DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 19:44:43 2017)
ID: 2156; threads 26; handles 887; mem 413116.00 (811496.00)kB; time: 2d 21h 9m 26s

MEMORY INFO: Memory PF:974.0, Ph:985.0, V:794.0;  
MEMORY INFO: Process info - Handles: 888, Memory: PF:405.3,peak PF: 507.5, WS: 226.8, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 19:44:43 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000201    0.000215    0.000086 )
      -0.061217   -0.141574   -0.029603   (  0.000216    0.000231    0.000093 )
      -0.144765    0.099426   -0.015623   (  0.000198    0.000212    0.000085 )
      3.86872 (    0.00483 )     3.86925 (    0.00512 )    12.88557 (    0.01790 )
     89.93104 (    0.11003 )    89.70881 (    0.10678 )    89.99474 (    0.10410 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_crystal.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_datared.ini_report)
DELETE INFO: Deleting rrprof file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 19:44:43 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000201    0.000215    0.000086 )
      -0.061217   -0.141574   -0.029603   (  0.000216    0.000231    0.000093 )
      -0.144765    0.099426   -0.015623   (  0.000198    0.000212    0.000085 )
   M - matrix:
       0.033615   -0.000003   -0.000051   (  0.000074    0.000055    0.000019 )
      -0.000003    0.033605   -0.000012   (  0.000055    0.000082    0.000020 )
      -0.000051   -0.000012    0.003030   (  0.000019    0.000020    0.000010 )
    unit cell:
       3.869(5)  3.869(5) 12.886(18)       
      89.93(11) 89.71(11) 89.99(10)  
      V = 192.9(4) 
    unit cell:
       3.875(4)  3.875(4) 12.85(4)       
      90.0      90.0      90.0     
      V = 192.9(6) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
PROFFITPEAK info: 53 peaks in the peak location table
UB fit with 21 obs out of 23 (total:23,skipped:0) (91.30%)
   UB - matrix:
       0.095435    0.058758   -0.043705   (  0.000960    0.001607    0.000129 )
      -0.066486   -0.138571   -0.029827   (  0.000921    0.001543    0.000124 )
      -0.142234    0.103562   -0.015315   (  0.000691    0.001156    0.000093 )
   M - matrix:
       0.033759    0.000091   -0.000010   (  0.000295    0.000293    0.000055 )
       0.000091    0.033380   -0.000021   (  0.000293    0.000525    0.000088 )
      -0.000010   -0.000021    0.003034   (  0.000055    0.000088    0.000014 )
    unit cell:
       3.86(2)  3.88(2) 12.88(7)       
      89.9(5)  89.9(4)  90.2(4)  
      V = 193(2) 
UB fit with 21 obs out of 23 (total:23,skipped:0) (91.30%)
   UB - matrix:
       0.095435    0.058758   -0.043705   (  0.000960    0.001607    0.000129 )
      -0.066486   -0.138571   -0.029827   (  0.000921    0.001543    0.000124 )
      -0.142234    0.103562   -0.015315   (  0.000691    0.001156    0.000093 )
   M - matrix:
       0.033759    0.000091   -0.000010   (  0.000295    0.000293    0.000055 )
       0.000091    0.033380   -0.000021   (  0.000293    0.000525    0.000088 )
      -0.000010   -0.000021    0.003034   (  0.000055    0.000088    0.000014 )
    unit cell:
       3.86(2)  3.88(2) 12.88(7)       
      89.9(5)  89.9(4)  90.2(4)  
      V = 193(2) 
OTKP changes: 11 1 1 1 
   No constraint
   UB - matrix:
       0.092412    0.056784   -0.042558   (  0.000942    0.001670    0.000132 )
      -0.063308   -0.131039   -0.029221   (  0.000791    0.001403    0.000110 )
      -0.138971    0.100433   -0.014810   (  0.000538    0.000954    0.000075 )
   M - matrix:
       0.031861   -0.000414   -0.000025   (  0.000250    0.000257    0.000050 )
      -0.000414    0.030483   -0.000075   (  0.000257    0.000456    0.000085 )
      -0.000025   -0.000075    0.002884   (  0.000050    0.000085    0.000013 )
   Constraint
   UB - matrix:
       0.092412    0.056784   -0.042558   (  0.000942    0.001670    0.000132 )
      -0.063308   -0.131039   -0.029221   (  0.000791    0.001403    0.000110 )
      -0.138971    0.100433   -0.014810   (  0.000538    0.000954    0.000075 )
   M - matrix:
       0.031672    0.000000    0.000000   (  0.000156    0.000000    0.000000 )
       0.000000    0.031672    0.000000   (  0.000000    0.000156    0.000000 )
       0.000000    0.000000    0.002889   (  0.000000    0.000000    0.000009 )
UB fit with 21 obs out of 23 (total:23,skipped:0) (91.30%)
    unit cell:
       3.974(19)  4.06(2) 13.21(7)       
      89.5(5)    89.8(4)  89.2(4)  
      V = 213(2) 
    unit cell:
       4.008(10)  4.008(10) 13.27(2)       
      90.0       90.0       90.0     
      V = 213.2(8) 
UB fit with 21 obs out of 23 (total:23,skipped:0) (91.30%)
   UB - matrix:
       0.092412    0.056784   -0.042558   (  0.000942    0.001670    0.000132 )
      -0.063308   -0.131039   -0.029221   (  0.000791    0.001403    0.000110 )
      -0.138971    0.100433   -0.014810   (  0.000538    0.000954    0.000075 )
   M - matrix:
       0.031861   -0.000414   -0.000025   (  0.000250    0.000257    0.000050 )
      -0.000414    0.030483   -0.000075   (  0.000257    0.000456    0.000085 )
      -0.000025   -0.000075    0.002884   (  0.000050    0.000085    0.000013 )
    unit cell:
       3.974(19)  4.06(2) 13.21(7)       
      89.5(5)    89.8(4)  89.2(4)  
      V = 213(2) 
OTKP changes: 12 1 1 1 
OTKP changes: 12 1 1 1 
   No constraint
   UB - matrix:
       0.092412    0.056784   -0.042558   (  0.000942    0.001670    0.000132 )
      -0.063308   -0.131039   -0.029221   (  0.000791    0.001403    0.000110 )
      -0.138971    0.100433   -0.014810   (  0.000538    0.000954    0.000075 )
   M - matrix:
       0.031861   -0.000414   -0.000025   (  0.000250    0.000257    0.000050 )
      -0.000414    0.030483   -0.000075   (  0.000257    0.000456    0.000085 )
      -0.000025   -0.000075    0.002884   (  0.000050    0.000085    0.000013 )
   Constraint
   UB - matrix:
       0.092412    0.056784   -0.042558   (  0.000942    0.001670    0.000132 )
      -0.063308   -0.131039   -0.029221   (  0.000791    0.001403    0.000110 )
      -0.138971    0.100433   -0.014810   (  0.000538    0.000954    0.000075 )
   M - matrix:
       0.031672    0.000000    0.000000   (  0.000156    0.000000    0.000000 )
       0.000000    0.031672    0.000000   (  0.000000    0.000156    0.000000 )
       0.000000    0.000000    0.002889   (  0.000000    0.000000    0.000009 )
UB fit with 21 obs out of 23 (total:23,skipped:0) (91.30%)
    unit cell:
       3.974(19)  4.06(2) 13.21(7)       
      89.5(5)    89.8(4)  89.2(4)  
      V = 213(2) 
    unit cell:
       4.008(10)  4.008(10) 13.27(2)       
      90.0       90.0       90.0     
      V = 213.2(8) 
23 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"
Run 1 Omega scan: (-21.000 - 4.000,25 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 258 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
WARNING: Detector distance in recorded image deviates from current instrument model by more than 1mm (image=55.000;instrument model=56.674)!
21 of 51 peaks identified as outliers and rejected
30 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
30 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1.tabbin file
30 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.39- 2.20  |         3    |    1.345 ( 0.454)   |    0.671 ( 0.053)   |    3.826 ( 0.071)   |
  1.92- 1.88  |         3    |    1.845 ( 0.144)   |    0.812 ( 0.213)   |    2.948 ( 1.144)   |
  1.76- 1.72  |         3    |    2.215 ( 0.087)   |    0.853 ( 0.071)   |    2.313 ( 1.408)   |
  1.70- 1.65  |         3    |    2.180 ( 0.185)   |    0.929 ( 0.132)   |    4.385 ( 0.077)   |
  1.65- 1.52  |         3    |    2.242 ( 0.315)   |    0.916 ( 0.089)   |    3.368 ( 0.628)   |
  1.52- 1.38  |         3    |    2.070 ( 0.392)   |    0.837 ( 0.074)   |    3.646 ( 0.153)   |
  1.37- 1.31  |         3    |    2.335 ( 0.619)   |    0.813 ( 0.162)   |    1.908 ( 1.736)   |
  1.25- 1.14  |         3    |    2.461 ( 0.598)   |    0.859 ( 0.122)   |    3.035 ( 0.541)   |
  1.07- 1.01  |         3    |    3.218 ( 0.239)   |    0.857 ( 0.094)   |    3.778 ( 0.696)   |
  0.93- 0.89  |         3    |    3.466 ( 0.326)   |    0.734 ( 0.025)   |    1.757 ( 0.876)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.39- 0.89  |        30    |    2.338 ( 0.696)   |    0.828 ( 0.138)   |    3.097 ( 1.231)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
UB fit with 30 obs out of 30 (total:30,skipped:0) (100.00%)
   UB - matrix:
       0.092646    0.055344   -0.042768   (  0.000152    0.000238    0.000030 )
      -0.064574   -0.132795   -0.029183   (  0.000216    0.000339    0.000043 )
      -0.138779    0.101879   -0.014871   (  0.000263    0.000412    0.000052 )
   M - matrix:
       0.032013   -0.000436   -0.000014   (  0.000083    0.000076    0.000013 )
      -0.000436    0.031077   -0.000007   (  0.000076    0.000126    0.000017 )
      -0.000014   -0.000007    0.002902   (  0.000013    0.000017    0.000004 )
    unit cell:
       3.965(6)  4.024(6) 13.167(14)       
      89.96(11) 89.92(10) 89.21(12)  
      V = 210.0(5) 
OTKP changes: 30 1 1 1 
OTKP changes: 30 1 1 1 
   No constraint
   UB - matrix:
       0.092646    0.055344   -0.042768   (  0.000152    0.000238    0.000030 )
      -0.064574   -0.132795   -0.029183   (  0.000216    0.000339    0.000043 )
      -0.138779    0.101879   -0.014871   (  0.000263    0.000412    0.000052 )
   M - matrix:
       0.032013   -0.000436   -0.000014   (  0.000083    0.000076    0.000013 )
      -0.000436    0.031077   -0.000007   (  0.000076    0.000126    0.000017 )
      -0.000014   -0.000007    0.002902   (  0.000013    0.000017    0.000004 )
   Constraint
   UB - matrix:
       0.092646    0.055344   -0.042768   (  0.000152    0.000238    0.000030 )
      -0.064574   -0.132795   -0.029183   (  0.000216    0.000339    0.000043 )
      -0.138779    0.101879   -0.014871   (  0.000263    0.000412    0.000052 )
   M - matrix:
       0.032110    0.000000    0.000000   (  0.000041    0.000000    0.000000 )
       0.000000    0.032110    0.000000   (  0.000000    0.000041    0.000000 )
       0.000000    0.000000    0.002902   (  0.000000    0.000000    0.000005 )
UB fit with 30 obs out of 30 (total:30,skipped:0) (100.00%)
    unit cell:
       3.965(6)  4.024(6) 13.167(14)       
      89.96(11) 89.92(10) 89.21(12)  
      V = 210.0(5) 
    unit cell:
       3.982(3)  3.982(3) 13.246(12)       
      90.0      90.0      90.0       
      V = 210.0(3) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-21.000 - 4.000,25 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 252 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
WARNING: Detector distance in recorded image deviates from current instrument model by more than 1mm (image=55.000;instrument model=56.674)!
19 of 50 peaks identified as outliers and rejected
31 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
31 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1.tabbin file
31 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.39- 2.19  |         3    |    1.350 ( 0.447)   |    0.677 ( 0.043)   |    3.833 ( 0.077)   |
  1.92- 1.76  |         3    |    1.991 ( 0.371)   |    0.705 ( 0.087)   |    2.253 ( 0.461)   |
  1.73- 1.70  |         3    |    2.253 ( 0.115)   |    0.865 ( 0.060)   |    3.011 ( 1.600)   |
  1.70- 1.65  |         3    |    2.243 ( 0.316)   |    0.938 ( 0.121)   |    3.634 ( 0.707)   |
  1.56- 1.52  |         3    |    2.112 ( 0.167)   |    0.915 ( 0.057)   |    3.599 ( 0.401)   |
  1.47- 1.37  |         3    |    1.682 ( 0.501)   |    0.760 ( 0.110)   |    3.401 ( 0.591)   |
  1.31- 1.29  |         3    |    2.077 ( 0.314)   |    0.744 ( 0.143)   |    1.864 ( 1.671)   |
  1.25- 1.14  |         3    |    2.521 ( 0.572)   |    0.862 ( 0.106)   |    3.049 ( 0.761)   |
  1.06- 1.01  |         3    |    3.212 ( 0.270)   |    0.921 ( 0.139)   |    3.698 ( 0.643)   |
  0.91- 0.83  |         4    |    3.077 ( 0.623)   |    0.766 ( 0.141)   |    2.195 ( 1.056)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.39- 0.83  |        31    |    2.278 ( 0.688)   |    0.814 ( 0.141)   |    3.026 ( 1.158)   |

Optimal grid size for profile fitting: 15 x 15


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-14.2  |         3    |    1.606 ( 0.589)   |    0.814 ( 0.143)   |    4.006 ( 0.186)   |
 15.2-16.5  |         3    |    2.103 ( 0.457)   |    0.823 ( 0.033)   |    2.470 ( 1.308)   |
 16.6-18.1  |         3    |    2.370 ( 0.078)   |    0.939 ( 0.122)   |    3.566 ( 0.809)   |
 19.9-24.4  |         3    |    2.205 ( 0.278)   |    0.930 ( 0.052)   |    3.724 ( 0.395)   |
 25.1-29.3  |         3    |    2.033 ( 1.069)   |    0.762 ( 0.145)   |    3.508 ( 0.672)   |
 29.4-30.4  |         3    |    2.850 ( 0.310)   |    0.894 ( 0.136)   |    3.614 ( 0.596)   |
 32.0-34.2  |         3    |    2.180 ( 0.441)   |    0.717 ( 0.007)   |    2.712 ( 0.864)   |
 34.3-34.5  |         3    |    1.972 ( 0.348)   |    0.696 ( 0.076)   |    2.807 ( 1.054)   |
 34.9-37.6  |         3    |    3.049 ( 0.628)   |    0.850 ( 0.117)   |    3.261 ( 0.081)   |
 38.1-43.9  |         4    |    2.381 ( 0.730)   |    0.738 ( 0.164)   |    1.201 ( 1.014)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-43.9  |        31    |    2.278 ( 0.688)   |    0.814 ( 0.141)   |    3.026 ( 1.158)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0112 b=0.88
 e2 dimension: a=-0.0086 b=1.31
 e3 dimension: a=-0.0138 b=1.50

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3998 lp-corr:      2311
Maximum peak integral for reflections I/sig<=    100 - raw:    347873 lp-corr:    136418
Maximum peak integral for reflections I/sig<=  10000 - raw:    726711 lp-corr:    178697
PROFFITPEAK - Finished at Mon May 08 19:44:50 2017
PROFFITMAIN - Started at Mon May 08 19:44:50 2017
OTKP changes: 31 1 1 1 
   No constraint
   UB - matrix:
       0.094940    0.057303   -0.043867   (  0.000141    0.000238    0.000028 )
      -0.067115   -0.139676   -0.029738   (  0.000113    0.000191    0.000022 )
      -0.141633    0.104581   -0.015397   (  0.000103    0.000173    0.000020 )
   M - matrix:
       0.033578    0.000003    0.000012   (  0.000042    0.000041    0.000008 )
       0.000003    0.033730    0.000030   (  0.000041    0.000070    0.000013 )
       0.000012    0.000030    0.003046   (  0.000008    0.000013    0.000003 )
   Constraint
   UB - matrix:
       0.094940    0.057303   -0.043867   (  0.000141    0.000238    0.000028 )
      -0.067115   -0.139676   -0.029738   (  0.000113    0.000191    0.000022 )
      -0.141633    0.104581   -0.015397   (  0.000103    0.000173    0.000020 )
   M - matrix:
       0.033608    0.000000    0.000000   (  0.000019    0.000000    0.000000 )
       0.000000    0.033608    0.000000   (  0.000000    0.000019    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000002 )
UB fit with 31 obs out of 31 (total:31,skipped:0) (100.00%)
    unit cell:
       3.871(3)  3.862(3) 12.852(10)       
      90.17(6)  90.07(6)  90.00(6)   
      V = 192.1(2) 
    unit cell:
       3.8666(11)  3.8666(11) 12.851(4)       
      90.0        90.0        90.0      
      V = 192.14(9) 

*** 3D integration started - run 1 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Run 1 Omega scan: (-21.000 - 4.000,25 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 339 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.094940    0.057303   -0.043867   (  0.000141    0.000238    0.000028 )
      -0.067115   -0.139676   -0.029738   (  0.000113    0.000191    0.000022 )
      -0.141633    0.104581   -0.015397   (  0.000103    0.000173    0.000020 )
   M - matrix:
       0.033578    0.000003    0.000012   (  0.000042    0.000041    0.000008 )
       0.000003    0.033730    0.000030   (  0.000041    0.000070    0.000013 )
       0.000012    0.000030    0.003046   (  0.000008    0.000013    0.000003 )
   Constraint
   UB - matrix:
       0.094940    0.057303   -0.043867   (  0.000141    0.000238    0.000028 )
      -0.067115   -0.139676   -0.029738   (  0.000113    0.000191    0.000022 )
      -0.141633    0.104581   -0.015397   (  0.000103    0.000173    0.000020 )
   M - matrix:
       0.033608    0.000000    0.000000   (  0.000019    0.000000    0.000000 )
       0.000000    0.033608    0.000000   (  0.000000    0.000019    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000002 )
UB fit with 31 obs out of 31 (total:31,skipped:0) (100.00%)
    unit cell:
       3.871(3)  3.862(3) 12.852(10)       
      90.17(6)  90.07(6)  90.00(6)   
      V = 192.1(2) 
    unit cell:
       3.8666(11)  3.8666(11) 12.851(4)       
      90.0        90.0        90.0      
      V = 192.14(9) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.094940    0.057303   -0.043867   (  0.000141    0.000238    0.000028 )
      -0.067115   -0.139676   -0.029738   (  0.000113    0.000191    0.000022 )
      -0.141633    0.104581   -0.015397   (  0.000103    0.000173    0.000020 )
   M - matrix:
       0.033578    0.000003    0.000012   (  0.000042    0.000041    0.000008 )
       0.000003    0.033730    0.000030   (  0.000041    0.000070    0.000013 )
       0.000012    0.000030    0.003046   (  0.000008    0.000013    0.000003 )
   Constraint
   UB - matrix:
       0.094940    0.057303   -0.043867   (  0.000141    0.000238    0.000028 )
      -0.067115   -0.139676   -0.029738   (  0.000113    0.000191    0.000022 )
      -0.141633    0.104581   -0.015397   (  0.000103    0.000173    0.000020 )
   M - matrix:
       0.033608    0.000000    0.000000   (  0.000019    0.000000    0.000000 )
       0.000000    0.033608    0.000000   (  0.000000    0.000019    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000002 )
UB fit with 31 obs out of 31 (total:31,skipped:0) (100.00%)
    unit cell:
       3.871(3)  3.862(3) 12.852(10)       
      90.17(6)  90.07(6)  90.00(6)   
      V = 192.1(2) 
    unit cell:
       3.8666(11)  3.8666(11) 12.851(4)       
      90.0        90.0        90.0      
      V = 192.14(9) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
111 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 19:44:52 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 4.000,25 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
PROFFIT INFO: signal sum: min=-1996.0000 max=690626.0000
PROFFIT INFO: signal sum lp corr: min=-1962.8838 max=164174.7600
PROFFIT INFO: background sum: min=671.0000 max=18114.0000
PROFFIT INFO: background sum sig2: min=6986.0000 max=32466.0000
PROFFIT INFO: num of signal pixels: min=882 max=4638
PROFFIT INFO: Inet: min=-23554.6074 max=1970097.3750
PROFFIT INFO: sig(Inet): min=1009.2758 max=19010.3574
PROFFIT INFO: Inet/sig(Inet): min=-2.53 max=118.83
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       14      25      33      42      43      63      76     100     106     111     111
Percent     12.6    22.5    29.7    37.8    38.7    56.8    68.5    90.1    95.5   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          111    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          111    100.00%
Overall                   0.05% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1970097-    372498            11        819577.86          56.98     100.00
    351924-    164702            11        254362.81          30.19     100.00
    163869-    112267            11        141495.79          21.06     100.00
    101984-     52772            11         76237.76          12.02     100.00
     51652-     32120            11         44052.84           8.54     100.00
     31724-     19856            11         26105.59           5.73      81.82
     17567-     11264            11         14711.76           2.69      27.27
     11255-      6248            11          8794.41           2.55      18.18
      5958-      -614            11          3321.81           0.74       0.00
      -873-    -23555            12         -7009.18          -0.92       0.00
------------------------------------------------------------------------------------
   1970097-    -23555           111        136857.27          13.82      62.16
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            11        263567.37          30.84      100.00
      1.85-      1.60            11        275561.46          27.98       81.82
      1.60-      1.38            11        244045.14          21.64       72.73
      1.34-      1.26            11         42634.19           6.86       54.55
      1.22-      1.09            11         94666.88          13.23       63.64
      1.07-      1.00            11        104349.24          10.52       63.64
      0.99-      0.91            11        181320.55          12.59       81.82
      0.91-      0.88            11         60405.76           6.36       45.45
      0.88-      0.82            11         96088.18           7.97       36.36
      0.81-      0.73            12         16844.20           1.38       25.00
------------------------------------------------------------------------------------
      6.41-      0.73           111        136857.27          13.82       62.16
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:44:52 2017
Sorting 111 observations
7 unique observations with >     7.00 F2/sig(F2)
111 observations in 1 runs
Run #  start #  end #  total #
    1       1      23      23
Total number of frames 23
Maximum number of 7 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
111 observations in 1 runs
Run #  start #  end #  total #
    1       0       5       6
Total number of frames 6
Number of detector regions 16
Observations within the detector region: min=0 (region #5), max=16 (region #7), average=6.9
SCALE3 WARNING: Detector region with no observations found! Reduce the detector grid size or lower the I/sigma threshold
SCALE3 WARNING: Detector area scaling turned off
51 observations >     7.00 F2/sig(F2)
51 observations in 1 runs
Run #  start #  end #  total #
    1       0       5       6
Total number of frames 6
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 51 removed 43 = 8, unique = 4)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
! SCALE3 WARNING: Detector area scaling turned off due to insufficient data coverage - try to reduce grid size
PROFFIT INFO: Inet (after scale3 abspack): min=-23554.6074 max=1970097.3750
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=1009.2758 max=19010.3574

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/1 frame:2/24
111 reflections read from tmp file
97 reflections are rejected (10 as outliers, 87 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0      7

Initial Chi^2=   3.99126
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.65592
Current error model SIG(F2)^2 = 293.25*I_RAW + 284.76*I_BACK+(0.00000*<F2>)^2
Negative value encountered! Resetting parameters to initial values...
Cycle 2, Chi^2=   0.83717
Current error model SIG(F2)^2 =  42.86*I_RAW + 337.30*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.97210
Current error model SIG(F2)^2 =  42.86*I_RAW + 284.56*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.96290
Current error model SIG(F2)^2 =  42.86*I_RAW + 287.68*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.96350
Current error model SIG(F2)^2 =  42.86*I_RAW + 287.47*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.96350
Final error model SIG(F2)^2 =  42.86*I_RAW + 287.47*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1970097-    372498            11        819577.86          53.03     100.00
    351924-    164702            11        254362.81          25.86     100.00
    163869-    112267            11        141495.79          16.87     100.00
    101984-     52772            11         76237.76           9.72     100.00
     51652-     32120            11         44052.84           6.11      90.91
     31724-     19856            11         26105.59           4.06      63.64
     17567-     11264            11         14711.76           2.26      18.18
     11255-      6248            11          8794.41           1.87      18.18
      5958-      -614            11          3321.81           0.59       0.00
      -873-    -23555            12         -7009.18          -0.81       0.00
------------------------------------------------------------------------------------
   1970097-    -23555           111        136857.27          11.84      58.56
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            11        263567.37          27.53      100.00
      1.85-      1.60            11        275561.46          25.07       72.73
      1.60-      1.38            11        244045.14          19.07       72.73
      1.34-      1.26            11         42634.19           5.26       54.55
      1.22-      1.09            11         94666.88          10.54       54.55
      1.07-      1.00            11        104349.24           8.42       63.64
      0.99-      0.91            11        181320.55          10.43       63.64
      0.91-      0.88            11         60405.76           5.10       45.45
      0.88-      0.82            11         96088.18           6.43       36.36
      0.81-      0.73            12         16844.20           1.50       25.00
------------------------------------------------------------------------------------
      6.41-      0.73           111        136857.27          11.84       58.56
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            11        263567.37          27.53      100.00
      6.41-      1.60            22        269564.41          26.30       86.36
      6.41-      1.38            33        261057.99          23.89       81.82
      6.41-      1.26            44        206452.04          19.23       75.00
      6.41-      1.09            55        184095.01          17.49       70.91
      6.41-      1.00            66        170804.05          15.98       69.70
      6.41-      0.91            77        172306.40          15.19       68.83
      6.41-      0.88            88        158318.82          13.93       65.91
      6.41-      0.82            99        151404.31          13.09       62.63
      6.41-      0.73           111        136857.27          11.84       58.56
------------------------------------------------------------------------------------
      6.41-      0.73           111        136857.27          11.84       58.56
 
Scale applied to data: s=0.508 (maximum obs:1970097.375,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.358; Rsigma      0.066:  data 111  -> merged 98
With outlier rejection...
Rint      0.308; Rsigma      0.066:  data 110  -> merged 98
Rejected total: 1, method kkm 1, method Blessing 0

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.851), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.728465, 6.425740


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.85 -    1.87       10       21     1.00    47.62       10
   1.85 -    1.44       15       21     1.13    71.43       17
   1.43 -    1.24       12       21     1.25    57.14       15
   1.23 -    1.14        6       21     1.33    28.57        8
   1.12 -    1.04        7       21     1.14    33.33        8
   1.04 -    0.96        8       21     1.13    38.10        9
   0.96 -    0.92        6       21     1.17    28.57        7
   0.92 -    0.88        9       21     1.22    42.86       11
   0.88 -    0.85        6       21     1.00    28.57        6
   0.84 -    0.80       10       29     1.00    34.48       10
 ---------------------------------------------------------------
  12.85 -    0.80       89      218     1.13    40.83      101
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:44:52 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.870824   3.862091  12.852453  90.1679  90.0665  90.0042 

     109 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =   10.77


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0     54     57     51     55     81     71     75    109


N (int>3sigma) =      0     29     32     29     33     45     39     43     63


Mean intensity =    0.0   61.8   60.9   36.6   63.8   53.5   59.5   53.9   60.7


Mean int/sigma =    0.0   10.2   10.4    8.2   10.4    9.6   10.9   10.6   10.8

Lattice type: P chosen          Volume:       192.14

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000 -1.0000  0.0000   -1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.862    3.871   12.852   90.07   90.17   90.00 

Niggli form:     a.a =    14.916      b.b =    14.983      c.c =   165.186
                 b.c =    -0.058      a.c =    -0.145      a.b =    -0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.170    TETRAGONAL P-lattice R(int) = 0.310 [    12] Vol =    192.1
Cell:    3.862   3.871  12.852   90.07   90.17   90.00    Volume:       192.14
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.170  ORTHORHOMBIC C-lattice R(int) = 0.408 [    11] Vol =    384.3
Cell:    5.468   5.468  12.852   89.93   90.17   89.87    Volume:       384.27
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.157  ORTHORHOMBIC P-lattice R(int) = 0.349 [     8] Vol =    192.1
Cell:    3.862   3.871  12.852   90.07   90.17   90.00    Volume:       192.14
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.111    MONOCLINIC C-lattice R(int) = 0.604 [     5] Vol =    192.1
Cell:    5.468   5.468  12.852   90.07   90.17   90.13    Volume:       384.27
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.111    MONOCLINIC C-lattice R(int) = 0.604 [     5] Vol =    192.1
Cell:    5.468   5.468  12.852   89.93   90.17   89.87    Volume:       384.27
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.058    MONOCLINIC P-lattice R(int) = 0.321 [     3] Vol =    192.1
Cell:    3.862   3.871  12.852   90.07   90.17   90.00    Volume:       192.14
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.156    MONOCLINIC P-lattice R(int) = 0.558 [     5] Vol =    192.1
Cell:    3.862  12.852   3.871   90.07   90.00   90.17    Volume:       192.14
Matrix: 0.0000  1.0000  0.0000  0.0000  0.0000  1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.145    MONOCLINIC P-lattice R(int) = 0.113 [     1] Vol =    192.1
Cell:    3.871   3.862  12.852   90.17   90.07   90.00    Volume:       192.14
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =    192.1
Cell:    3.862   3.871  12.852   90.07   90.17   90.00    Volume:       192.14
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [35] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0     54     57     51     55     81     71     75    109


N (int>3sigma) =      0     29     32     29     33     45     39     43     63


Mean intensity =    0.0   61.8   60.9   36.6   63.8   53.5   59.5   53.9   60.7


Mean int/sigma =    0.0   10.2   10.4    8.2   10.4    9.6   10.9   10.6   10.8


Crystal system MONOCLINIC and Lattice type P selected

Mean |E*E-1| = 1.758 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        21--   b--   c--   n--  -21-   -a-   -c-   -n-  --21   --a   --b   --n


 N         1     8    10    10     0    12    12    14     4     2     1     1
 N I>3s    0     3     5     6     0    10     9    11     4     1     1     0
 <I>     1.2  34.6  95.4 111.7   0.0  37.9 117.2 104.0 227.2  15.9  30.5   1.2
 <I/s>   0.6   6.6  13.0  15.8   0.0  12.1  20.7  19.3  30.0   4.2   7.8   0.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

                P2(1)      4     A     Y     Y     Y     Y    13004     370    0.113        1
              P2(1)/m     11     C     N     N     N     N     1495     745    0.113        1
                   P2      3     A     Y     Y     Y     Y       58      28    0.113        1
                   Pm      6     A     N     ?     Y     Y        5      22    0.000        0
                 P2/m     10     C     N     N     N     N       52      91    0.113        1
 0k0, with too little data to consider diffraction symbol

 P2(1)/m		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y+1/2,-z 
  (3) -x,-y,-z                            (4)  x,-y+1/2, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P2(1)/m 
REM P2(1)/m (#11 in standard setting)
CELL 0.71073   3.870824   3.862091  12.852453  90.1679  90.0665  90.0042
ZERR    1.00   0.002884   0.003076   0.009984   0.0654   0.0623   0.0626
LATT  1
SYMM -x, y+1/2,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  1970097-   90081       35       35       32    1.1    383015.74    30.19    0.270    0.270
    84472-   15251       38       37       32    1.2     40551.05     5.68    0.400    0.400
    12917-  -23555       38       38       34    1.1      2703.96     0.61    0.748    1.255
------------------------------------------------------------------------------------------
  1970097-  -23555      111      110       98    1.1    136442.64    11.73    0.308    0.310
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.30       37       36       32             1.1    239409.27    21.89    0.170    0.170     0.030
1.29-0.93       38       38       32             1.2    116186.24     9.22    0.325    0.330     0.079
0.93-0.73       36       36       34             1.1     54857.76     4.22    0.532    0.532     0.186
------------------------------------------------------------------------------------------------------
 inf-0.73      111      110       98             1.1    136442.64    11.73    0.308    0.310     0.066
 inf-0.80      103      102       90             1.1    145549.80    12.51    0.308    0.310     0.061
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.30       36       54       32   59.3      1.1    239409.27    22.71    0.170    0.070
1.29-0.93       38       90       32   35.6      1.2    116186.24    10.15    0.325    0.055
0.93-0.73       36      140       34   24.3      1.1     54857.76     4.54    0.532    0.102
--------------------------------------------------------------------------------------------
 inf-0.73      110      284       98   34.5      1.1    136442.64    12.42    0.308    0.064
 inf-0.80      102      217       90   41.5      1.1    145549.80    13.25    0.308    0.064
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.094940    0.057303   -0.043867   (  0.000141    0.000238    0.000028 )
      -0.067115   -0.139676   -0.029738   (  0.000113    0.000191    0.000022 )
      -0.141633    0.104581   -0.015397   (  0.000103    0.000173    0.000020 )
   M - matrix:
       0.033578    0.000003    0.000012   (  0.000042    0.000041    0.000008 )
       0.000003    0.033730    0.000030   (  0.000041    0.000070    0.000013 )
       0.000012    0.000030    0.003046   (  0.000008    0.000013    0.000003 )
   Constraint
   UB - matrix:
       0.094940    0.057303   -0.043867   (  0.000141    0.000238    0.000028 )
      -0.067115   -0.139676   -0.029738   (  0.000113    0.000191    0.000022 )
      -0.141633    0.104581   -0.015397   (  0.000103    0.000173    0.000020 )
   M - matrix:
       0.033625    0.000000    0.000018   (  0.000036    0.000000    0.000007 )
       0.000000    0.033482    0.000000   (  0.000000    0.000067    0.000000 )
       0.000018    0.000000    0.003044   (  0.000007    0.000000    0.000002 )
    unit cell:
       3.871(3)  3.862(3) 12.852(10)       
      90.17(6)  90.07(6)  90.00(6)   
      V = 192.1(2) 
    unit cell:
       3.864(2)  3.872(4) 12.842(4)       
      90.0      90.10(4)  90.0      
      V = 192.1(2) 
Laue class changed...
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 4.000,25 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
PROFFIT INFO: signal sum: min=-1996.0000 max=690626.0000
PROFFIT INFO: signal sum lp corr: min=-1962.8838 max=164174.7600
PROFFIT INFO: background sum: min=671.0000 max=18114.0000
PROFFIT INFO: background sum sig2: min=6986.0000 max=32466.0000
PROFFIT INFO: num of signal pixels: min=882 max=4638
PROFFIT INFO: Inet: min=-23554.6074 max=1970097.3750
PROFFIT INFO: sig(Inet): min=1009.2758 max=19010.3574
PROFFIT INFO: Inet/sig(Inet): min=-2.53 max=118.83
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       28      50      66      84      86     126     152     200     212     222     222
Percent     12.6    22.5    29.7    37.8    38.7    56.8    68.5    90.1    95.5   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          111    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          111    100.00%
Overall                   0.05% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1970097-    372498            11        819577.86          56.98     100.00
    351924-    164702            11        254362.81          30.19     100.00
    163869-    112267            11        141495.79          21.06     100.00
    101984-     52772            11         76237.76          12.02     100.00
     51652-     32120            11         44052.84           8.54     100.00
     31724-     19856            11         26105.59           5.73      81.82
     17567-     11264            11         14711.76           2.69      27.27
     11255-      6248            11          8794.41           2.55      18.18
      5958-      -614            11          3321.81           0.74       0.00
      -873-    -23555            12         -7009.18          -0.92       0.00
------------------------------------------------------------------------------------
   1970097-    -23555           111        136857.27          13.82      62.16
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            11        263567.37          30.84      100.00
      1.85-      1.60            11        275561.46          27.98       81.82
      1.60-      1.38            11        244045.14          21.64       72.73
      1.34-      1.25            11         42634.19           6.86       54.55
      1.22-      1.09            11         94666.88          13.23       63.64
      1.07-      0.99            11        104349.24          10.52       63.64
      0.99-      0.91            11        181320.55          12.59       81.82
      0.91-      0.88            11         60405.76           6.36       45.45
      0.87-      0.82            11         96088.18           7.97       36.36
      0.81-      0.73            12         16844.20           1.38       25.00
------------------------------------------------------------------------------------
      6.41-      0.73           111        136857.27          13.82       62.16
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:44:53 2017
Sorting 111 observations
0 unique observations with >     7.00 F2/sig(F2)
111 observations in 1 runs
Run #  start #  end #  total #
    1       1      23      23
Total number of frames 23
Maximum number of 0 frame scales suggested for reliable scaling
Can't fit requested scale/empirical absorption model (pTmpToScale3AbspackHKL)

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/24
111 reflections read from tmp file
109 reflections are rejected (0 as outliers, 109 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0      1

Initial Chi^2=   0.94490
Matrix singular! Refinement stopped...
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1970097-    372498            11        819577.86          56.98     100.00
    351924-    164702            11        254362.81          30.19     100.00
    163869-    112267            11        141495.79          21.06     100.00
    101984-     52772            11         76237.76          12.02     100.00
     51652-     32120            11         44052.84           8.54     100.00
     31724-     19856            11         26105.59           5.73      81.82
     17567-     11264            11         14711.76           2.69      27.27
     11255-      6248            11          8794.41           2.55      18.18
      5958-      -614            11          3321.81           0.74       0.00
      -873-    -23555            12         -7009.18          -0.92       0.00
------------------------------------------------------------------------------------
   1970097-    -23555           111        136857.27          13.82      62.16
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            11        263567.37          30.84      100.00
      1.85-      1.60            11        275561.46          27.98       81.82
      1.60-      1.38            11        244045.14          21.64       72.73
      1.34-      1.25            11         42634.19           6.86       54.55
      1.22-      1.09            11         94666.88          13.23       63.64
      1.07-      0.99            11        104349.24          10.52       63.64
      0.99-      0.91            11        181320.55          12.59       81.82
      0.91-      0.88            11         60405.76           6.36       45.45
      0.87-      0.82            11         96088.18           7.97       36.36
      0.81-      0.73            12         16844.20           1.38       25.00
------------------------------------------------------------------------------------
      6.41-      0.73           111        136857.27          13.82       62.16
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            11        263567.37          30.84      100.00
      6.41-      1.60            22        269564.41          29.41       90.91
      6.41-      1.38            33        261057.99          26.82       84.85
      6.41-      1.25            44        206452.04          21.83       77.27
      6.41-      1.09            55        184095.01          20.11       74.55
      6.41-      0.99            66        170804.05          18.51       72.73
      6.41-      0.91            77        172306.40          17.67       74.03
      6.41-      0.88            88        158318.82          16.25       70.45
      6.41-      0.82            99        151404.31          15.33       66.67
      6.41-      0.73           111        136857.27          13.82       62.16
------------------------------------------------------------------------------------
      6.41-      0.73           111        136857.27          13.82       62.16
 
Scale applied to data: s=0.508 (maximum obs:1970097.375,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.113; Rsigma      0.056:  data 111  -> merged 110
With outlier rejection...
Rint      0.113; Rsigma      0.056:  data 111  -> merged 110
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (3.864, 3.872, 12.842), (alpha, beta, gamma) = (90.000, 90.101, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.728388, 6.421177


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.85 -    1.85       11       45     1.00    24.44       11
   1.83 -    1.43       17       45     1.00    37.78       17
   1.43 -    1.22       14       45     1.07    31.11       15
   1.22 -    1.11        9       45     1.00    20.00        9
   1.10 -    1.03       10       45     1.00    22.22       10
   1.03 -    0.96        8       45     1.00    17.78        8
   0.96 -    0.91        6       45     1.00    13.33        6
   0.91 -    0.87       13       45     1.00    28.89       13
   0.87 -    0.84        5       45     1.00    11.11        5
   0.84 -    0.80        8       51     1.00    15.69        8
 ---------------------------------------------------------------
  12.85 -    0.80      101      456     1.01    22.15      102
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:44:52 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.870824   3.862091  12.852453  90.1679  90.0665  90.0042 

     109 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =   10.77


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0     54     57     51     55     81     71     75    109


N (int>3sigma) =      0     29     32     29     33     45     39     43     63


Mean intensity =    0.0   61.8   60.9   36.6   63.8   53.5   59.5   53.9   60.7


Mean int/sigma =    0.0   10.2   10.4    8.2   10.4    9.6   10.9   10.6   10.8

Lattice type: P chosen          Volume:       192.14

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000 -1.0000  0.0000   -1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.862    3.871   12.852   90.07   90.17   90.00 

Niggli form:     a.a =    14.916      b.b =    14.983      c.c =   165.186
                 b.c =    -0.058      a.c =    -0.145      a.b =    -0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.170    TETRAGONAL P-lattice R(int) = 0.310 [    12] Vol =    192.1
Cell:    3.862   3.871  12.852   90.07   90.17   90.00    Volume:       192.14
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.170  ORTHORHOMBIC C-lattice R(int) = 0.408 [    11] Vol =    384.3
Cell:    5.468   5.468  12.852   89.93   90.17   89.87    Volume:       384.27
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.157  ORTHORHOMBIC P-lattice R(int) = 0.349 [     8] Vol =    192.1
Cell:    3.862   3.871  12.852   90.07   90.17   90.00    Volume:       192.14
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.111    MONOCLINIC C-lattice R(int) = 0.604 [     5] Vol =    192.1
Cell:    5.468   5.468  12.852   90.07   90.17   90.13    Volume:       384.27
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.111    MONOCLINIC C-lattice R(int) = 0.604 [     5] Vol =    192.1
Cell:    5.468   5.468  12.852   89.93   90.17   89.87    Volume:       384.27
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.058    MONOCLINIC P-lattice R(int) = 0.321 [     3] Vol =    192.1
Cell:    3.862   3.871  12.852   90.07   90.17   90.00    Volume:       192.14
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.156    MONOCLINIC P-lattice R(int) = 0.558 [     5] Vol =    192.1
Cell:    3.862  12.852   3.871   90.07   90.00   90.17    Volume:       192.14
Matrix: 0.0000  1.0000  0.0000  0.0000  0.0000  1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.145    MONOCLINIC P-lattice R(int) = 0.113 [     1] Vol =    192.1
Cell:    3.871   3.862  12.852   90.17   90.07   90.00    Volume:       192.14
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.000 [     0] Vol =    192.1
Cell:    3.862   3.871  12.852   90.07   90.17   90.00    Volume:       192.14
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [35] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0     54     57     51     55     81     71     75    109


N (int>3sigma) =      0     29     32     29     33     45     39     43     63


Mean intensity =    0.0   61.8   60.9   36.6   63.8   53.5   59.5   53.9   60.7


Mean int/sigma =    0.0   10.2   10.4    8.2   10.4    9.6   10.9   10.6   10.8


Crystal system MONOCLINIC and Lattice type P selected

Mean |E*E-1| = 1.758 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        21--   b--   c--   n--  -21-   -a-   -c-   -n-  --21   --a   --b   --n


 N         1     8    10    10     0    12    12    14     4     2     1     1
 N I>3s    0     3     5     6     0    10     9    11     4     1     1     0
 <I>     1.2  34.6  95.4 111.7   0.0  37.9 117.2 104.0 227.2  15.9  30.5   1.2
 <I/s>   0.6   6.6  13.0  15.8   0.0  12.1  20.7  19.3  30.0   4.2   7.8   0.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

                P2(1)      4     A     Y     Y     Y     Y    13004     370    0.113        1
              P2(1)/m     11     C     N     N     N     N     1495     745    0.113        1
                   P2      3     A     Y     Y     Y     Y       58      28    0.113        1
                   Pm      6     A     N     ?     Y     Y        5      22    0.000        0
                 P2/m     10     C     N     N     N     N       52      91    0.113        1
 0k0, with too little data to consider diffraction symbol

 P2(1)/m		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y+1/2,-z 
  (3) -x,-y,-z                            (4)  x,-y+1/2, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P2(1)/m 
REM P2(1)/m (#11 in standard setting)
CELL 0.71073   3.870824   3.862091  12.852453  90.1679  90.0665  90.0042
ZERR    1.00   0.002884   0.003076   0.009984   0.0654   0.0623   0.0626
LATT  1
SYMM -x, y+1/2,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  1970097-  146274       27       27       27    1.0    466204.50    39.78    0.000    0.000
   140070-   33899       27       27       27    1.0     76790.97    12.33    0.000    0.000
    32120-   10282       28       28       27    1.0     19094.69     4.22    0.113    0.113
     7909-  -23555       29       29       29    1.0      -150.77     0.32    0.000    0.000
------------------------------------------------------------------------------------------
  1970097-  -23555      111      111      110    1.0    136857.27    13.82    0.113    0.113
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.48       27       27       27             1.0    252733.23    27.80    0.000    0.000     0.023
1.48-1.10       28       28       27             1.0    117908.14    12.70    0.113    0.113     0.048
1.07-0.90       27       27       27             1.0    129928.33    11.04    0.000    0.000     0.065
0.89-0.73       29       29       29             1.0     53719.54     4.50    0.000    0.000     0.187
------------------------------------------------------------------------------------------------------
 inf-0.73      111      111      110             1.0    136857.27    13.82    0.113    0.113     0.056
 inf-0.80      103      103      102             1.0    145908.21    14.77    0.113    0.113     0.050
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.48       27       82       27   32.9      1.0    252733.23    27.80    0.000    0.000
1.48-1.10       28      109       27   24.8      1.0    117908.14    12.89    0.113    0.111
1.07-0.90       27      135       27   20.0      1.0    129928.33    11.04    0.000    0.000
0.89-0.73       29      264       29   11.0      1.0     53719.54     4.50    0.000    0.000
--------------------------------------------------------------------------------------------
 inf-0.73      111      596      110   18.5      1.0    136857.27    13.87    0.113    0.111
 inf-0.80      103      456      102   22.4      1.0    145908.21    14.82    0.113    0.111
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 19:46:46 2017)
ID: 2156; threads 26; handles 890; mem 412888.00 (811488.00)kB; time: 2d 21h 11m 29s

MEMORY INFO: Memory PF:980.0, Ph:989.0, V:794.0;  
MEMORY INFO: Process info - Handles: 891, Memory: PF:405.1,peak PF: 507.5, WS: 226.6, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 19:46:46 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000141    0.000238    0.000028 )
      -0.061217   -0.141574   -0.029603   (  0.000113    0.000191    0.000022 )
      -0.144765    0.099426   -0.015623   (  0.000103    0.000173    0.000020 )
      3.86872 (    0.00284 )     3.86925 (    0.00311 )    12.88557 (    0.01011 )
     89.93104 (    0.06586 )    89.70881 (    0.06209 )    89.99474 (    0.06251 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice needs updating...
5 potential good lattice found!
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
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DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 19:46:47 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000141    0.000238    0.000028 )
      -0.061217   -0.141574   -0.029603   (  0.000113    0.000191    0.000022 )
      -0.144765    0.099426   -0.015623   (  0.000103    0.000173    0.000020 )
   M - matrix:
       0.033578    0.000003    0.000012   (  0.000042    0.000041    0.000008 )
       0.000003    0.033730    0.000030   (  0.000041    0.000070    0.000013 )
       0.000012    0.000030    0.003046   (  0.000008    0.000013    0.000003 )
    unit cell:
       3.869(3)  3.869(3) 12.886(10)       
      89.93(7)  89.71(6)  89.99(6)   
      V = 192.9(2) 
    unit cell:
       3.8666(11)  3.8666(11) 12.851(4)       
      90.0        90.0        90.0      
      V = 192.14(9) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
PROFFITPEAK info: 165 peaks in the peak location table
UB fit with 56 obs out of 68 (total:68,skipped:0) (82.35%)
   UB - matrix:
       0.095667    0.057681   -0.043722   (  0.000260    0.000506    0.000092 )
      -0.066554   -0.138977   -0.029783   (  0.000225    0.000438    0.000079 )
      -0.141732    0.103492   -0.015317   (  0.000231    0.000449    0.000081 )
   M - matrix:
       0.033669    0.000099   -0.000030   (  0.000088    0.000095    0.000021 )
       0.000099    0.033352    0.000032   (  0.000095    0.000164    0.000030 )
      -0.000030    0.000032    0.003033   (  0.000021    0.000030    0.000010 )
    unit cell:
       3.866(7)  3.884(7) 12.88(2)        
      90.18(16) 89.83(15) 90.17(15) 
      V = 193.4(6) 
UB fit with 56 obs out of 68 (total:68,skipped:0) (82.35%)
   UB - matrix:
       0.095667    0.057681   -0.043722   (  0.000260    0.000506    0.000092 )
      -0.066554   -0.138977   -0.029783   (  0.000225    0.000438    0.000079 )
      -0.141732    0.103492   -0.015317   (  0.000231    0.000449    0.000081 )
   M - matrix:
       0.033669    0.000099   -0.000030   (  0.000088    0.000095    0.000021 )
       0.000099    0.033352    0.000032   (  0.000095    0.000164    0.000030 )
      -0.000030    0.000032    0.003033   (  0.000021    0.000030    0.000010 )
    unit cell:
       3.866(7)  3.884(7) 12.88(2)        
      90.18(16) 89.83(15) 90.17(15) 
      V = 193.4(6) 
OTKP changes: 31 1 1 1 
OTKP changes: 31 1 1 1 
OTKP changes: 31 1 1 1 
   No constraint
   UB - matrix:
       0.095676    0.057396   -0.043683   (  0.000248    0.000483    0.000089 )
      -0.066595   -0.139336   -0.029735   (  0.000256    0.000499    0.000092 )
      -0.141745    0.103394   -0.015265   (  0.000253    0.000493    0.000091 )
   M - matrix:
       0.033681    0.000115   -0.000035   (  0.000093    0.000101    0.000022 )
       0.000115    0.033399    0.000058   (  0.000101    0.000181    0.000032 )
      -0.000035    0.000058    0.003025   (  0.000022    0.000032    0.000010 )
   Constraint
   UB - matrix:
       0.095676    0.057396   -0.043683   (  0.000248    0.000483    0.000089 )
      -0.066595   -0.139336   -0.029735   (  0.000256    0.000499    0.000092 )
      -0.141745    0.103394   -0.015265   (  0.000253    0.000493    0.000091 )
   M - matrix:
       0.033651    0.000000    0.000000   (  0.000045    0.000000    0.000000 )
       0.000000    0.033651    0.000000   (  0.000000    0.000045    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000006 )
UB fit with 58 obs out of 68 (total:68,skipped:0) (85.29%)
    unit cell:
       3.865(7)  3.881(8) 12.90(2)        
      90.33(16) 89.80(15) 90.20(16) 
      V = 193.4(7) 
    unit cell:
       3.872(3)  3.872(3) 12.906(13)       
      90.0      90.0      90.0       
      V = 193.4(3) 
UB fit with 58 obs out of 68 (total:68,skipped:0) (85.29%)
   UB - matrix:
       0.095676    0.057396   -0.043683   (  0.000248    0.000483    0.000089 )
      -0.066595   -0.139336   -0.029735   (  0.000256    0.000499    0.000092 )
      -0.141745    0.103394   -0.015265   (  0.000253    0.000493    0.000091 )
   M - matrix:
       0.033681    0.000115   -0.000035   (  0.000093    0.000101    0.000022 )
       0.000115    0.033399    0.000058   (  0.000101    0.000181    0.000032 )
      -0.000035    0.000058    0.003025   (  0.000022    0.000032    0.000010 )
    unit cell:
       3.865(7)  3.881(8) 12.90(2)        
      90.33(16) 89.80(15) 90.20(16) 
      V = 193.4(7) 
OTKP changes: 31 1 1 1 
OTKP changes: 31 1 1 1 
OTKP changes: 31 1 1 1 
   No constraint
   UB - matrix:
       0.095676    0.057396   -0.043683   (  0.000248    0.000483    0.000089 )
      -0.066595   -0.139336   -0.029735   (  0.000256    0.000499    0.000092 )
      -0.141745    0.103394   -0.015265   (  0.000253    0.000493    0.000091 )
   M - matrix:
       0.033681    0.000115   -0.000035   (  0.000093    0.000101    0.000022 )
       0.000115    0.033399    0.000058   (  0.000101    0.000181    0.000032 )
      -0.000035    0.000058    0.003025   (  0.000022    0.000032    0.000010 )
   Constraint
   UB - matrix:
       0.095676    0.057396   -0.043683   (  0.000248    0.000483    0.000089 )
      -0.066595   -0.139336   -0.029735   (  0.000256    0.000499    0.000092 )
      -0.141745    0.103394   -0.015265   (  0.000253    0.000493    0.000091 )
   M - matrix:
       0.033651    0.000000    0.000000   (  0.000045    0.000000    0.000000 )
       0.000000    0.033651    0.000000   (  0.000000    0.000045    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000006 )
UB fit with 58 obs out of 68 (total:68,skipped:0) (85.29%)
    unit cell:
       3.865(7)  3.881(8) 12.90(2)        
      90.33(16) 89.80(15) 90.20(16) 
      V = 193.4(7) 
    unit cell:
       3.872(3)  3.872(3) 12.906(13)       
      90.0      90.0      90.0       
      V = 193.4(3) 
68 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"
Run 1 Omega scan: (-21.000 - 29.000,50 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 391 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
47 of 116 peaks identified as outliers and rejected
69 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
69 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1.tabbin file
69 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.30- 2.88  |         7    |    1.230 ( 0.214)   |    0.750 ( 0.058)   |    3.041 ( 0.780)   |
  2.85- 1.87  |         7    |    1.834 ( 0.168)   |    0.758 ( 0.047)   |    3.158 ( 0.639)   |
  1.86- 1.69  |         7    |    2.007 ( 0.281)   |    0.790 ( 0.089)   |    2.765 ( 0.883)   |
  1.67- 1.60  |         7    |    2.070 ( 0.489)   |    0.791 ( 0.131)   |    2.813 ( 1.357)   |
  1.53- 1.35  |         7    |    2.054 ( 0.292)   |    0.836 ( 0.145)   |    3.703 ( 0.295)   |
  1.34- 1.26  |         7    |    1.789 ( 0.352)   |    0.699 ( 0.129)   |    2.736 ( 1.397)   |
  1.23- 1.20  |         7    |    2.215 ( 0.772)   |    0.730 ( 0.161)   |    2.433 ( 1.043)   |
  1.20- 1.12  |         7    |    1.982 ( 0.519)   |    0.702 ( 0.126)   |    2.549 ( 0.955)   |
  1.12- 0.89  |         7    |    2.764 ( 0.479)   |    0.814 ( 0.161)   |    2.439 ( 1.293)   |
  0.86- 0.76  |         6    |    2.527 ( 0.422)   |    0.701 ( 0.130)   |    1.638 ( 1.200)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.30- 0.76  |        69    |    2.040 ( 0.585)   |    0.758 ( 0.132)   |    2.743 ( 1.150)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
UB fit with 69 obs out of 69 (total:69,skipped:0) (100.00%)
   UB - matrix:
       0.095102    0.056908   -0.043798   (  0.000092    0.000156    0.000028 )
      -0.067106   -0.139767   -0.029704   (  0.000105    0.000179    0.000032 )
      -0.141670    0.104103   -0.015351   (  0.000066    0.000113    0.000020 )
   M - matrix:
       0.033618    0.000043    0.000003   (  0.000029    0.000030    0.000007 )
       0.000043    0.033611    0.000061   (  0.000030    0.000058    0.000010 )
       0.000003    0.000061    0.003036   (  0.000007    0.000010    0.000003 )
    unit cell:
       3.869(2)  3.869(3) 12.873(8)       
      90.35(5)  90.02(5)  90.07(5)  
      V = 192.7(2) 
OTKP changes: 68 1 1 1 
OTKP changes: 68 1 1 1 
OTKP changes: 68 1 1 1 
OTKP changes: 68 1 1 1 
OTKP changes: 68 1 1 1 
OTKP changes: 68 1 1 1 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-21.000 - 29.000,50 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 393 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
43 of 115 peaks identified as outliers and rejected
72 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
72 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1.tabbin file
72 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.30- 3.22  |         7    |    1.171 ( 0.181)   |    0.748 ( 0.057)   |    3.197 ( 0.920)   |
  2.88- 1.86  |         7    |    1.852 ( 0.226)   |    0.771 ( 0.054)   |    3.520 ( 0.646)   |
  1.85- 1.68  |         7    |    2.065 ( 0.295)   |    0.793 ( 0.089)   |    2.845 ( 0.956)   |
  1.67- 1.60  |         7    |    2.069 ( 0.468)   |    0.796 ( 0.145)   |    2.967 ( 1.201)   |
  1.52- 1.43  |         7    |    2.085 ( 0.296)   |    0.863 ( 0.167)   |    3.769 ( 0.262)   |
  1.35- 1.26  |         7    |    1.963 ( 0.391)   |    0.794 ( 0.155)   |    3.145 ( 1.302)   |
  1.25- 1.20  |         7    |    2.072 ( 0.747)   |    0.690 ( 0.140)   |    2.176 ( 0.681)   |
  1.18- 1.14  |         7    |    2.762 ( 0.599)   |    0.784 ( 0.147)   |    3.021 ( 0.904)   |
  1.12- 1.04  |         7    |    2.682 ( 0.755)   |    0.748 ( 0.103)   |    1.760 ( 0.787)   |
  1.03- 0.82  |         9    |    2.601 ( 0.457)   |    0.825 ( 0.177)   |    2.450 ( 1.270)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.30- 0.82  |        72    |    2.145 ( 0.655)   |    0.783 ( 0.139)   |    2.873 ( 1.113)   |

Optimal grid size for profile fitting: 15 x 15


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 9.1  |         7    |    1.324 ( 0.332)   |    0.776 ( 0.074)   |    3.480 ( 0.553)   |
 11.4-16.3  |         7    |    2.203 ( 0.292)   |    0.926 ( 0.090)   |    3.219 ( 1.207)   |
 16.5-21.3  |         7    |    1.951 ( 0.531)   |    0.854 ( 0.103)   |    3.255 ( 0.854)   |
 22.2-25.1  |         7    |    1.978 ( 0.530)   |    0.821 ( 0.154)   |    2.435 ( 1.180)   |
 25.1-27.2  |         7    |    2.693 ( 0.806)   |    0.781 ( 0.086)   |    2.334 ( 0.980)   |
 27.2-31.9  |         7    |    2.408 ( 0.641)   |    0.818 ( 0.151)   |    3.152 ( 0.886)   |
 32.0-34.4  |         7    |    2.208 ( 0.367)   |    0.742 ( 0.041)   |    2.849 ( 1.212)   |
 34.9-38.1  |         7    |    2.560 ( 0.787)   |    0.798 ( 0.192)   |    2.717 ( 1.136)   |
 38.5-41.5  |         7    |    2.163 ( 0.483)   |    0.729 ( 0.062)   |    3.234 ( 0.985)   |
 41.7-45.0  |         9    |    2.005 ( 0.475)   |    0.625 ( 0.103)   |    2.237 ( 1.086)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-45.0  |        72    |    2.145 ( 0.655)   |    0.783 ( 0.139)   |    2.873 ( 1.113)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0028 b=0.96
 e2 dimension: a=-0.0065 b=1.18
 e3 dimension: a=-0.0037 b=1.14

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      4247 lp-corr:      3740
Maximum peak integral for reflections I/sig<=    100 - raw:    380838 lp-corr:    158239
Maximum peak integral for reflections I/sig<=  10000 - raw:   1845268 lp-corr:    529680
PROFFITPEAK - Finished at Mon May 08 19:46:57 2017
PROFFITMAIN - Started at Mon May 08 19:46:57 2017
OTKP changes: 72 1 1 1 
Singular = 10,  Cryst. Rot. Z 
Adjusting model LS parameters...
L.-M. par. unrealistic high...
OTKP changes: 72 1 1 1 
OTKP changes: 72 1 1 1 
OTKP changes: 72 1 1 1 
   No constraint
   UB - matrix:
       0.094856    0.057060   -0.043915   (  0.000071    0.000137    0.000020 )
      -0.067158   -0.139455   -0.029710   (  0.000079    0.000152    0.000022 )
      -0.141789    0.104450   -0.015432   (  0.000046    0.000088    0.000013 )
   M - matrix:
       0.033612   -0.000032    0.000018   (  0.000022    0.000024    0.000005 )
      -0.000032    0.033613    0.000026   (  0.000024    0.000049    0.000008 )
       0.000018    0.000026    0.003049   (  0.000005    0.000008    0.000002 )
   Constraint
   UB - matrix:
       0.094856    0.057060   -0.043915   (  0.000071    0.000137    0.000020 )
      -0.067158   -0.139455   -0.029710   (  0.000079    0.000152    0.000022 )
      -0.141789    0.104450   -0.015432   (  0.000046    0.000088    0.000013 )
   M - matrix:
       0.033648    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033648    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003049   (  0.000000    0.000000    0.000001 )
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
    unit cell:
       3.8689(16)  3.869(2) 12.845(6)       
      90.14(4)    90.10(4)  89.95(4)  
      V = 192.26(17) 
    unit cell:
       3.8680(4)  3.8680(4) 12.8501(14)       
      90.0       90.0       90.0        
      V = 192.26(3) 

*** 3D integration started - run 1 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Run 1 Omega scan: (-21.000 - 29.000,50 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 453 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.094856    0.057060   -0.043915   (  0.000071    0.000137    0.000020 )
      -0.067158   -0.139455   -0.029710   (  0.000079    0.000152    0.000022 )
      -0.141789    0.104450   -0.015432   (  0.000046    0.000088    0.000013 )
   M - matrix:
       0.033612   -0.000032    0.000018   (  0.000022    0.000024    0.000005 )
      -0.000032    0.033613    0.000026   (  0.000024    0.000049    0.000008 )
       0.000018    0.000026    0.003049   (  0.000005    0.000008    0.000002 )
   Constraint
   UB - matrix:
       0.094856    0.057060   -0.043915   (  0.000071    0.000137    0.000020 )
      -0.067158   -0.139455   -0.029710   (  0.000079    0.000152    0.000022 )
      -0.141789    0.104450   -0.015432   (  0.000046    0.000088    0.000013 )
   M - matrix:
       0.033648    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033648    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003049   (  0.000000    0.000000    0.000001 )
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
    unit cell:
       3.8689(16)  3.869(2) 12.845(6)       
      90.14(4)    90.10(4)  89.95(4)  
      V = 192.26(17) 
    unit cell:
       3.8680(4)  3.8680(4) 12.8501(14)       
      90.0       90.0       90.0        
      V = 192.26(3) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.094856    0.057060   -0.043915   (  0.000071    0.000137    0.000020 )
      -0.067158   -0.139455   -0.029710   (  0.000079    0.000152    0.000022 )
      -0.141789    0.104450   -0.015432   (  0.000046    0.000088    0.000013 )
   M - matrix:
       0.033612   -0.000032    0.000018   (  0.000022    0.000024    0.000005 )
      -0.000032    0.033613    0.000026   (  0.000024    0.000049    0.000008 )
       0.000018    0.000026    0.003049   (  0.000005    0.000008    0.000002 )
   Constraint
   UB - matrix:
       0.094856    0.057060   -0.043915   (  0.000071    0.000137    0.000020 )
      -0.067158   -0.139455   -0.029710   (  0.000079    0.000152    0.000022 )
      -0.141789    0.104450   -0.015432   (  0.000046    0.000088    0.000013 )
   M - matrix:
       0.033648    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033648    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003049   (  0.000000    0.000000    0.000001 )
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
    unit cell:
       3.8689(16)  3.869(2) 12.845(6)       
      90.14(4)    90.10(4)  89.95(4)  
      V = 192.26(17) 
    unit cell:
       3.8680(4)  3.8680(4) 12.8501(14)       
      90.0       90.0       90.0        
      V = 192.26(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
248 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 19:47:00 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 29.000,50 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
PROFFIT INFO: signal sum: min=-1244.0000 max=1649789.0000
PROFFIT INFO: signal sum lp corr: min=-1147.3982 max=455212.4274
PROFFIT INFO: background sum: min=-191.0000 max=41066.0000
PROFFIT INFO: background sum sig2: min=4600.0000 max=24881.0000
PROFFIT INFO: num of signal pixels: min=574 max=3473
PROFFIT INFO: Inet: min=-13768.7793 max=5462549.5000
PROFFIT INFO: sig(Inet): min=825.7566 max=28643.7578
PROFFIT INFO: Inet/sig(Inet): min=-1.91 max=190.71
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       20      45      66      85      94     125     161     211     236     247     248
Percent      8.1    18.1    26.6    34.3    37.9    50.4    64.9    85.1    95.2    99.6   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          248    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          248    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   5462550-    442171            24       1129569.31          69.91     100.00
    437583-    209518            24        285033.13          33.65     100.00
    200677-    122262            24        155113.04          24.89     100.00
    121557-     84768            24        100586.26          16.38     100.00
     84052-     43051            24         56619.92          11.30     100.00
     43017-     24771            24         33081.23           7.64      95.83
     24550-     13728            24         18659.32           4.14      50.00
     13407-      8680            24         10727.54           2.36      29.17
      8186-      2970            24          6006.49           1.39       4.17
      2789-    -13769            32         -1994.24          -0.16       0.00
------------------------------------------------------------------------------------
   5462550-    -13769           248        173490.70          16.59      65.73
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            24        584828.68          43.60       95.83
      1.87-      1.65            24        265427.30          29.06       91.67
      1.65-      1.34            24        238687.01          22.34       79.17
      1.34-      1.22            24        115938.72          15.54       83.33
      1.22-      1.10            24        192925.08          19.75       75.00
      1.10-      1.02            24        121848.60          15.33       87.50
      1.02-      0.92            24         98875.11           9.21       50.00
      0.92-      0.87            24         49495.68           5.59       37.50
      0.86-      0.82            24         77343.52           6.76       45.83
      0.82-      0.73            32         35525.66           3.18       25.00
------------------------------------------------------------------------------------
      6.41-      0.73           248        173490.70          16.59       65.73
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:47:01 2017
Sorting 248 observations
16 unique observations with >     7.00 F2/sig(F2)
248 observations in 1 runs
Run #  start #  end #  total #
    1       1      47      47
Total number of frames 47
Maximum number of 16 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
248 observations in 1 runs
Run #  start #  end #  total #
    1       0      15      16
Total number of frames 16
Number of detector regions 16
Observations within the detector region: min=2 (region #13), max=36 (region #7), average=15.5
129 observations >     7.00 F2/sig(F2)
129 observations in 1 runs
Run #  start #  end #  total #
    1       0      15      16
Total number of frames 16
Observations within the detector region: min=1 (region #1), max=19 (region #10), average=8.1
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 129 removed 103 = 26, unique = 13)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-13768.7793 max=5462549.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=825.7566 max=28643.7578

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/48
248 reflections read from tmp file
222 reflections are rejected (15 as outliers, 207 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0     13

Initial Chi^2=   1.26611
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.43681
Current error model SIG(F2)^2 = 444.10*I_RAW +   0.00*I_BACK+(0.05287*<F2>)^2
Cycle 2, Chi^2=   0.99915
Current error model SIG(F2)^2 = 209.23*I_RAW +   0.00*I_BACK+(0.02687*<F2>)^2
Cycle 3, Chi^2=   1.00026
Current error model SIG(F2)^2 = 214.02*I_RAW +   0.00*I_BACK+(0.02434*<F2>)^2
Cycle 4, Chi^2=   1.00008
Current error model SIG(F2)^2 = 215.13*I_RAW +   0.00*I_BACK+(0.02382*<F2>)^2
Cycle 5, Chi^2=   1.00001
Current error model SIG(F2)^2 = 215.34*I_RAW +   0.00*I_BACK+(0.02372*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 = 215.34*I_RAW +   0.00*I_BACK+(0.02372*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   5462550-    442171            24       1129569.31          24.24     100.00
    437583-    209518            24        285033.13          14.46     100.00
    200677-    122262            24        155113.04          11.65     100.00
    121557-     84768            24        100586.26           8.15     100.00
     84052-     43051            24         56619.92           6.40     100.00
     43017-     24771            24         33081.23           4.89     100.00
     24550-     13728            24         18659.32           3.52      54.17
     13407-      8680            24         10727.54           2.52      12.50
      8186-      2970            24          6006.49           1.97       8.33
      2789-    -13769            32         -1994.24          -0.35       3.13
------------------------------------------------------------------------------------
   5462550-    -13769           248        173490.70           7.48      65.73
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            24        584828.68          14.91       95.83
      1.87-      1.65            24        265427.30          12.70       83.33
      1.65-      1.34            24        238687.01           9.91       75.00
      1.34-      1.22            24        115938.72           7.44       83.33
      1.22-      1.10            24        192925.08           9.03       75.00
      1.10-      1.02            24        121848.60           7.85       87.50
      1.02-      0.92            24         98875.11           4.91       54.17
      0.92-      0.87            24         49495.68           3.76       41.67
      0.86-      0.82            24         77343.52           3.98       45.83
      0.82-      0.73            32         35525.66           2.14       28.13
------------------------------------------------------------------------------------
      6.41-      0.73           248        173490.70           7.48       65.73
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            24        584828.68          14.91       95.83
      6.41-      1.65            48        425127.99          13.80       89.58
      6.41-      1.34            72        362981.00          12.51       84.72
      6.41-      1.22            96        301220.43          11.24       84.38
      6.41-      1.10           120        279561.36          10.80       82.50
      6.41-      1.02           144        253275.90          10.31       83.33
      6.41-      0.92           168        231218.64           9.54       79.17
      6.41-      0.87           192        208503.27           8.81       74.48
      6.41-      0.82           216        193929.97           8.28       71.30
      6.41-      0.73           248        173490.70           7.48       65.73
------------------------------------------------------------------------------------
      6.41-      0.73           248        173490.70           7.48       65.73
 
Scale applied to data: s=0.183 (maximum obs:5462549.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.255; Rsigma      0.069:  data 248  -> merged 227
With outlier rejection...
Rint      0.255; Rsigma      0.069:  data 248  -> merged 227
Rejected total: 0, method kkm 0, method Blessing 0

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.850), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.728447, 6.425038


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.84 -    1.85       23       45     1.35    51.11       31
   1.84 -    1.44       22       45     1.45    48.89       32
   1.44 -    1.22       26       45     1.12    57.78       29
   1.22 -    1.10       25       45     1.00    55.56       25
   1.10 -    1.03       24       45     1.00    53.33       24
   1.03 -    0.96       19       45     1.00    42.22       19
   0.96 -    0.91       10       45     1.00    22.22       10
   0.91 -    0.87       22       45     1.00    48.89       22
   0.87 -    0.84       16       45     1.00    35.56       16
   0.84 -    0.80       20       52     1.00    38.46       20
 ---------------------------------------------------------------
  12.84 -    0.80      207      457     1.10    45.30      228
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:47:01 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.868866   3.868794  12.844742  90.1445  90.1012  89.9454 

     248 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.48


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    124    125    127    124    188    166    165    248


N (int>3sigma) =      0     82     79     91     81    126    106    108    163


Mean intensity =    0.0   32.7   28.1   22.0   20.8   27.5   34.7   34.5   31.8


Mean int/sigma =    0.0    7.7    7.0    7.1    6.7    7.2    7.7    7.7    7.5

Lattice type: P chosen          Volume:       192.26

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.869    3.869   12.845   89.90   89.86   89.95 

Niggli form:     a.a =    14.968      b.b =    14.968      c.c =   164.987
                 b.c =     0.088      a.c =     0.125      a.b =     0.014 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.154    TETRAGONAL P-lattice R(int) = 0.268 [    71] Vol =    192.3
Cell:    3.869   3.869  12.845   89.90   89.86   89.95    Volume:       192.26
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.156  ORTHORHOMBIC C-lattice R(int) = 0.206 [    77] Vol =    384.5
Cell:    5.474   5.469  12.845   90.03   89.83   90.00    Volume:       384.51
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.154  ORTHORHOMBIC P-lattice R(int) = 0.223 [    54] Vol =    192.3
Cell:    3.869   3.869  12.845   89.90   89.86   89.95    Volume:       192.26
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.038    MONOCLINIC C-lattice R(int) = 0.195 [    35] Vol =    192.3
Cell:    5.474   5.469  12.845   90.03   90.17   90.00    Volume:       384.51
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.047    MONOCLINIC C-lattice R(int) = 0.195 [    35] Vol =    192.3
Cell:    5.474   5.469  12.845   89.97   90.17   90.00    Volume:       384.51
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.089    MONOCLINIC P-lattice R(int) = 0.134 [    37] Vol =    192.3
Cell:    3.869   3.869  12.845   90.10   90.14   89.95    Volume:       192.26
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.153    MONOCLINIC P-lattice R(int) = 0.073 [    40] Vol =    192.3
Cell:    3.869  12.845   3.869   89.90   90.05   90.14    Volume:       192.26
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.126    MONOCLINIC P-lattice R(int) = 0.255 [    21] Vol =    192.3
Cell:    3.869   3.869  12.845   90.14   90.10   89.95    Volume:       192.26
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.045 [    12] Vol =    192.3
Cell:    3.869   3.869  12.845   89.90   89.86   89.95    Volume:       192.26
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [34] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    125    127    124    124    188    165    165    248


N (int>3sigma) =      0     79     91     82     81    126    108    108    163


Mean intensity =    0.0   28.1   22.0   32.7   20.8   27.5   34.0   34.5   31.8


Mean int/sigma =    0.0    7.0    7.1    7.7    6.7    7.2    7.5    7.7    7.5


Crystal system MONOCLINIC and Lattice type P selected

Mean |E*E-1| = 1.318 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        21--   b--   c--   n--  -21-   -a-   -c-   -n-  --21   --a   --b   --n


 N         0    46    50    46     7     3     5     4     2    14    18    18
 N I>3s    0    34    40    32     5     2     2     0     0    10    11    13
 <I>     0.0  39.8  29.4  22.7  55.1  13.1   8.2   0.6   0.2  19.5  39.9  42.3
 <I/s>   0.0   9.4   8.4   7.5  10.3   6.2   4.1   1.1   0.4   8.1   8.7   9.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

       P2(1)/n (be=90)    14     C     N     N     N     N    82146    4760    0.073       40
      P2(1)/a (be=135)    14     C     N     N     N     N    82146    4760    0.073       40
      P2(1)/c (be=135)    14     C     N     N     N     N    82146    4760    0.073       40
            Pn (be=90)     7     A     N     ?     Y     Y      860     168    0.120       16
           Pa (be=135)     7     A     N     ?     Y     Y      860     168    0.120       16
           Pc (be=135)     7     A     N     ?     Y     Y      860     168    0.120       16
          P2/n (be=90)    13     C     N     N     N     N     1203     324    0.073       40
         P2/a (be=135)    13     C     N     N     N     N     1203     324    0.073       40
         P2/c (be=135)    13     C     N     N     N     N     1203     324    0.073       40
       P2(1)/c (be=90)    14     C     N     N     N     N    82146    4760    0.073       40
      P2(1)/n (be=135)    14     C     N     N     N     N    82146    4760    0.073       40
      P2(1)/a (be=135)    14     C     N     N     N     N    82146    4760    0.073       40
            Pc (be=90)     7     A     N     ?     Y     Y      860     168    0.120       16
           Pn (be=135)     7     A     N     ?     Y     Y      860     168    0.120       16
           Pa (be=135)     7     A     N     ?     Y     Y      860     168    0.120       16
          P2/c (be=90)    13     C     N     N     N     N     1203     324    0.073       40
         P2/n (be=135)    13     C     N     N     N     N     1203     324    0.073       40
         P2/a (be=135)    13     C     N     N     N     N     1203     324    0.073       40
       P2(1)/c (be=90)    14     C     N     N     N     N    82146    4760    0.073       40
      P2(1)/a (be=135)    14     C     N     N     N     N    82146    4760    0.073       40
      P2(1)/n (be=135)    14     C     N     N     N     N    82146    4760    0.073       40
            Pc (be=90)     7     A     N     ?     Y     Y      860     168    0.120       16
           Pa (be=135)     7     A     N     ?     Y     Y      860     168    0.120       16
           Pn (be=135)     7     A     N     ?     Y     Y      860     168    0.120       16
          P2/c (be=90)    13     C     N     N     N     N     1203     324    0.073       40
         P2/a (be=135)    13     C     N     N     N     N     1203     324    0.073       40
         P2/n (be=135)    13     C     N     N     N     N     1203     324    0.073       40
                   P2      3     A     Y     Y     Y     Y       58      28    0.072       15
                   Pm      6     A     N     ?     Y     Y        5      22    0.120       16
                 P2/m     10     C     N     N     N     N       52      91    0.073       40
 h0l, with too little data to consider diffraction symbol

 P2(1)/n		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y+1/2,-z+1/2 
  (3) -x,-y,-z                            (4)  x+1/2,-y+1/2, z+1/2 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 0.71073   3.868794  12.844742   3.868866  89.8988  90.0546  90.1445
ZERR    1.00   0.002148   0.006396   0.001647   0.0379   0.0394   0.0430
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral!
Back-up copy of original file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  5462550-  330486       30       30       25    1.2    967949.68    22.28    0.266    0.266
   319541-  161058       26       26       25    1.0    240917.23    13.64    0.045    0.045
   159008-   99526       28       28       25    1.1    131018.74    10.12    0.278    0.278
    98746-   49292       28       28       25    1.1     74484.64     7.09    0.276    0.276
    46940-   28468       26       26       25    1.0     38639.99     5.37    0.209    0.209
    27909-   13987       29       29       25    1.2     20811.98     3.83    0.198    0.198
    13729-    8026       27       27       25    1.1     10829.91     2.51    0.085    0.085
     8007-    2293       27       27       25    1.1      5387.04     1.95    0.098    0.098
     2154-  -13769       27       27       27    1.0     -2843.84    -0.73    0.000    0.000
------------------------------------------------------------------------------------------
  5462550-  -13769      248      248      227    1.1    173490.70     7.48    0.255    0.255
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.76       33       33       25             1.3    523403.01    15.60    0.140    0.140     0.038
1.76-1.35       37       37       25             1.5    237133.61    10.07    0.422    0.422     0.057
1.34-1.22       26       26       25             1.0    110419.93     7.37    0.019    0.019     0.090
1.22-1.10       25       25       25             1.0    185835.35     8.88    0.000    0.000     0.071
1.10-1.01       25       25       25             1.0    118324.02     7.58    0.000    0.000     0.100
1.00-0.91       25       25       25             1.0    101429.87     5.09    0.000    0.000     0.108
0.91-0.86       25       25       25             1.0     79658.73     4.41    0.000    0.000     0.121
0.86-0.81       25       25       25             1.0     57604.93     3.42    0.000    0.000     0.163
0.81-0.73       27       27       27             1.0     19896.68     1.58    0.000    0.000     0.273
------------------------------------------------------------------------------------------------------
 inf-0.73      248      248      227             1.1    173490.70     7.48    0.255    0.255     0.069
 inf-0.80      228      228      207             1.1    186549.29     7.99    0.255    0.255     0.066
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.76       33       47       25   53.2      1.3    523403.01    19.16    0.140    0.030
1.76-1.35       37       53       25   47.2      1.5    237133.61    12.53    0.422    0.042
1.34-1.22       26       38       25   65.8      1.0    110419.93     7.49    0.019    0.184
1.22-1.10       25       50       25   50.0      1.0    185835.35     8.88    0.000    0.000
1.10-1.01       25       48       25   52.1      1.0    118324.02     7.58    0.000    0.000
1.00-0.91       25       78       25   32.1      1.0    101429.87     5.09    0.000    0.000
0.91-0.86       25       57       25   43.9      1.0     79658.73     4.41    0.000    0.000
0.86-0.81       25       64       25   39.1      1.0     57604.93     3.42    0.000    0.000
0.81-0.73       27      159       27   17.0      1.0     19896.68     1.58    0.000    0.000
--------------------------------------------------------------------------------------------
 inf-0.73      248      597      227   38.0      1.1    173490.70     8.34    0.255    0.036
 inf-0.80      228      454      207   45.6      1.1    186549.29     8.91    0.255    0.036
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              0.0  -1.0   0.0   0.0   0.0  -1.0   1.0   0.0   0.0
RRPPROF to HKL transformation matrix:    0.0  -1.0   0.0   0.0   0.0  -1.0   1.0   0.0   0.0
   No constraint
   UB - matrix:
      -0.057060    0.043915    0.094856   (  0.000137    0.000020    0.000071 )
       0.139455    0.029710   -0.067158   (  0.000152    0.000022    0.000079 )
      -0.104450    0.015432   -0.141789   (  0.000088    0.000013    0.000046 )
   M - matrix:
       0.033613    0.000026    0.000032   (  0.000049    0.000008    0.000024 )
       0.000026    0.003049   -0.000018   (  0.000008    0.000002    0.000005 )
       0.000032   -0.000018    0.033612   (  0.000024    0.000005    0.000022 )
   Constraint
   UB - matrix:
      -0.057060    0.043915    0.094856   (  0.000137    0.000020    0.000071 )
       0.139455    0.029710   -0.067158   (  0.000152    0.000022    0.000079 )
      -0.104450    0.015432   -0.141789   (  0.000088    0.000013    0.000046 )
   M - matrix:
       0.033681    0.000000   -0.000008   (  0.000033    0.000000    0.000014 )
       0.000000    0.003049    0.000000   (  0.000000    0.000001    0.000000 )
      -0.000008    0.000000    0.033645   (  0.000014    0.000000    0.000011 )
    unit cell:
       3.869(2) 12.845(6)  3.8689(16)       
      89.90(4)  90.05(4)  90.14(4)    
      V = 192.26(17) 
    unit cell:
       3.8667(19) 12.8523(15)  3.8687(6)       
      90.0        89.99(2)    90.0       
      V = 192.26(10) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 29.000,50 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
PROFFIT INFO: signal sum: min=-1244.0000 max=1649789.0000
PROFFIT INFO: signal sum lp corr: min=-1147.3982 max=455212.4274
PROFFIT INFO: background sum: min=-191.0000 max=41066.0000
PROFFIT INFO: background sum sig2: min=4600.0000 max=24881.0000
PROFFIT INFO: num of signal pixels: min=574 max=3473
PROFFIT INFO: Inet: min=-13768.7793 max=5462549.5000
PROFFIT INFO: sig(Inet): min=825.7566 max=28643.7578
PROFFIT INFO: Inet/sig(Inet): min=-1.91 max=190.71
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       40      90     132     170     188     250     322     422     472     494     496
Percent      8.1    18.1    26.6    34.3    37.9    50.4    64.9    85.1    95.2    99.6   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          248    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          248    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   5462550-    442171            24       1129569.31          69.91     100.00
    437583-    209518            24        285033.13          33.65     100.00
    200677-    122262            24        155113.04          24.89     100.00
    121557-     84768            24        100586.26          16.38     100.00
     84052-     43051            24         56619.92          11.30     100.00
     43017-     24771            24         33081.23           7.64      95.83
     24550-     13728            24         18659.32           4.14      50.00
     13407-      8680            24         10727.54           2.36      29.17
      8186-      2970            24          6006.49           1.39       4.17
      2789-    -13769            32         -1994.24          -0.16       0.00
------------------------------------------------------------------------------------
   5462550-    -13769           248        173490.70          16.59      65.73
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            24        575818.51          42.49       95.83
      1.87-      1.65            24        274437.47          30.17       91.67
      1.65-      1.34            24        238687.01          22.34       79.17
      1.34-      1.22            24        115938.72          15.54       83.33
      1.22-      1.10            24        192925.08          19.75       75.00
      1.10-      1.02            24        121848.60          15.33       87.50
      1.02-      0.92            24         98875.11           9.21       50.00
      0.92-      0.87            24         49495.68           5.59       37.50
      0.86-      0.82            24         77343.52           6.76       45.83
      0.82-      0.73            32         35525.66           3.18       25.00
------------------------------------------------------------------------------------
      6.41-      0.73           248        173490.70          16.59       65.73
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:47:01 2017
Sorting 248 observations
25 unique observations with >     7.00 F2/sig(F2)
248 observations in 1 runs
Run #  start #  end #  total #
    1       1      47      47
Total number of frames 47
Maximum number of 25 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
248 observations in 1 runs
Run #  start #  end #  total #
    1       0      23      24
Total number of frames 24
Number of detector regions 16
Observations within the detector region: min=2 (region #13), max=36 (region #7), average=15.5
129 observations >     7.00 F2/sig(F2)
129 observations in 1 runs
Run #  start #  end #  total #
    1       1      23      23
Total number of frames 23
Frame #21 of 23 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Observations within the detector region: min=1 (region #1), max=19 (region #10), average=8.1
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 129 removed 80 = 49, unique = 24)
49 observations in 1 runs
Run #  start #  end #  total #
    1       1      23      23
Total number of frames 23
Frame #3 of 23 skipped from refinement
Frame #5 of 23 skipped from refinement
Frame #21 of 23 skipped from refinement
Frame #22 of 23 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
Observations within the detector region: min=0 (region #0), max=9 (region #10), average=3.1
SCALE3 WARNING: Detector region with no observations found! Reduce the detector grid size or lower the I/sigma threshold
SCALE3 WARNING: Detector area scaling turned off
24 unique data precomputed (should be 24)
24 unique data with 49 observations

Determining an optimal absorption correction model
Not enough coverage in data - absorption correction will not be applied

Combined refinement in use
Rint:    0.07317
There are 19 active scales (one needs to be fixed)
Refinement control: frame scale #14 fixed
Refinement control: frame scale esd restraint = 0.20000
Refinement control: 18 pars with 171 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.07408
Using Levenberg-Marquardt:    0.00010
New wR=   0.06423
There are 4 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.05370 with corrections    0.04376
Rint for all data:        0.07317 with corrections    0.06325
0 observations identified as outliers and rejected
Cycle 2
wR=   0.06423
Using Levenberg-Marquardt:    0.00001
New wR=   0.06473
Using Levenberg-Marquardt:    0.00010
New wR=   0.06473
Using Levenberg-Marquardt:    0.00100
New wR=   0.06472
Using Levenberg-Marquardt:    0.01000
New wR=   0.06466
Using Levenberg-Marquardt:    0.10000
New wR=   0.06449
Using Levenberg-Marquardt:    1.00000
New wR=   0.06432
Using Levenberg-Marquardt:   10.00000
New wR=   0.06424
There are 4 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.05370 with corrections    0.04380
Rint for all data:        0.07317 with corrections    0.06329
Final wR=   0.06424
Final frame scales: Min=  0.8721 Max=  1.0000
! SCALE3 WARNING: Absorption correction turned off due to insufficient data coverage - try with lower orders of spherical harmonics
! SCALE3 WARNING: Detector area scaling turned off due to insufficient data coverage - try to reduce grid size
PROFFIT INFO: Inet (after scale3 abspack): min=-14078.2861 max=5424322.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=856.4043 max=28443.3086

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/48
248 reflections read from tmp file
185 reflections are rejected (12 as outliers, 173 as groups of 1 refl)

Redundancy:             1      2      3+
Number of groups:       0     30      1

Initial Chi^2=   1.31240
Cycle 1, Chi^2=   0.92877
Current error model SIG(F2)^2 = 114.38*I_RAW + 102.77*I_BACK+(0.06219*<F2>)^2
Negative value encountered! Resetting parameters to initial values...
Cycle 2, Chi^2=   0.96439
Current error model SIG(F2)^2 = 213.75*I_RAW +  54.35*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99207
Current error model SIG(F2)^2 = 193.64*I_RAW +  72.80*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99931
Current error model SIG(F2)^2 = 190.83*I_RAW +  74.52*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99997
Current error model SIG(F2)^2 = 190.65*I_RAW +  74.56*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99997
Final error model SIG(F2)^2 = 190.65*I_RAW +  74.56*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   5424323-    419583            24       1128957.55          33.52     100.00
    412741-    204175            24        281247.22          16.78     100.00
    197623-    124710            24        155449.89          12.59     100.00
    124290-     84875            24        101006.87           8.97     100.00
     83420-     43008            24         56476.33           6.26     100.00
     42489-     25528            24         33246.43           4.76      91.67
     25363-     13633            24         18646.25           3.34      58.33
     13573-      8446            24         10706.44           2.22       8.33
      8305-      3078            24          5990.22           1.47       4.17
      3017-    -14078            32         -1988.92          -0.30       0.00
------------------------------------------------------------------------------------
   5424323-    -14078           248        173136.32           8.66      64.11
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            24        569726.33          20.81       95.83
      1.87-      1.65            24        277900.63          15.14       79.17
      1.65-      1.34            24        241509.24          11.35       75.00
      1.34-      1.22            24        116400.28           8.15       83.33
      1.22-      1.10            24        192239.09          10.17       70.83
      1.10-      1.02            24        121103.19           8.27       87.50
      1.02-      0.92            24         99894.89           5.14       54.17
      0.92-      0.87            24         48364.14           3.57       37.50
      0.86-      0.82            24         75697.43           4.06       41.67
      0.82-      0.73            32         34680.06           2.14       28.13
------------------------------------------------------------------------------------
      6.41-      0.73           248        173136.32           8.66       64.11
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            24        569726.33          20.81       95.83
      6.41-      1.65            48        423813.48          17.98       87.50
      6.41-      1.34            72        363045.40          15.77       83.33
      6.41-      1.22            96        301384.12          13.86       83.33
      6.41-      1.10           120        279555.11          13.13       80.83
      6.41-      1.02           144        253146.46          12.32       81.94
      6.41-      0.92           168        231253.38          11.29       77.98
      6.41-      0.87           192        208392.22          10.33       72.92
      6.41-      0.82           216        193648.36           9.63       69.44
      6.41-      0.73           248        173136.32           8.66       64.11
------------------------------------------------------------------------------------
      6.41-      0.73           248        173136.32           8.66       64.11
 
Scale applied to data: s=0.184 (maximum obs:5424322.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.063; Rsigma      0.063:  data 248  -> merged 208
With outlier rejection...
Rint      0.059; Rsigma      0.063:  data 247  -> merged 208
Rejected total: 1, method kkm 1, method Blessing 0

Completeness
direct cell (a, b, c) = (3.867, 12.852, 3.869), (alpha, beta, gamma) = (90.000, 89.987, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.728505, 6.426135


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.84 -    1.73       24       42     1.50    57.14       36
   1.73 -    1.37       24       42     1.29    57.14       31
   1.37 -    1.22       25       42     1.20    59.52       30
   1.22 -    1.10       19       42     1.21    45.24       23
   1.10 -    1.02       17       42     1.35    40.48       23
   1.02 -    0.94       15       42     1.13    35.71       17
   0.94 -    0.91       13       42     1.08    30.95       14
   0.91 -    0.86       18       42     1.11    42.86       20
   0.86 -    0.84       16       42     1.00    38.10       16
   0.84 -    0.80       17       42     1.00    40.48       17
 ---------------------------------------------------------------
  12.84 -    0.80      188      420     1.21    44.76      227
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:47:01 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.868866   3.868794  12.844742  90.1445  90.1012  89.9454 

     248 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.48


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    124    125    127    124    188    166    165    248


N (int>3sigma) =      0     82     79     91     81    126    106    108    163


Mean intensity =    0.0   32.7   28.1   22.0   20.8   27.5   34.7   34.5   31.8


Mean int/sigma =    0.0    7.7    7.0    7.1    6.7    7.2    7.7    7.7    7.5

Lattice type: P chosen          Volume:       192.26

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.869    3.869   12.845   89.90   89.86   89.95 

Niggli form:     a.a =    14.968      b.b =    14.968      c.c =   164.987
                 b.c =     0.088      a.c =     0.125      a.b =     0.014 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.154    TETRAGONAL P-lattice R(int) = 0.268 [    71] Vol =    192.3
Cell:    3.869   3.869  12.845   89.90   89.86   89.95    Volume:       192.26
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.156  ORTHORHOMBIC C-lattice R(int) = 0.206 [    77] Vol =    384.5
Cell:    5.474   5.469  12.845   90.03   89.83   90.00    Volume:       384.51
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.154  ORTHORHOMBIC P-lattice R(int) = 0.223 [    54] Vol =    192.3
Cell:    3.869   3.869  12.845   89.90   89.86   89.95    Volume:       192.26
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.038    MONOCLINIC C-lattice R(int) = 0.195 [    35] Vol =    192.3
Cell:    5.474   5.469  12.845   90.03   90.17   90.00    Volume:       384.51
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.047    MONOCLINIC C-lattice R(int) = 0.195 [    35] Vol =    192.3
Cell:    5.474   5.469  12.845   89.97   90.17   90.00    Volume:       384.51
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.089    MONOCLINIC P-lattice R(int) = 0.134 [    37] Vol =    192.3
Cell:    3.869   3.869  12.845   90.10   90.14   89.95    Volume:       192.26
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.153    MONOCLINIC P-lattice R(int) = 0.073 [    40] Vol =    192.3
Cell:    3.869  12.845   3.869   89.90   90.05   90.14    Volume:       192.26
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.126    MONOCLINIC P-lattice R(int) = 0.255 [    21] Vol =    192.3
Cell:    3.869   3.869  12.845   90.14   90.10   89.95    Volume:       192.26
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.045 [    12] Vol =    192.3
Cell:    3.869   3.869  12.845   89.90   89.86   89.95    Volume:       192.26
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [34] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    125    127    124    124    188    165    165    248


N (int>3sigma) =      0     79     91     82     81    126    108    108    163


Mean intensity =    0.0   28.1   22.0   32.7   20.8   27.5   34.0   34.5   31.8


Mean int/sigma =    0.0    7.0    7.1    7.7    6.7    7.2    7.5    7.7    7.5


Crystal system MONOCLINIC and Lattice type P selected

Mean |E*E-1| = 1.318 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        21--   b--   c--   n--  -21-   -a-   -c-   -n-  --21   --a   --b   --n


 N         0    46    50    46     7     3     5     4     2    14    18    18
 N I>3s    0    34    40    32     5     2     2     0     0    10    11    13
 <I>     0.0  39.8  29.4  22.7  55.1  13.1   8.2   0.6   0.2  19.5  39.9  42.3
 <I/s>   0.0   9.4   8.4   7.5  10.3   6.2   4.1   1.1   0.4   8.1   8.7   9.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

       P2(1)/n (be=90)    14     C     N     N     N     N    82146    4760    0.073       40
      P2(1)/a (be=135)    14     C     N     N     N     N    82146    4760    0.073       40
      P2(1)/c (be=135)    14     C     N     N     N     N    82146    4760    0.073       40
            Pn (be=90)     7     A     N     ?     Y     Y      860     168    0.120       16
           Pa (be=135)     7     A     N     ?     Y     Y      860     168    0.120       16
           Pc (be=135)     7     A     N     ?     Y     Y      860     168    0.120       16
          P2/n (be=90)    13     C     N     N     N     N     1203     324    0.073       40
         P2/a (be=135)    13     C     N     N     N     N     1203     324    0.073       40
         P2/c (be=135)    13     C     N     N     N     N     1203     324    0.073       40
       P2(1)/c (be=90)    14     C     N     N     N     N    82146    4760    0.073       40
      P2(1)/n (be=135)    14     C     N     N     N     N    82146    4760    0.073       40
      P2(1)/a (be=135)    14     C     N     N     N     N    82146    4760    0.073       40
            Pc (be=90)     7     A     N     ?     Y     Y      860     168    0.120       16
           Pn (be=135)     7     A     N     ?     Y     Y      860     168    0.120       16
           Pa (be=135)     7     A     N     ?     Y     Y      860     168    0.120       16
          P2/c (be=90)    13     C     N     N     N     N     1203     324    0.073       40
         P2/n (be=135)    13     C     N     N     N     N     1203     324    0.073       40
         P2/a (be=135)    13     C     N     N     N     N     1203     324    0.073       40
       P2(1)/c (be=90)    14     C     N     N     N     N    82146    4760    0.073       40
      P2(1)/a (be=135)    14     C     N     N     N     N    82146    4760    0.073       40
      P2(1)/n (be=135)    14     C     N     N     N     N    82146    4760    0.073       40
            Pc (be=90)     7     A     N     ?     Y     Y      860     168    0.120       16
           Pa (be=135)     7     A     N     ?     Y     Y      860     168    0.120       16
           Pn (be=135)     7     A     N     ?     Y     Y      860     168    0.120       16
          P2/c (be=90)    13     C     N     N     N     N     1203     324    0.073       40
         P2/a (be=135)    13     C     N     N     N     N     1203     324    0.073       40
         P2/n (be=135)    13     C     N     N     N     N     1203     324    0.073       40
                   P2      3     A     Y     Y     Y     Y       58      28    0.072       15
                   Pm      6     A     N     ?     Y     Y        5      22    0.120       16
                 P2/m     10     C     N     N     N     N       52      91    0.073       40
 h0l, with too little data to consider diffraction symbol

 P2(1)/n		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y+1/2,-z+1/2 
  (3) -x,-y,-z                            (4)  x+1/2,-y+1/2, z+1/2 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 0.71073   3.868794  12.844742   3.868866  89.8988  90.0546  90.1445
ZERR    1.00   0.002148   0.006396   0.001647   0.0379   0.0394   0.0430
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral!
Back-up copy of original file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral!

 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  5424323-  323290       31       31       26    1.2    952494.42    29.68    0.027    0.026
   305240-  150013       32       32       26    1.2    213923.27    15.17    0.053    0.053
   144482-   80891       32       32       26    1.2    107767.52     9.41    0.022    0.022
    80066-   37181       36       35       26    1.3     51733.97     6.32    0.322    0.322
    35292-   16193       29       29       26    1.1     25991.51     3.77    0.075    0.075
    15205-    8494       28       28       26    1.1     11597.70     2.29    0.326    0.326
     8450-    2364       32       32       26    1.2      6289.46     1.56    0.316    0.321
     2068-  -14078       28       28       26    1.1     -2658.75    -0.46    0.628    0.796
------------------------------------------------------------------------------------------
  5424323-  -14078      248      247      208    1.2    173430.88     8.66    0.059    0.060
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69       39       39       26             1.5    465944.19    19.48    0.031    0.031     0.028
1.69-1.34       34       33       26             1.3    238789.34    11.19    0.120    0.120     0.050
1.34-1.18       31       31       26             1.2    111064.50     7.80    0.017    0.017     0.084
1.18-1.04       34       34       26             1.3    176307.99    10.10    0.106    0.106     0.072
1.03-0.93       29       29       26             1.1    112683.21     6.01    0.041    0.041     0.101
0.93-0.86       29       29       26             1.1     73765.95     4.29    0.532    0.532     0.132
0.86-0.81       26       26       26             1.0     54804.14     3.32    0.000    0.000     0.182
0.81-0.73       26       26       26             1.0     19852.01     1.53    0.000    0.000     0.318
------------------------------------------------------------------------------------------------------
 inf-0.73      248      247      208             1.2    173430.88     8.66    0.059    0.060     0.063
 inf-0.80      228      227      188             1.2    186569.18     9.27    0.059    0.060     0.060
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69       39       50       26   52.0      1.5    465944.19    24.24    0.031    0.025
1.69-1.34       33       43       26   60.5      1.3    238789.34    12.10    0.120    0.097
1.34-1.18       31       46       26   56.5      1.2    111064.50     8.38    0.017    0.097
1.18-1.04       34       57       26   45.6      1.3    176307.99    11.53    0.106    0.055
1.03-0.93       29       74       26   35.1      1.1    112683.21     6.66    0.041    0.058
0.93-0.86       29       65       26   40.0      1.1     73765.95     4.64    0.532    0.146
0.86-0.81       26       62       26   41.9      1.0     54804.14     3.32    0.000    0.000
0.81-0.73       26      150       26   17.3      1.0     19852.01     1.53    0.000    0.000
--------------------------------------------------------------------------------------------
 inf-0.73      247      553      208   37.6      1.2    173430.88     9.92    0.059    0.042
 inf-0.80      227      417      188   45.1      1.2    186569.18    10.64    0.059    0.042
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 19:49:19 2017)
ID: 2156; threads 25; handles 889; mem 413540.00 (803296.00)kB; time: 2d 21h 14m 2s

MEMORY INFO: Memory PF:981.0, Ph:990.0, V:786.0;  
MEMORY INFO: Process info - Handles: 890, Memory: PF:405.7,peak PF: 507.5, WS: 227.3, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 19:49:19 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000071    0.000137    0.000020 )
      -0.061217   -0.141574   -0.029603   (  0.000079    0.000152    0.000022 )
      -0.144765    0.099426   -0.015623   (  0.000046    0.000088    0.000013 )
      3.86872 (    0.00160 )     3.86925 (    0.00219 )    12.88557 (    0.00649 )
     89.93104 (    0.04351 )    89.70881 (    0.03750 )    89.99474 (    0.03922 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice needs updating...
5 potential good lattice found!
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 19:49:19 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000071    0.000137    0.000020 )
      -0.061217   -0.141574   -0.029603   (  0.000079    0.000152    0.000022 )
      -0.144765    0.099426   -0.015623   (  0.000046    0.000088    0.000013 )
   M - matrix:
       0.033612   -0.000032    0.000018   (  0.000022    0.000024    0.000005 )
      -0.000032    0.033613    0.000026   (  0.000024    0.000049    0.000008 )
       0.000018    0.000026    0.003049   (  0.000005    0.000008    0.000002 )
    unit cell:
       3.8687(16)  3.869(2) 12.886(6)       
      89.93(4)    89.71(4)  89.99(4)  
      V = 192.88(17) 
    unit cell:
       3.8680(4)  3.8680(4) 12.8501(14)       
      90.0       90.0       90.0        
      V = 192.26(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_51.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.rpb
PROFFITPEAK info: 256 peaks in the peak location table
UB fit with 92 obs out of 109 (total:109,skipped:0) (84.40%)
   UB - matrix:
       0.095714    0.057682   -0.043761   (  0.000159    0.000305    0.000074 )
      -0.066499   -0.139090   -0.029773   (  0.000127    0.000244    0.000059 )
      -0.141358    0.104048   -0.015371   (  0.000148    0.000284    0.000069 )
   M - matrix:
       0.033565    0.000062   -0.000036   (  0.000054    0.000058    0.000015 )
       0.000062    0.033499    0.000018   (  0.000058    0.000097    0.000020 )
      -0.000036    0.000018    0.003038   (  0.000015    0.000020    0.000008 )
    unit cell:
       3.872(5)  3.875(5) 12.869(16)       
      90.10(10) 89.80(10) 90.11(10)  
      V = 193.1(4) 
UB fit with 92 obs out of 109 (total:109,skipped:0) (84.40%)
   UB - matrix:
       0.095714    0.057682   -0.043761   (  0.000159    0.000305    0.000074 )
      -0.066499   -0.139090   -0.029773   (  0.000127    0.000244    0.000059 )
      -0.141358    0.104048   -0.015371   (  0.000148    0.000284    0.000069 )
   M - matrix:
       0.033565    0.000062   -0.000036   (  0.000054    0.000058    0.000015 )
       0.000062    0.033499    0.000018   (  0.000058    0.000097    0.000020 )
      -0.000036    0.000018    0.003038   (  0.000015    0.000020    0.000008 )
    unit cell:
       3.872(5)  3.875(5) 12.869(16)       
      90.10(10) 89.80(10) 90.11(10)  
      V = 193.1(4) 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
UB fit with 95 obs out of 109 (total:109,skipped:0) (87.16%)
   UB - matrix:
       0.095672    0.057646   -0.043760   (  0.000149    0.000297    0.000073 )
      -0.066515   -0.139095   -0.029746   (  0.000137    0.000271    0.000067 )
      -0.141410    0.104090   -0.015351   (  0.000151    0.000300    0.000074 )
   M - matrix:
       0.033574    0.000048   -0.000037   (  0.000055    0.000060    0.000016 )
       0.000048    0.033505    0.000017   (  0.000060    0.000104    0.000020 )
      -0.000037    0.000017    0.003035   (  0.000016    0.000020    0.000008 )
    unit cell:
       3.871(5)  3.875(5) 12.874(16)       
      90.10(10) 89.79(10) 90.08(10)  
      V = 193.1(4) 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
   No constraint
   UB - matrix:
       0.095677    0.057466   -0.043721   (  0.000148    0.000295    0.000073 )
      -0.066476   -0.139208   -0.029736   (  0.000137    0.000272    0.000067 )
      -0.141459    0.104245   -0.015366   (  0.000150    0.000298    0.000074 )
   M - matrix:
       0.033584    0.000006   -0.000033   (  0.000054    0.000060    0.000016 )
       0.000006    0.033548    0.000025   (  0.000060    0.000104    0.000020 )
      -0.000033    0.000025    0.003032   (  0.000016    0.000020    0.000008 )
   Constraint
   UB - matrix:
       0.095677    0.057466   -0.043721   (  0.000148    0.000295    0.000073 )
      -0.066476   -0.139208   -0.029736   (  0.000137    0.000272    0.000067 )
      -0.141459    0.104245   -0.015366   (  0.000150    0.000298    0.000074 )
   M - matrix:
       0.033612    0.000000    0.000000   (  0.000029    0.000000    0.000000 )
       0.000000    0.033612    0.000000   (  0.000000    0.000029    0.000000 )
       0.000000    0.000000    0.003030   (  0.000000    0.000000    0.000006 )
UB fit with 95 obs out of 109 (total:109,skipped:0) (87.16%)
    unit cell:
       3.870(5)  3.873(5) 12.882(16)       
      90.14(10) 89.81(10) 90.01(10)  
      V = 193.1(4) 
    unit cell:
       3.8703(16)  3.8703(16) 12.890(12)       
      90.0        90.0        90.0       
      V = 193.1(2) 
109 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"
Run 1 Omega scan: (-21.000 - 54.000,75 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 544 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095677    0.057466   -0.043721   (  0.000148    0.000295    0.000073 )
      -0.066476   -0.139208   -0.029736   (  0.000137    0.000272    0.000067 )
      -0.141459    0.104245   -0.015366   (  0.000150    0.000298    0.000074 )
   M - matrix:
       0.033584    0.000006   -0.000033   (  0.000054    0.000060    0.000016 )
       0.000006    0.033548    0.000025   (  0.000060    0.000104    0.000020 )
      -0.000033    0.000025    0.003032   (  0.000016    0.000020    0.000008 )
   Constraint
   UB - matrix:
       0.095677    0.057466   -0.043721   (  0.000148    0.000295    0.000073 )
      -0.066476   -0.139208   -0.029736   (  0.000137    0.000272    0.000067 )
      -0.141459    0.104245   -0.015366   (  0.000150    0.000298    0.000074 )
   M - matrix:
       0.033612    0.000000    0.000000   (  0.000029    0.000000    0.000000 )
       0.000000    0.033612    0.000000   (  0.000000    0.000029    0.000000 )
       0.000000    0.000000    0.003030   (  0.000000    0.000000    0.000006 )
UB fit with 95 obs out of 109 (total:109,skipped:0) (87.16%)
    unit cell:
       3.870(5)  3.873(5) 12.882(16)       
      90.14(10) 89.81(10) 90.01(10)  
      V = 193.1(4) 
    unit cell:
       3.8703(16)  3.8703(16) 12.890(12)       
      90.0        90.0        90.0       
      V = 193.1(2) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095677    0.057466   -0.043721   (  0.000148    0.000295    0.000073 )
      -0.066476   -0.139208   -0.029736   (  0.000137    0.000272    0.000067 )
      -0.141459    0.104245   -0.015366   (  0.000150    0.000298    0.000074 )
   M - matrix:
       0.033584    0.000006   -0.000033   (  0.000054    0.000060    0.000016 )
       0.000006    0.033548    0.000025   (  0.000060    0.000104    0.000020 )
      -0.000033    0.000025    0.003032   (  0.000016    0.000020    0.000008 )
   Constraint
   UB - matrix:
       0.095677    0.057466   -0.043721   (  0.000148    0.000295    0.000073 )
      -0.066476   -0.139208   -0.029736   (  0.000137    0.000272    0.000067 )
      -0.141459    0.104245   -0.015366   (  0.000150    0.000298    0.000074 )
   M - matrix:
       0.033612    0.000000    0.000000   (  0.000029    0.000000    0.000000 )
       0.000000    0.033612    0.000000   (  0.000000    0.000029    0.000000 )
       0.000000    0.000000    0.003030   (  0.000000    0.000000    0.000006 )
UB fit with 95 obs out of 109 (total:109,skipped:0) (87.16%)
    unit cell:
       3.870(5)  3.873(5) 12.882(16)       
      90.14(10) 89.81(10) 90.01(10)  
      V = 193.1(4) 
    unit cell:
       3.8703(16)  3.8703(16) 12.890(12)       
      90.0        90.0        90.0       
      V = 193.1(2) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.rpb
69 of 185 peaks identified as outliers and rejected
116 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
116 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1.tabbin file
116 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.47  |        12    |    1.283 ( 0.237)   |    0.750 ( 0.056)   |    3.038 ( 0.652)   |
  2.47- 1.87  |        12    |    1.675 ( 0.297)   |    0.785 ( 0.064)   |    3.337 ( 0.574)   |
  1.86- 1.67  |        12    |    1.886 ( 0.396)   |    0.765 ( 0.111)   |    2.547 ( 0.949)   |
  1.67- 1.52  |        12    |    1.704 ( 0.572)   |    0.720 ( 0.130)   |    2.912 ( 0.930)   |
  1.52- 1.34  |        12    |    2.035 ( 0.471)   |    0.785 ( 0.177)   |    3.361 ( 0.848)   |
  1.34- 1.22  |        12    |    2.044 ( 0.485)   |    0.754 ( 0.145)   |    2.725 ( 1.318)   |
  1.22- 1.15  |        12    |    1.854 ( 0.628)   |    0.627 ( 0.098)   |    2.273 ( 0.725)   |
  1.15- 1.06  |        12    |    2.202 ( 0.807)   |    0.688 ( 0.173)   |    2.344 ( 1.094)   |
  1.06- 0.86  |        12    |    2.598 ( 0.638)   |    0.792 ( 0.154)   |    2.731 ( 0.702)   |
  0.86- 0.74  |         8    |    2.345 ( 0.281)   |    0.721 ( 0.146)   |    1.865 ( 1.107)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.74  |       116    |    1.949 ( 0.626)   |    0.739 ( 0.140)   |    2.743 ( 1.006)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
UB fit with 115 obs out of 116 (total:116,skipped:0) (99.14%)
   UB - matrix:
       0.095088    0.057049   -0.043800   (  0.000058    0.000102    0.000021 )
      -0.067113   -0.139545   -0.029671   (  0.000058    0.000102    0.000021 )
      -0.141642    0.104696   -0.015373   (  0.000038    0.000067    0.000014 )
   M - matrix:
       0.033609   -0.000039    0.000004   (  0.000017    0.000018    0.000004 )
      -0.000039    0.033689    0.000032   (  0.000018    0.000034    0.000007 )
       0.000004    0.000032    0.003035   (  0.000004    0.000007    0.000002 )
    unit cell:
       3.8691(13)  3.8645(16) 12.875(5)       
      90.18(3)    90.02(3)    89.93(3)  
      V = 192.50(13) 
OTKP changes: 115 1 1 1 
OTKP changes: 115 1 1 1 
OTKP changes: 115 1 1 1 
OTKP changes: 115 1 1 1 
OTKP changes: 115 1 1 1 
OTKP changes: 115 1 1 1 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-21.000 - 54.000,75 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 542 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095088    0.057049   -0.043800   (  0.000058    0.000102    0.000021 )
      -0.067113   -0.139545   -0.029671   (  0.000058    0.000102    0.000021 )
      -0.141642    0.104696   -0.015373   (  0.000038    0.000067    0.000014 )
   M - matrix:
       0.033609   -0.000039    0.000004   (  0.000017    0.000018    0.000004 )
      -0.000039    0.033689    0.000032   (  0.000018    0.000034    0.000007 )
       0.000004    0.000032    0.003035   (  0.000004    0.000007    0.000002 )
   Constraint
   UB - matrix:
       0.095088    0.057049   -0.043800   (  0.000058    0.000102    0.000021 )
      -0.067113   -0.139545   -0.029671   (  0.000058    0.000102    0.000021 )
      -0.141642    0.104696   -0.015373   (  0.000038    0.000067    0.000014 )
   M - matrix:
       0.033602    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033602    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000001 )
UB fit with 115 obs out of 116 (total:116,skipped:0) (99.14%)
    unit cell:
       3.8691(13)  3.8645(16) 12.875(5)       
      90.18(3)    90.02(3)    89.93(3)  
      V = 192.50(13) 
    unit cell:
       3.8690(4)  3.8690(4) 12.860(2)       
      90.0       90.0       90.0      
      V = 192.50(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095088    0.057049   -0.043800   (  0.000058    0.000102    0.000021 )
      -0.067113   -0.139545   -0.029671   (  0.000058    0.000102    0.000021 )
      -0.141642    0.104696   -0.015373   (  0.000038    0.000067    0.000014 )
   M - matrix:
       0.033609   -0.000039    0.000004   (  0.000017    0.000018    0.000004 )
      -0.000039    0.033689    0.000032   (  0.000018    0.000034    0.000007 )
       0.000004    0.000032    0.003035   (  0.000004    0.000007    0.000002 )
   Constraint
   UB - matrix:
       0.095088    0.057049   -0.043800   (  0.000058    0.000102    0.000021 )
      -0.067113   -0.139545   -0.029671   (  0.000058    0.000102    0.000021 )
      -0.141642    0.104696   -0.015373   (  0.000038    0.000067    0.000014 )
   M - matrix:
       0.033602    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033602    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000001 )
UB fit with 115 obs out of 116 (total:116,skipped:0) (99.14%)
    unit cell:
       3.8691(13)  3.8645(16) 12.875(5)       
      90.18(3)    90.02(3)    89.93(3)  
      V = 192.50(13) 
    unit cell:
       3.8690(4)  3.8690(4) 12.860(2)       
      90.0       90.0       90.0      
      V = 192.50(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.rpb
71 of 186 peaks identified as outliers and rejected
115 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
115 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1.tabbin file
115 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.47  |        12    |    1.235 ( 0.211)   |    0.753 ( 0.053)   |    3.200 ( 0.708)   |
  2.47- 1.86  |        12    |    1.694 ( 0.319)   |    0.785 ( 0.064)   |    3.378 ( 0.602)   |
  1.85- 1.67  |        12    |    1.862 ( 0.483)   |    0.752 ( 0.130)   |    2.654 ( 0.949)   |
  1.66- 1.52  |        12    |    1.786 ( 0.519)   |    0.744 ( 0.145)   |    3.076 ( 0.925)   |
  1.52- 1.34  |        12    |    2.125 ( 0.565)   |    0.783 ( 0.144)   |    3.419 ( 0.858)   |
  1.34- 1.22  |        12    |    1.952 ( 0.492)   |    0.725 ( 0.136)   |    3.017 ( 1.151)   |
  1.22- 1.15  |        12    |    2.103 ( 0.592)   |    0.703 ( 0.153)   |    2.817 ( 0.934)   |
  1.15- 1.10  |        12    |    2.334 ( 0.889)   |    0.657 ( 0.163)   |    2.362 ( 0.896)   |
  1.06- 0.86  |        12    |    2.340 ( 0.615)   |    0.760 ( 0.187)   |    2.665 ( 0.974)   |
  0.86- 0.76  |         7    |    2.473 ( 0.400)   |    0.714 ( 0.133)   |    1.714 ( 1.073)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       115    |    1.970 ( 0.642)   |    0.739 ( 0.142)   |    2.879 ( 1.013)   |

Optimal grid size for profile fitting: 15 x 15


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-11.2  |        12    |    1.378 ( 0.344)   |    0.797 ( 0.070)   |    3.455 ( 0.492)   |
 11.4-15.7  |        12    |    1.958 ( 0.436)   |    0.839 ( 0.089)   |    2.947 ( 1.167)   |
 16.1-22.1  |        12    |    1.961 ( 0.516)   |    0.847 ( 0.086)   |    3.389 ( 0.718)   |
 22.2-25.3  |        12    |    2.102 ( 0.596)   |    0.764 ( 0.127)   |    2.748 ( 1.057)   |
 25.3-30.2  |        12    |    2.597 ( 0.654)   |    0.790 ( 0.104)   |    2.745 ( 0.822)   |
 30.4-34.3  |        12    |    2.076 ( 0.488)   |    0.763 ( 0.109)   |    2.865 ( 0.845)   |
 34.4-37.3  |        12    |    1.654 ( 0.734)   |    0.661 ( 0.153)   |    2.891 ( 0.873)   |
 38.2-40.9  |        12    |    1.866 ( 0.337)   |    0.650 ( 0.101)   |    2.587 ( 1.285)   |
 41.5-45.0  |        12    |    2.356 ( 0.534)   |    0.684 ( 0.121)   |    2.526 ( 1.127)   |
 45.3-47.7  |         7    |    1.590 ( 0.711)   |    0.483 ( 0.049)   |    2.459 ( 1.000)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-47.7  |       115    |    1.970 ( 0.642)   |    0.739 ( 0.142)   |    2.879 ( 1.013)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0038 b=0.93
 e2 dimension: a=-0.0083 b=1.25
 e3 dimension: a=-0.0065 b=1.16

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=    100 - raw:    398109 lp-corr:    165101
Maximum peak integral for reflections I/sig<=  10000 - raw:   1845268 lp-corr:    528790
PROFFITPEAK - Finished at Mon May 08 19:49:34 2017
PROFFITMAIN - Started at Mon May 08 19:49:34 2017
OTKP changes: 114 1 1 1 
Singular = 10,  Cryst. Rot. Z 
Adjusting model LS parameters...
L.-M. par. unrealistic high...
OTKP changes: 114 1 1 1 
OTKP changes: 114 1 1 1 
OTKP changes: 114 1 1 1 
   No constraint
   UB - matrix:
       0.094897    0.057040   -0.043873   (  0.000054    0.000093    0.000019 )
      -0.067307   -0.139567   -0.029663   (  0.000051    0.000088    0.000018 )
      -0.141744    0.104723   -0.015416   (  0.000034    0.000059    0.000012 )
   M - matrix:
       0.033627   -0.000037    0.000018   (  0.000016    0.000016    0.000004 )
      -0.000037    0.033700    0.000023   (  0.000016    0.000029    0.000006 )
       0.000018    0.000023    0.003042   (  0.000004    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094897    0.057040   -0.043873   (  0.000054    0.000093    0.000019 )
      -0.067307   -0.139567   -0.029663   (  0.000051    0.000088    0.000018 )
      -0.141744    0.104723   -0.015416   (  0.000034    0.000059    0.000012 )
   M - matrix:
       0.033646    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033646    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
UB fit with 114 obs out of 115 (total:115,skipped:0) (99.13%)
    unit cell:
       3.8680(12)  3.8638(14) 12.859(5)       
      90.13(3)    90.10(3)    89.94(3)  
      V = 192.19(12) 
    unit cell:
       3.8674(3)  3.8674(3) 12.8495(14)       
      90.0       90.0       90.0        
      V = 192.19(3) 

*** 3D integration started - run 1 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Run 1 Omega scan: (-21.000 - 54.000,75 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 603 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094897    0.057040   -0.043873   (  0.000054    0.000093    0.000019 )
      -0.067307   -0.139567   -0.029663   (  0.000051    0.000088    0.000018 )
      -0.141744    0.104723   -0.015416   (  0.000034    0.000059    0.000012 )
   M - matrix:
       0.033627   -0.000037    0.000018   (  0.000016    0.000016    0.000004 )
      -0.000037    0.033700    0.000023   (  0.000016    0.000029    0.000006 )
       0.000018    0.000023    0.003042   (  0.000004    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094897    0.057040   -0.043873   (  0.000054    0.000093    0.000019 )
      -0.067307   -0.139567   -0.029663   (  0.000051    0.000088    0.000018 )
      -0.141744    0.104723   -0.015416   (  0.000034    0.000059    0.000012 )
   M - matrix:
       0.033646    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033646    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
UB fit with 114 obs out of 115 (total:115,skipped:0) (99.13%)
    unit cell:
       3.8680(12)  3.8638(14) 12.859(5)       
      90.13(3)    90.10(3)    89.94(3)  
      V = 192.19(12) 
    unit cell:
       3.8674(3)  3.8674(3) 12.8495(14)       
      90.0       90.0       90.0        
      V = 192.19(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094897    0.057040   -0.043873   (  0.000054    0.000093    0.000019 )
      -0.067307   -0.139567   -0.029663   (  0.000051    0.000088    0.000018 )
      -0.141744    0.104723   -0.015416   (  0.000034    0.000059    0.000012 )
   M - matrix:
       0.033627   -0.000037    0.000018   (  0.000016    0.000016    0.000004 )
      -0.000037    0.033700    0.000023   (  0.000016    0.000029    0.000006 )
       0.000018    0.000023    0.003042   (  0.000004    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094897    0.057040   -0.043873   (  0.000054    0.000093    0.000019 )
      -0.067307   -0.139567   -0.029663   (  0.000051    0.000088    0.000018 )
      -0.141744    0.104723   -0.015416   (  0.000034    0.000059    0.000012 )
   M - matrix:
       0.033646    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033646    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
UB fit with 114 obs out of 115 (total:115,skipped:0) (99.13%)
    unit cell:
       3.8680(12)  3.8638(14) 12.859(5)       
      90.13(3)    90.10(3)    89.94(3)  
      V = 192.19(12) 
    unit cell:
       3.8674(3)  3.8674(3) 12.8495(14)       
      90.0       90.0       90.0        
      V = 192.19(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.183379   -0.000209    0.000096   (  0.000036    0.000063    0.000013 )
       0.000004    0.183572    0.000127   (  0.000035    0.000061    0.000013 )
       0.000012   -0.000010    0.055159   (  0.000063    0.000109    0.000023 )
   M - matrix:
       0.033628   -0.000038    0.000018   (  0.000013    0.000013    0.000004 )
      -0.000038    0.033699    0.000023   (  0.000013    0.000022    0.000006 )
       0.000018    0.000023    0.003042   (  0.000004    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.183379   -0.000209    0.000096   (  0.000036    0.000063    0.000013 )
       0.000004    0.183572    0.000127   (  0.000035    0.000061    0.000013 )
       0.000012   -0.000010    0.055159   (  0.000063    0.000109    0.000023 )
   M - matrix:
       0.033646    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033646    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
UB fit with 114 obs out of 115 (total:115,skipped:0) (99.13%)
    unit cell:
       3.8680(8)  3.8639(13) 12.859(5)       
      90.13(4)   90.10(2)    89.94(2)  
      V = 192.19(11) 
    unit cell:
       3.8674(3)  3.8674(3) 12.8494(14)       
      90.0       90.0       90.0        
      V = 192.19(3) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.094897    0.057042   -0.043873   (  0.000054    0.000093    0.000019 )
      -0.067307   -0.139565   -0.029664   (  0.000051    0.000088    0.000018 )
      -0.141745    0.104724   -0.015417   (  0.000034    0.000059    0.000012 )
   M - matrix:
       0.033627   -0.000037    0.000018   (  0.000016    0.000016    0.000004 )
      -0.000037    0.033699    0.000023   (  0.000016    0.000029    0.000006 )
       0.000018    0.000023    0.003042   (  0.000004    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094897    0.057042   -0.043873   (  0.000054    0.000093    0.000019 )
      -0.067307   -0.139565   -0.029664   (  0.000051    0.000088    0.000018 )
      -0.141745    0.104724   -0.015417   (  0.000034    0.000059    0.000012 )
   M - matrix:
       0.033646    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033646    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
UB fit with 114 obs out of 115 (total:115,skipped:0) (99.13%)
    unit cell:
       3.8680(12)  3.8639(14) 12.859(5)       
      90.13(3)    90.10(3)    89.94(3)  
      V = 192.19(12) 
    unit cell:
       3.8674(3)  3.8674(3) 12.8494(14)       
      90.0       90.0       90.0        
      V = 192.19(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
399 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 19:49:39 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 54.000,75 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
PROFFIT INFO: signal sum: min=-1021.0000 max=1603556.0000
PROFFIT INFO: signal sum lp corr: min=-928.8451 max=439416.4552
PROFFIT INFO: background sum: min=-127.0000 max=36034.0000
PROFFIT INFO: background sum sig2: min=4072.0000 max=21047.0000
PROFFIT INFO: num of signal pixels: min=509 max=2850
PROFFIT INFO: Inet: min=-11146.1416 max=5272998.0000
PROFFIT INFO: sig(Inet): min=752.6831 max=28242.2051
PROFFIT INFO: Inet/sig(Inet): min=-1.70 max=186.71
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       30      67     110     137     150     200     264     337     379     396     399
Percent      7.5    16.8    27.6    34.3    37.6    50.1    66.2    84.5    95.0    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          399    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          399    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   5272998-    467711            39       1169090.36          72.43     100.00
    456969-    204705            39        290610.40          35.58     100.00
    203740-    122363            39        155957.59          23.88     100.00
    122135-     78728            39         98044.27          17.24     100.00
     78691-     39798            39         54445.53          11.37     100.00
     39691-     23346            39         31180.97           7.26      94.87
     23053-     11411            39         16185.67           3.89      48.72
     10915-      6986            39          8892.08           2.12      20.51
      6962-      2227            39          4561.39           1.36       7.69
      2168-    -11146            48         -1813.98          -0.14       0.00
------------------------------------------------------------------------------------
   5272998-    -11146           399        178553.11          17.10      65.66
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            39        637638.17          47.71       92.31
      1.87-      1.60            39        274405.80          28.46       84.62
      1.60-      1.34            39        223732.59          23.29       79.49
      1.34-      1.20            39         96790.93          13.18       79.49
      1.20-      1.10            39        198509.52          21.06       79.49
      1.10-      1.02            39        133785.18          15.66       84.62
      1.02-      0.93            39        118665.15          10.72       56.41
      0.93-      0.88            39         43999.49           5.27       41.03
      0.87-      0.82            39         53084.78           5.11       38.46
      0.82-      0.73            48         37475.81           3.64       29.17
------------------------------------------------------------------------------------
      6.41-      0.73           399        178553.11          17.10       65.66
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:49:39 2017
Sorting 399 observations
53 unique observations with >     7.00 F2/sig(F2)
399 observations in 1 runs
Run #  start #  end #  total #
    1       1      73      73
Total number of frames 73
Maximum number of 53 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
399 observations in 1 runs
Run #  start #  end #  total #
    1       0      36      37
Total number of frames 37
Number of detector regions 16
Observations within the detector region: min=6 (region #13), max=52 (region #7), average=24.9
211 observations >     7.00 F2/sig(F2)
211 observations in 1 runs
Run #  start #  end #  total #
    1       1      36      36
Total number of frames 36
Observations within the detector region: min=3 (region #1), max=34 (region #10), average=13.2
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 211 removed 107 = 104, unique = 49)
104 observations in 1 runs
Run #  start #  end #  total #
    1       1      36      36
Total number of frames 36
Frame #7 of 36 skipped from refinement
Frame #19 of 36 skipped from refinement
2 frames need to be skipped from refinement, because of missing redundant and/or observable data
Observations within the detector region: min=0 (region #3), max=25 (region #6), average=6.5
SCALE3 WARNING: Detector region with no observations found! Reduce the detector grid size or lower the I/sigma threshold
SCALE3 WARNING: Detector area scaling turned off
49 unique data precomputed (should be 49)
49 unique data with 104 observations

Determining an optimal absorption correction model
Not enough coverage in data - absorption correction will not be applied

Combined refinement in use
Rint:    0.14423
There are 34 active scales (one needs to be fixed)
Refinement control: frame scale #10 fixed
Refinement control: frame scale esd restraint = 0.20000
Refinement control: 33 pars with 561 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.20564
Using Levenberg-Marquardt:    0.00010
New wR=   0.09854
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.13239 with corrections    0.08106
Rint for all data:        0.14423 with corrections    0.09462
0 observations identified as outliers and rejected
Cycle 2
wR=   0.09854
Using Levenberg-Marquardt:    0.00001
New wR=   0.09458
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.13239 with corrections    0.07998
Rint for all data:        0.14423 with corrections    0.09416
0 observations identified as outliers and rejected
Cycle 3
wR=   0.09458
Using Levenberg-Marquardt:    0.00000
New wR=   0.09431
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.13239 with corrections    0.08043
Rint for all data:        0.14423 with corrections    0.09459
0 observations identified as outliers and rejected
Cycle 4
wR=   0.09431
Using Levenberg-Marquardt:    0.00000
New wR=   0.09428
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.13239 with corrections    0.08066
Rint for all data:        0.14423 with corrections    0.09481
Final wR=   0.09428
Final frame scales: Min=  0.5046 Max=  1.8320
! SCALE3 WARNING: Absorption correction turned off due to insufficient data coverage - try with lower orders of spherical harmonics
! SCALE3 WARNING: Detector area scaling turned off due to insufficient data coverage - try to reduce grid size
PROFFIT INFO: Inet (after scale3 abspack): min=-29276.7031 max=4499499.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=625.4205 max=25218.8555

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/74
399 reflections read from tmp file
238 reflections are rejected (40 as outliers, 198 as groups of 1 refl)

Redundancy:             1      2      3+
Number of groups:       0     73      5

Initial Chi^2=   2.47386
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.97376
Current error model SIG(F2)^2 = 336.20*I_RAW +  80.85*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97744
Current error model SIG(F2)^2 = 280.04*I_RAW + 144.12*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99640
Current error model SIG(F2)^2 = 263.78*I_RAW + 156.90*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99950
Current error model SIG(F2)^2 = 261.38*I_RAW + 158.76*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99993
Current error model SIG(F2)^2 = 261.06*I_RAW + 159.01*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99993
Final error model SIG(F2)^2 = 261.06*I_RAW + 159.01*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4499499-    411477            39       1065365.02          29.67     100.00
    403977-    201043            39        266368.15          14.56     100.00
    196605-    119514            39        149623.01          10.44     100.00
    119124-     69988            39         93136.37           7.37     100.00
     69910-     37309            39         52507.03           5.27      89.74
     37257-     22704            39         30084.16           3.96      76.92
     22669-     10628            39         15772.48           2.54      25.64
     10175-      6477            39          8224.65           1.64       2.56
      6459-      2516            39          4224.29           1.04       0.00
      2492-    -29277            48         -2899.97          -0.23       0.00
------------------------------------------------------------------------------------
   4499499-    -29277           399        164380.21           7.45      58.15
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            39        567207.46          19.76       89.74
      1.87-      1.60            39        278253.96          12.03       74.36
      1.60-      1.34            39        206433.18           9.93       71.79
      1.34-      1.20            39         89479.54           5.89       61.54
      1.20-      1.10            39        175310.35           9.05       76.92
      1.10-      1.02            39        122156.71           6.95       79.49
      1.02-      0.93            39        114155.40           4.87       46.15
      0.93-      0.88            39         40606.66           2.71       38.46
      0.87-      0.82            39         45537.33           2.63       25.64
      0.82-      0.73            48         34608.74           1.94       25.00
------------------------------------------------------------------------------------
      6.41-      0.73           399        164380.21           7.45       58.15
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            39        567207.46          19.76       89.74
      6.41-      1.60            78        422730.71          15.89       82.05
      6.41-      1.34           117        350631.53          13.91       78.63
      6.41-      1.20           156        285343.54          11.90       74.36
      6.41-      1.10           195        263336.90          11.33       74.87
      6.41-      1.02           234        239806.87          10.60       75.64
      6.41-      0.93           273        221856.66           9.78       71.43
      6.41-      0.88           312        199200.41           8.90       67.31
      6.41-      0.82           351        182126.73           8.20       62.68
      6.41-      0.73           399        164380.21           7.45       58.15
------------------------------------------------------------------------------------
      6.41-      0.73           399        164380.21           7.45       58.15
 
Scale applied to data: s=0.222 (maximum obs:4499499.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.095; Rsigma      0.075:  data 399  -> merged 290
With outlier rejection...
Rint      0.073; Rsigma      0.076:  data 395  -> merged 290
Rejected total: 4, method kkm 4, method Blessing 0

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.849), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727440, 6.424685


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    1.85       29       45     1.62    64.44       47
   1.84 -    1.43       34       45     1.59    75.56       54
   1.43 -    1.22       30       45     1.40    66.67       42
   1.22 -    1.10       33       45     1.33    73.33       44
   1.10 -    1.03       29       45     1.21    64.44       35
   1.03 -    0.96       24       45     1.42    53.33       34
   0.96 -    0.91       19       45     1.21    42.22       23
   0.91 -    0.87       24       45     1.33    53.33       32
   0.87 -    0.84       17       45     1.41    37.78       24
   0.84 -    0.80       22       52     1.36    42.31       30
 ---------------------------------------------------------------
  12.86 -    0.80      261      457     1.40    57.11      365
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:49:39 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.867980   3.863865  12.859282  90.1296  90.1045  89.9364 

     395 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.38


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    195    196    199    199    295    265    267    395


N (int>3sigma) =      0    110    112    124    111    173    151    150    228


Mean intensity =    0.0   34.8   33.2   25.5   19.5   31.2   39.4   38.9   35.6


Mean int/sigma =    0.0    7.4    7.1    6.9    5.6    7.1    7.6    7.6    7.4

Lattice type: P chosen          Volume:       192.19

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.864    3.868   12.859   89.90   89.87   89.94 

Niggli form:     a.a =    14.929      b.b =    14.961      c.c =   165.361
                 b.c =     0.091      a.c =     0.112      a.b =     0.017 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.149    TETRAGONAL P-lattice R(int) = 0.117 [   175] Vol =    192.2
Cell:    3.864   3.868  12.859   89.90   89.87   89.94    Volume:       192.19
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.152  ORTHORHOMBIC C-lattice R(int) = 0.110 [   164] Vol =    384.4
Cell:    5.470   5.464  12.859   90.02   89.83   89.94    Volume:       384.37
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.145  ORTHORHOMBIC P-lattice R(int) = 0.102 [   163] Vol =    192.2
Cell:    3.864   3.868  12.859   89.90   89.87   89.94    Volume:       192.19
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.039    MONOCLINIC C-lattice R(int) = 0.103 [    94] Vol =    192.2
Cell:    5.470   5.464  12.859   90.02   90.17   90.06    Volume:       384.37
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.051    MONOCLINIC C-lattice R(int) = 0.103 [    94] Vol =    192.2
Cell:    5.470   5.464  12.859   89.98   90.17   89.94    Volume:       384.37
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.092    MONOCLINIC P-lattice R(int) = 0.086 [    92] Vol =    192.2
Cell:    3.864   3.868  12.859   90.10   90.13   89.94    Volume:       192.19
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.144    MONOCLINIC P-lattice R(int) = 0.075 [   105] Vol =    192.2
Cell:    3.864  12.859   3.868   89.90   90.06   90.13    Volume:       192.19
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.114    MONOCLINIC P-lattice R(int) = 0.073 [   105] Vol =    192.2
Cell:    3.868   3.864  12.859   90.13   90.10   89.94    Volume:       192.19
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.035 [    38] Vol =    192.2
Cell:    3.864   3.868  12.859   89.90   89.87   89.94    Volume:       192.19
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    196    195    199    199    295    265    267    395


N (int>3sigma) =      0    112    110    124    111    173    151    150    228


Mean intensity =    0.0   33.2   34.8   25.5   19.5   31.2   39.4   38.9   35.6


Mean int/sigma =    0.0    7.1    7.4    6.9    5.6    7.1    7.6    7.6    7.4


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.050 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11     8     4    92    81    79    47
 N I>3s    4     7     0     0    64    51    47    27
 <I>    56.3  46.9   0.5   0.3  31.8  40.0  21.1  37.2
 <I/s>  10.2  10.7   0.7   0.4   8.6   9.4   6.4   7.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.117      173
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.125      212

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.863865   3.867980  12.859282  89.8955  89.8704  89.9364
ZERR    1.00   0.001379   0.001171   0.004744   0.0273   0.0296   0.0266
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  4486352-  366756       44       41       29    1.4   1004618.27    28.93    0.033    0.033
   355252-  168070       42       42       29    1.4    237159.51    14.21    0.102    0.102
   162396-  104844       42       41       29    1.4    131817.62     9.41    0.138    0.142
   104117-   64134       37       37       29    1.3     82183.37     6.70    0.223    0.223
    63901-   34295       38       38       29    1.3     46029.19     4.90    0.334    0.334
    33583-   18470       49       49       29    1.7     25762.05     3.28    0.273    0.284
    18277-    8506       37       37       29    1.3     12361.69     2.15    0.435    0.447
     8445-    4713       39       39       29    1.3      6833.62     1.52    0.195    0.195
     4556-    1727       38       38       29    1.3      2928.53     0.72    0.787    1.097
     1396-  -29277       33       33       29    1.1     -4242.19    -0.45    0.705    0.996
------------------------------------------------------------------------------------------
  4486352-  -29277      399      395      290    1.4    160258.20     7.38    0.073    0.073
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.85       48       47       29             1.6    542109.09    20.00    0.030    0.030     0.029
1.84-1.48       50       48       29             1.7    225627.05    10.22    0.037    0.036     0.055
1.44-1.26       43       42       29             1.4     88598.30     6.28    0.110    0.107     0.113
1.26-1.15       38       38       29             1.3    113190.07     6.68    0.072    0.072     0.095
1.15-1.06       35       35       29             1.2    201583.13     9.50    0.176    0.176     0.078
1.06-0.97       40       40       29             1.4    127346.50     6.10    0.188    0.188     0.106
0.96-0.91       36       36       29             1.2     72355.41     3.91    0.307    0.307     0.156
0.90-0.86       39       39       29             1.3     46793.18     2.83    0.215    0.215     0.219
0.86-0.80       40       40       29             1.4     40239.00     2.23    0.258    0.266     0.256
0.79-0.73       30       30       29             1.0     26061.86     1.69    0.207    0.207     0.338
------------------------------------------------------------------------------------------------------
 inf-0.73      399      395      290             1.4    160258.20     7.38    0.073    0.073     0.076
 inf-0.80      369      365      261             1.4    171288.04     7.85    0.073    0.073     0.072
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.85       47       45       29   64.4      1.6    542109.09    26.43    0.030    0.020
1.84-1.48       48       39       29   74.4      1.7    225627.05    13.39    0.037    0.037
1.44-1.26       42       42       29   69.0      1.4     88598.30     7.51    0.110    0.115
1.26-1.15       38       41       29   70.7      1.3    113190.07     7.77    0.072    0.085
1.15-1.06       35       40       29   72.5      1.2    201583.13    10.71    0.176    0.063
1.06-0.97       40       53       29   54.7      1.4    127346.50     7.19    0.188    0.097
0.96-0.91       36       60       29   48.3      1.2     72355.41     4.83    0.307    0.087
0.90-0.86       39       63       29   46.0      1.3     46793.18     3.24    0.215    0.244
0.86-0.80       40       70       29   41.4      1.4     40239.00     2.75    0.258    0.228
0.79-0.73       30      152       29   19.1      1.0     26061.86     1.75    0.207    0.331
--------------------------------------------------------------------------------------------
 inf-0.73      395      610      290   47.5      1.4    160258.20     9.17    0.073    0.046
 inf-0.80      365      457      261   57.1      1.4    171288.04     9.78    0.073    0.046
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.094897    0.057042   -0.043873   (  0.000054    0.000093    0.000019 )
      -0.067307   -0.139565   -0.029664   (  0.000051    0.000088    0.000018 )
      -0.141745    0.104724   -0.015417   (  0.000034    0.000059    0.000012 )
   M - matrix:
       0.033627   -0.000037    0.000018   (  0.000016    0.000016    0.000004 )
      -0.000037    0.033699    0.000023   (  0.000016    0.000029    0.000006 )
       0.000018    0.000023    0.003042   (  0.000004    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094897    0.057042   -0.043873   (  0.000054    0.000093    0.000019 )
      -0.067307   -0.139565   -0.029664   (  0.000051    0.000088    0.000018 )
      -0.141745    0.104724   -0.015417   (  0.000034    0.000059    0.000012 )
   M - matrix:
       0.033646    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033646    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8680(12)  3.8639(14) 12.859(5)       
      90.13(3)    90.10(3)    89.94(3)  
      V = 192.19(12) 
    unit cell:
       3.8674(3)  3.8674(3) 12.8494(14)       
      90.0       90.0       90.0        
      V = 192.19(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 54.000,75 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
PROFFIT INFO: signal sum: min=-1021.0000 max=1603556.0000
PROFFIT INFO: signal sum lp corr: min=-928.8451 max=439416.4552
PROFFIT INFO: background sum: min=-127.0000 max=36034.0000
PROFFIT INFO: background sum sig2: min=4072.0000 max=21047.0000
PROFFIT INFO: num of signal pixels: min=509 max=2850
PROFFIT INFO: Inet: min=-11146.1416 max=5272998.0000
PROFFIT INFO: sig(Inet): min=752.6831 max=28242.2051
PROFFIT INFO: Inet/sig(Inet): min=-1.70 max=186.71
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       60     134     220     274     300     400     528     674     758     792     798
Percent      7.5    16.8    27.6    34.3    37.6    50.1    66.2    84.5    95.0    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          399    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          399    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   5272998-    467711            39       1169090.36          72.43     100.00
    456969-    204705            39        290610.40          35.58     100.00
    203740-    122363            39        155957.59          23.88     100.00
    122135-     78728            39         98044.27          17.24     100.00
     78691-     39798            39         54445.53          11.37     100.00
     39691-     23346            39         31180.97           7.26      94.87
     23053-     11411            39         16185.67           3.89      48.72
     10915-      6986            39          8892.08           2.12      20.51
      6962-      2227            39          4561.39           1.36       7.69
      2168-    -11146            48         -1813.98          -0.14       0.00
------------------------------------------------------------------------------------
   5272998-    -11146           399        178553.11          17.10      65.66
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            39        637638.17          47.71       92.31
      1.87-      1.60            39        274405.80          28.46       84.62
      1.60-      1.34            39        223732.59          23.29       79.49
      1.34-      1.20            39         96790.93          13.18       79.49
      1.20-      1.10            39        198509.52          21.06       79.49
      1.10-      1.02            39        133785.18          15.66       84.62
      1.02-      0.93            39        118665.15          10.72       56.41
      0.93-      0.88            39         43999.49           5.27       41.03
      0.87-      0.82            39         53084.78           5.11       38.46
      0.82-      0.73            48         37475.81           3.64       29.17
------------------------------------------------------------------------------------
      6.41-      0.73           399        178553.11          17.10       65.66
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:49:40 2017
Sorting 399 observations
56 unique observations with >     7.00 F2/sig(F2)
399 observations in 1 runs
Run #  start #  end #  total #
    1       1      73      73
Total number of frames 73
Maximum number of 56 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
399 observations in 1 runs
Run #  start #  end #  total #
    1       0      36      37
Total number of frames 37
Number of detector regions 16
Observations within the detector region: min=6 (region #13), max=52 (region #7), average=24.9
211 observations >     7.00 F2/sig(F2)
211 observations in 1 runs
Run #  start #  end #  total #
    1       1      36      36
Total number of frames 36
Observations within the detector region: min=3 (region #1), max=34 (region #10), average=13.2
Removing 'redundancy=1' reflections
Average redundancy: 3.1 (Out of 211 removed 36 = 175, unique = 57)
175 observations in 1 runs
Run #  start #  end #  total #
    1       1      36      36
Total number of frames 36
Observations within the detector region: min=0 (region #3), max=29 (region #6), average=10.9
SCALE3 WARNING: Detector region with no observations found! Reduce the detector grid size or lower the I/sigma threshold
SCALE3 WARNING: Detector area scaling turned off
57 unique data precomputed (should be 57)
57 unique data with 175 observations

Determining an optimal absorption correction model
Not enough coverage in data - absorption correction will not be applied

Combined refinement in use
Rint:    0.18432
There are 36 active scales (one needs to be fixed)
Refinement control: frame scale #14 fixed
Refinement control: frame scale esd restraint = 0.20000
Refinement control: 35 pars with 630 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23734
Using Levenberg-Marquardt:    0.00010
New wR=   0.15328
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16718 with corrections    0.13269
Rint for all data:        0.18432 with corrections    0.15059
0 observations identified as outliers and rejected
Cycle 2
wR=   0.15328
Using Levenberg-Marquardt:    0.00001
New wR=   0.15861
Using Levenberg-Marquardt:    0.00010
New wR=   0.15860
Using Levenberg-Marquardt:    0.00100
New wR=   0.15855
Using Levenberg-Marquardt:    0.01000
New wR=   0.15815
Using Levenberg-Marquardt:    0.10000
New wR=   0.15617
Using Levenberg-Marquardt:    1.00000
New wR=   0.15271
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16718 with corrections    0.11917
Rint for all data:        0.18432 with corrections    0.13738
0 observations identified as outliers and rejected
Cycle 3
wR=   0.15271
Using Levenberg-Marquardt:    0.10000
New wR=   0.15698
Using Levenberg-Marquardt:    1.00000
New wR=   0.15397
Using Levenberg-Marquardt:   10.00000
New wR=   0.15285
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16718 with corrections    0.11853
Rint for all data:        0.18432 with corrections    0.13677
Final wR=   0.15285
Final frame scales: Min=  0.1618 Max=  1.1102
Frame scales outside specified range! Trying one more time with different frame scales initialization
There are 36 active scales (one needs to be fixed)
Refinement control: frame scale #14 fixed
Refinement control: frame scale esd restraint = 0.20000
Refinement control: 35 pars with 630 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.61225
Using Levenberg-Marquardt:    0.00010
New wR=   0.21748
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16718 with corrections    0.15292
Rint for all data:        0.18432 with corrections    0.17056
0 observations identified as outliers and rejected
Cycle 2
wR=   0.21748
Using Levenberg-Marquardt:    0.00001
New wR=   0.15507
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16718 with corrections    0.11908
Rint for all data:        0.18432 with corrections    0.13719
0 observations identified as outliers and rejected
Cycle 3
wR=   0.15507
Using Levenberg-Marquardt:    0.00000
New wR=   0.16520
Using Levenberg-Marquardt:    0.00001
New wR=   0.16520
Using Levenberg-Marquardt:    0.00010
New wR=   0.16519
Using Levenberg-Marquardt:    0.00100
New wR=   0.16515
Using Levenberg-Marquardt:    0.01000
New wR=   0.16479
Using Levenberg-Marquardt:    0.10000
New wR=   0.16263
Using Levenberg-Marquardt:    1.00000
New wR=   0.15756
Using Levenberg-Marquardt:   10.00000
New wR=   0.15537
Using Levenberg-Marquardt:  100.00000
New wR=   0.15510
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16718 with corrections    0.11895
Rint for all data:        0.18432 with corrections    0.13706
Final wR=   0.15510
Final frame scales: Min=  0.2243 Max=  1.3007
2 frames rejected due to unexpectedly low intensity
! SCALE3 WARNING: Absorption correction turned off due to insufficient data coverage - try with lower orders of spherical harmonics
! SCALE3 WARNING: Detector area scaling turned off due to insufficient data coverage - try to reduce grid size
PROFFIT INFO: Inet (after scale3 abspack): min=-42187.9375 max=4612502.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=591.6858 max=41999.6992
PROFFIT INFO: 1 observations on 'bad frames' rejected

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/1 frame:3/74
398 reflections read from tmp file
157 reflections are rejected (78 as outliers, 79 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6+
Number of groups:       0     55     27     11      0      1

Initial Chi^2=   2.48560
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.98272
Current error model SIG(F2)^2 = 266.64*I_RAW + 130.43*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99711
Current error model SIG(F2)^2 = 251.58*I_RAW + 141.67*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99944
Current error model SIG(F2)^2 = 248.68*I_RAW + 144.16*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99990
Current error model SIG(F2)^2 = 248.16*I_RAW + 144.60*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99990
Final error model SIG(F2)^2 = 248.16*I_RAW + 144.60*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4612503-    412986            39       1028482.67          30.76     100.00
    406496-    184538            39        263331.76          14.61     100.00
    183877-    113100            39        142187.09          10.64     100.00
    109068-     70708            39         88375.08           7.37      97.44
     70616-     34990            39         50215.01           5.74      94.87
     33353-     21562            39         28083.73           4.13      84.62
     21204-     10032            39         14677.01           2.56      25.64
      9408-      6016            39          7681.89           1.61       0.00
      6014-      2314            39          4115.12           1.11       0.00
      2298-    -42188            47         -3369.59          -0.20       0.00
------------------------------------------------------------------------------------
   4612503-    -42188           398        159046.37           7.67      59.05
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            39        543703.09          20.27       89.74
      1.87-      1.60            39        300659.02          12.35       74.36
      1.60-      1.34            39        185179.30          10.20       74.36
      1.34-      1.20            39         84260.50           6.06       61.54
      1.20-      1.10            39        172977.85           9.29       76.92
      1.10-      1.02            39        109895.20           7.15       79.49
      1.02-      0.93            39        105059.78           5.00       48.72
      0.93-      0.87            39         38762.98           2.85       38.46
      0.87-      0.82            39         46281.59           2.86       30.77
      0.82-      0.73            47         30128.96           1.88       23.40
------------------------------------------------------------------------------------
      6.41-      0.73           398        159046.37           7.67       59.05
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87            39        543703.09          20.27       89.74
      6.41-      1.60            78        422181.05          16.31       82.05
      6.41-      1.34           117        343180.47          14.27       79.49
      6.41-      1.20           156        278450.48          12.22       75.00
      6.41-      1.10           195        257355.95          11.63       75.38
      6.41-      1.02           234        232779.16          10.89       76.07
      6.41-      0.93           273        214533.53          10.05       72.16
      6.41-      0.87           312        192562.22           9.15       67.95
      6.41-      0.82           351        176308.81           8.45       63.82
      6.41-      0.73           398        159046.37           7.67       59.05
------------------------------------------------------------------------------------
      6.41-      0.73           398        159046.37           7.67       59.05
 
Scale applied to data: s=0.217 (maximum obs:4612502.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.136; Rsigma      0.074:  data 398  -> merged 180
With outlier rejection...
Rint      0.094; Rsigma      0.075:  data 372  -> merged 180
Rejected total: 26, method kkm 26, method Blessing 0

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.849), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727440, 6.424685


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    2.14       14       16     1.79    87.50       25
   2.08 -    1.60       16       16     3.13   100.00       50
   1.55 -    1.29       14       16     3.07    87.50       43
   1.28 -    1.18       16       16     2.81   100.00       45
   1.17 -    1.07       16       16     1.94   100.00       31
   1.06 -    0.97       16       16     2.13   100.00       34
   0.97 -    0.93       16       16     1.63   100.00       26
   0.93 -    0.88       16       16     1.75   100.00       28
   0.88 -    0.84       16       16     1.69   100.00       27
   0.84 -    0.80       19       19     1.74   100.00       33
 ---------------------------------------------------------------
  12.86 -    0.80      159      163     2.15    97.55      342
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:49:39 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.867980   3.863865  12.859282  90.1296  90.1045  89.9364 

     395 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.38


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    195    196    199    199    295    265    267    395


N (int>3sigma) =      0    110    112    124    111    173    151    150    228


Mean intensity =    0.0   34.8   33.2   25.5   19.5   31.2   39.4   38.9   35.6


Mean int/sigma =    0.0    7.4    7.1    6.9    5.6    7.1    7.6    7.6    7.4

Lattice type: P chosen          Volume:       192.19

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.864    3.868   12.859   89.90   89.87   89.94 

Niggli form:     a.a =    14.929      b.b =    14.961      c.c =   165.361
                 b.c =     0.091      a.c =     0.112      a.b =     0.017 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.149    TETRAGONAL P-lattice R(int) = 0.117 [   175] Vol =    192.2
Cell:    3.864   3.868  12.859   89.90   89.87   89.94    Volume:       192.19
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.152  ORTHORHOMBIC C-lattice R(int) = 0.110 [   164] Vol =    384.4
Cell:    5.470   5.464  12.859   90.02   89.83   89.94    Volume:       384.37
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.145  ORTHORHOMBIC P-lattice R(int) = 0.102 [   163] Vol =    192.2
Cell:    3.864   3.868  12.859   89.90   89.87   89.94    Volume:       192.19
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.039    MONOCLINIC C-lattice R(int) = 0.103 [    94] Vol =    192.2
Cell:    5.470   5.464  12.859   90.02   90.17   90.06    Volume:       384.37
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.051    MONOCLINIC C-lattice R(int) = 0.103 [    94] Vol =    192.2
Cell:    5.470   5.464  12.859   89.98   90.17   89.94    Volume:       384.37
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.092    MONOCLINIC P-lattice R(int) = 0.086 [    92] Vol =    192.2
Cell:    3.864   3.868  12.859   90.10   90.13   89.94    Volume:       192.19
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.144    MONOCLINIC P-lattice R(int) = 0.075 [   105] Vol =    192.2
Cell:    3.864  12.859   3.868   89.90   90.06   90.13    Volume:       192.19
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.114    MONOCLINIC P-lattice R(int) = 0.073 [   105] Vol =    192.2
Cell:    3.868   3.864  12.859   90.13   90.10   89.94    Volume:       192.19
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.035 [    38] Vol =    192.2
Cell:    3.864   3.868  12.859   89.90   89.87   89.94    Volume:       192.19
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    196    195    199    199    295    265    267    395


N (int>3sigma) =      0    112    110    124    111    173    151    150    228


Mean intensity =    0.0   33.2   34.8   25.5   19.5   31.2   39.4   38.9   35.6


Mean int/sigma =    0.0    7.1    7.4    6.9    5.6    7.1    7.6    7.6    7.4


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.050 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11     8     4    92    81    79    47
 N I>3s    4     7     0     0    64    51    47    27
 <I>    56.3  46.9   0.5   0.3  31.8  40.0  21.1  37.2
 <I/s>  10.2  10.7   0.7   0.4   8.6   9.4   6.4   7.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.117      173
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.125      212

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.863865   3.867980  12.859282  89.8955  89.8704  89.9364
ZERR    1.00   0.001379   0.001171   0.004744   0.0273   0.0296   0.0266
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  4535851-  239335       59       51       25    2.0    777463.83    25.64    0.066    0.063
   237343-  109068       64       57       25    2.3    160120.93    11.64    0.101    0.098
   107747-   45682       57       53       25    2.1     78420.99     6.96    0.187    0.189
    45241-   20655       62       59       25    2.4     29932.72     3.99    0.234    0.253
    20318-    7696       47       46       25    1.8     12812.63     2.27    0.364    0.382
     7678-    3036       55       55       25    2.2      5432.14     1.34    0.386    0.422
     2862-  -18510       54       51       30    1.7      -177.13     0.12    0.881    1.390
------------------------------------------------------------------------------------------
  4535851-  -18510      398      372      180    2.1    149405.93     7.42    0.094    0.089
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69       61       54       25             2.2    486286.48    18.38    0.046    0.038     0.031
1.67-1.26       82       81       25             3.2    126531.78     7.98    0.124    0.143     0.081
1.24-1.07       65       57       25             2.3    136028.68     7.98    0.147    0.166     0.088
1.07-0.94       55       49       25             2.0    121925.20     6.53    0.093    0.094     0.098
0.94-0.88       45       43       25             1.7     50372.54     3.35    0.280    0.249     0.196
0.88-0.82       42       42       25             1.7     43015.95     2.71    0.407    0.456     0.228
0.82-0.73       48       46       30             1.5     29778.32     1.91    0.181    0.180     0.291
------------------------------------------------------------------------------------------------------
 inf-0.73      398      372      180             2.1    149405.93     7.42    0.094    0.089     0.075
 inf-0.80      368      342      159             2.2    160304.54     7.92    0.093    0.088     0.071
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69       54       27       25   92.6      2.2    486286.48    27.44    0.046    0.018
1.67-1.26       81       27       25   92.6      3.2    126531.78    14.77    0.124    0.051
1.24-1.07       57       25       25  100.0      2.3    136028.68    12.11    0.147    0.053
1.07-0.94       49       25       25  100.0      2.0    121925.20     9.18    0.093    0.066
0.94-0.88       43       25       25  100.0      1.7     50372.54     4.85    0.280    0.131
0.88-0.82       42       25       25  100.0      1.7     43015.95     3.13    0.407    0.439
0.82-0.73       46       56       30   53.6      1.5     29778.32     2.47    0.181    0.207
--------------------------------------------------------------------------------------------
 inf-0.73      372      210      180   85.7      2.1    149405.93    11.48    0.094    0.044
 inf-0.80      342      163      159   97.5      2.2    160304.54    12.30    0.093    0.042
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 19:51:22 2017)
ID: 2156; threads 25; handles 889; mem 412540.00 (803296.00)kB; time: 2d 21h 16m 5s

MEMORY INFO: Memory PF:980.0, Ph:989.0, V:786.0;  
MEMORY INFO: Process info - Handles: 890, Memory: PF:404.7,peak PF: 507.8, WS: 226.4, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 19:51:22 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000054    0.000093    0.000019 )
      -0.061217   -0.141574   -0.029603   (  0.000051    0.000088    0.000018 )
      -0.144765    0.099426   -0.015623   (  0.000034    0.000059    0.000012 )
      3.86872 (    0.00114 )     3.86925 (    0.00141 )    12.88557 (    0.00478 )
     89.93104 (    0.02996 )    89.70881 (    0.02706 )    89.99474 (    0.02657 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
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DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
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DELETE INFO: Deleting rrprof file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
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DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 19:51:23 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000054    0.000093    0.000019 )
      -0.061217   -0.141574   -0.029603   (  0.000051    0.000088    0.000018 )
      -0.144765    0.099426   -0.015623   (  0.000034    0.000059    0.000012 )
   M - matrix:
       0.033627   -0.000037    0.000018   (  0.000016    0.000016    0.000004 )
      -0.000037    0.033699    0.000023   (  0.000016    0.000029    0.000006 )
       0.000018    0.000023    0.003042   (  0.000004    0.000006    0.000002 )
    unit cell:
       3.8687(11)  3.8692(14) 12.886(5)       
      89.93(3)    89.71(3)    89.99(3)  
      V = 192.88(12) 
    unit cell:
       3.8674(3)  3.8674(3) 12.8494(14)       
      90.0       90.0       90.0        
      V = 192.19(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_76.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.rpb
PROFFITPEAK info: 395 peaks in the peak location table
UB fit with 139 obs out of 164 (total:164,skipped:0) (84.76%)
   UB - matrix:
       0.095668    0.057582   -0.043768   (  0.000119    0.000176    0.000053 )
      -0.066570   -0.139174   -0.029715   (  0.000096    0.000142    0.000043 )
      -0.141240    0.104349   -0.015455   (  0.000123    0.000182    0.000055 )
   M - matrix:
       0.033533    0.000035   -0.000026   (  0.000043    0.000038    0.000012 )
       0.000035    0.033574    0.000003   (  0.000038    0.000058    0.000013 )
      -0.000026    0.000003    0.003037   (  0.000012    0.000013    0.000006 )
    unit cell:
       3.873(3)  3.871(3) 12.870(11)       
      90.02(7)  89.85(7)  90.06(7)   
      V = 193.0(3) 
UB fit with 139 obs out of 164 (total:164,skipped:0) (84.76%)
   UB - matrix:
       0.095668    0.057582   -0.043768   (  0.000119    0.000176    0.000053 )
      -0.066570   -0.139174   -0.029715   (  0.000096    0.000142    0.000043 )
      -0.141240    0.104349   -0.015455   (  0.000123    0.000182    0.000055 )
   M - matrix:
       0.033533    0.000035   -0.000026   (  0.000043    0.000038    0.000012 )
       0.000035    0.033574    0.000003   (  0.000038    0.000058    0.000013 )
      -0.000026    0.000003    0.003037   (  0.000012    0.000013    0.000006 )
    unit cell:
       3.873(3)  3.871(3) 12.870(11)       
      90.02(7)  89.85(7)  90.06(7)   
      V = 193.0(3) 
OTKP changes: 76 1 1 1 
OTKP changes: 76 1 1 1 
OTKP changes: 76 1 1 1 
OTKP changes: 76 1 1 1 
OTKP changes: 76 1 1 1 
OTKP changes: 76 1 1 1 
UB fit with 146 obs out of 164 (total:164,skipped:0) (89.02%)
   UB - matrix:
       0.095638    0.057613   -0.043766   (  0.000111    0.000172    0.000053 )
      -0.066600   -0.139158   -0.029682   (  0.000103    0.000159    0.000049 )
      -0.141297    0.104440   -0.015420   (  0.000130    0.000202    0.000062 )
   M - matrix:
       0.033547    0.000021   -0.000030   (  0.000045    0.000040    0.000012 )
       0.000021    0.033592   -0.000002   (  0.000040    0.000064    0.000014 )
      -0.000030   -0.000002    0.003034   (  0.000012    0.000014    0.000006 )
    unit cell:
       3.873(3)  3.870(3) 12.877(11)       
      89.99(7)  89.83(7)  90.04(7)   
      V = 193.0(3) 
OTKP changes: 76 1 1 1 
OTKP changes: 76 1 1 1 
OTKP changes: 76 1 1 1 
   No constraint
   UB - matrix:
       0.095661    0.057524   -0.043737   (  0.000110    0.000170    0.000052 )
      -0.066615   -0.139148   -0.029689   (  0.000102    0.000159    0.000049 )
      -0.141419    0.104561   -0.015446   (  0.000130    0.000201    0.000062 )
   M - matrix:
       0.033588   -0.000015   -0.000022   (  0.000044    0.000040    0.000012 )
      -0.000015    0.033604    0.000000   (  0.000040    0.000064    0.000014 )
      -0.000022    0.000000    0.003033   (  0.000012    0.000014    0.000006 )
   Constraint
   UB - matrix:
       0.095661    0.057524   -0.043737   (  0.000110    0.000170    0.000052 )
      -0.066615   -0.139148   -0.029689   (  0.000102    0.000159    0.000049 )
      -0.141419    0.104561   -0.015446   (  0.000130    0.000201    0.000062 )
   M - matrix:
       0.033622    0.000000    0.000000   (  0.000024    0.000000    0.000000 )
       0.000000    0.033622    0.000000   (  0.000000    0.000024    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000005 )
UB fit with 146 obs out of 164 (total:164,skipped:0) (89.02%)
    unit cell:
       3.870(3)  3.869(3) 12.879(11)       
      90.00(7)  89.88(7)  89.97(7)   
      V = 192.9(3) 
    unit cell:
       3.8705(14)  3.8705(14) 12.875(11)       
      90.0        90.0        90.0       
      V = 192.87(19) 
164 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"
Run 1 Omega scan: (-21.000 - 79.000,100 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 693 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095661    0.057524   -0.043737   (  0.000110    0.000170    0.000052 )
      -0.066615   -0.139148   -0.029689   (  0.000102    0.000159    0.000049 )
      -0.141419    0.104561   -0.015446   (  0.000130    0.000201    0.000062 )
   M - matrix:
       0.033588   -0.000015   -0.000022   (  0.000044    0.000040    0.000012 )
      -0.000015    0.033604    0.000000   (  0.000040    0.000064    0.000014 )
      -0.000022    0.000000    0.003033   (  0.000012    0.000014    0.000006 )
   Constraint
   UB - matrix:
       0.095661    0.057524   -0.043737   (  0.000110    0.000170    0.000052 )
      -0.066615   -0.139148   -0.029689   (  0.000102    0.000159    0.000049 )
      -0.141419    0.104561   -0.015446   (  0.000130    0.000201    0.000062 )
   M - matrix:
       0.033622    0.000000    0.000000   (  0.000024    0.000000    0.000000 )
       0.000000    0.033622    0.000000   (  0.000000    0.000024    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000005 )
UB fit with 146 obs out of 164 (total:164,skipped:0) (89.02%)
    unit cell:
       3.870(3)  3.869(3) 12.879(11)       
      90.00(7)  89.88(7)  89.97(7)   
      V = 192.9(3) 
    unit cell:
       3.8705(14)  3.8705(14) 12.875(11)       
      90.0        90.0        90.0       
      V = 192.87(19) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095661    0.057524   -0.043737   (  0.000110    0.000170    0.000052 )
      -0.066615   -0.139148   -0.029689   (  0.000102    0.000159    0.000049 )
      -0.141419    0.104561   -0.015446   (  0.000130    0.000201    0.000062 )
   M - matrix:
       0.033588   -0.000015   -0.000022   (  0.000044    0.000040    0.000012 )
      -0.000015    0.033604    0.000000   (  0.000040    0.000064    0.000014 )
      -0.000022    0.000000    0.003033   (  0.000012    0.000014    0.000006 )
   Constraint
   UB - matrix:
       0.095661    0.057524   -0.043737   (  0.000110    0.000170    0.000052 )
      -0.066615   -0.139148   -0.029689   (  0.000102    0.000159    0.000049 )
      -0.141419    0.104561   -0.015446   (  0.000130    0.000201    0.000062 )
   M - matrix:
       0.033622    0.000000    0.000000   (  0.000024    0.000000    0.000000 )
       0.000000    0.033622    0.000000   (  0.000000    0.000024    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000005 )
UB fit with 146 obs out of 164 (total:164,skipped:0) (89.02%)
    unit cell:
       3.870(3)  3.869(3) 12.879(11)       
      90.00(7)  89.88(7)  89.97(7)   
      V = 192.9(3) 
    unit cell:
       3.8705(14)  3.8705(14) 12.875(11)       
      90.0        90.0        90.0       
      V = 192.87(19) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.rpb
89 of 255 peaks identified as outliers and rejected
166 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
166 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1.tabbin file
166 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.47  |        17    |    1.123 ( 0.248)   |    0.738 ( 0.057)   |    3.153 ( 0.649)   |
  2.47- 1.85  |        17    |    1.556 ( 0.429)   |    0.762 ( 0.074)   |    3.321 ( 0.629)   |
  1.85- 1.67  |        17    |    1.587 ( 0.566)   |    0.724 ( 0.119)   |    2.349 ( 1.002)   |
  1.67- 1.52  |        17    |    1.608 ( 0.571)   |    0.725 ( 0.148)   |    3.011 ( 1.012)   |
  1.52- 1.34  |        17    |    1.935 ( 0.478)   |    0.803 ( 0.160)   |    3.313 ( 0.859)   |
  1.34- 1.22  |        17    |    1.624 ( 0.459)   |    0.687 ( 0.143)   |    2.943 ( 1.049)   |
  1.22- 1.15  |        17    |    1.738 ( 0.551)   |    0.645 ( 0.108)   |    2.448 ( 0.788)   |
  1.15- 1.06  |        17    |    1.792 ( 0.644)   |    0.674 ( 0.164)   |    2.538 ( 1.022)   |
  1.06- 0.87  |        17    |    2.039 ( 0.608)   |    0.750 ( 0.165)   |    2.679 ( 0.866)   |
  0.86- 0.76  |        13    |    2.117 ( 0.539)   |    0.688 ( 0.102)   |    1.653 ( 0.930)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       166    |    1.702 ( 0.584)   |    0.720 ( 0.137)   |    2.767 ( 1.007)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
   UB - matrix:
       0.095260    0.057175   -0.043835   (  0.000048    0.000069    0.000019 )
      -0.067089   -0.139444   -0.029657   (  0.000042    0.000060    0.000016 )
      -0.141613    0.104751   -0.015422   (  0.000034    0.000049    0.000013 )
   M - matrix:
       0.033630   -0.000032   -0.000002   (  0.000014    0.000013    0.000004 )
      -0.000032    0.033687    0.000014   (  0.000013    0.000021    0.000005 )
      -0.000002    0.000014    0.003039   (  0.000004    0.000005    0.000002 )
    unit cell:
       3.8679(10)  3.8646(11) 12.867(4)       
      90.08(2)    89.99(2)    89.94(2)  
      V = 192.33(10) 
OTKP changes: 165 1 1 1 
OTKP changes: 165 1 1 1 
   No constraint
   UB - matrix:
       0.095266    0.057362   -0.043926   (  0.000044    0.000063    0.000017 )
      -0.067243   -0.139581   -0.029694   (  0.000040    0.000057    0.000015 )
      -0.141824    0.104894   -0.015456   (  0.000031    0.000045    0.000012 )
   M - matrix:
       0.033711   -0.000026    0.000004   (  0.000013    0.000012    0.000003 )
      -0.000026    0.033776    0.000004   (  0.000012    0.000020    0.000004 )
       0.000004    0.000004    0.003050   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095266    0.057362   -0.043926   (  0.000044    0.000063    0.000017 )
      -0.067243   -0.139581   -0.029694   (  0.000040    0.000057    0.000015 )
      -0.141824    0.104894   -0.015456   (  0.000031    0.000045    0.000012 )
   M - matrix:
       0.033710    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033710    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003053   (  0.000000    0.000000    0.000001 )
UB fit with 165 obs out of 166 (total:166,skipped:0) (99.40%)
    unit cell:
       3.8632(9)  3.8595(10) 12.843(4)       
      90.02(2)   90.02(2)    89.96(2)  
      V = 191.49(9) 
    unit cell:
       3.8625(3)  3.8625(3) 12.8351(16)       
      90.0       90.0       90.0        
      V = 191.49(3) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-21.000 - 79.000,100 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 691 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095266    0.057362   -0.043926   (  0.000044    0.000063    0.000017 )
      -0.067243   -0.139581   -0.029694   (  0.000040    0.000057    0.000015 )
      -0.141824    0.104894   -0.015456   (  0.000031    0.000045    0.000012 )
   M - matrix:
       0.033711   -0.000026    0.000004   (  0.000013    0.000012    0.000003 )
      -0.000026    0.033776    0.000004   (  0.000012    0.000020    0.000004 )
       0.000004    0.000004    0.003050   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095266    0.057362   -0.043926   (  0.000044    0.000063    0.000017 )
      -0.067243   -0.139581   -0.029694   (  0.000040    0.000057    0.000015 )
      -0.141824    0.104894   -0.015456   (  0.000031    0.000045    0.000012 )
   M - matrix:
       0.033710    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033710    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003053   (  0.000000    0.000000    0.000001 )
UB fit with 165 obs out of 166 (total:166,skipped:0) (99.40%)
    unit cell:
       3.8632(9)  3.8595(10) 12.843(4)       
      90.02(2)   90.02(2)    89.96(2)  
      V = 191.49(9) 
    unit cell:
       3.8625(3)  3.8625(3) 12.8351(16)       
      90.0       90.0       90.0        
      V = 191.49(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095266    0.057362   -0.043926   (  0.000044    0.000063    0.000017 )
      -0.067243   -0.139581   -0.029694   (  0.000040    0.000057    0.000015 )
      -0.141824    0.104894   -0.015456   (  0.000031    0.000045    0.000012 )
   M - matrix:
       0.033711   -0.000026    0.000004   (  0.000013    0.000012    0.000003 )
      -0.000026    0.033776    0.000004   (  0.000012    0.000020    0.000004 )
       0.000004    0.000004    0.003050   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095266    0.057362   -0.043926   (  0.000044    0.000063    0.000017 )
      -0.067243   -0.139581   -0.029694   (  0.000040    0.000057    0.000015 )
      -0.141824    0.104894   -0.015456   (  0.000031    0.000045    0.000012 )
   M - matrix:
       0.033710    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033710    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003053   (  0.000000    0.000000    0.000001 )
UB fit with 165 obs out of 166 (total:166,skipped:0) (99.40%)
    unit cell:
       3.8632(9)  3.8595(10) 12.843(4)       
      90.02(2)   90.02(2)    89.96(2)  
      V = 191.49(9) 
    unit cell:
       3.8625(3)  3.8625(3) 12.8351(16)       
      90.0       90.0       90.0        
      V = 191.49(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.rpb
93 of 252 peaks identified as outliers and rejected
159 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
159 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1.tabbin file
159 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.46  |        16    |    1.133 ( 0.256)   |    0.738 ( 0.059)   |    3.194 ( 0.435)   |
  2.46- 1.84  |        16    |    1.675 ( 0.376)   |    0.763 ( 0.079)   |    3.332 ( 0.657)   |
  1.84- 1.66  |        16    |    1.454 ( 0.536)   |    0.702 ( 0.129)   |    2.352 ( 0.844)   |
  1.66- 1.60  |        16    |    1.623 ( 0.598)   |    0.712 ( 0.148)   |    2.590 ( 1.140)   |
  1.60- 1.34  |        16    |    1.814 ( 0.403)   |    0.772 ( 0.133)   |    3.209 ( 0.918)   |
  1.34- 1.23  |        16    |    1.599 ( 0.541)   |    0.680 ( 0.141)   |    2.834 ( 1.113)   |
  1.23- 1.17  |        16    |    1.718 ( 0.571)   |    0.687 ( 0.137)   |    2.790 ( 0.916)   |
  1.17- 1.09  |        16    |    1.761 ( 0.569)   |    0.618 ( 0.135)   |    2.591 ( 0.829)   |
  1.07- 0.96  |        16    |    2.069 ( 0.632)   |    0.746 ( 0.162)   |    2.795 ( 0.837)   |
  0.95- 0.81  |        15    |    2.028 ( 0.409)   |    0.716 ( 0.124)   |    1.665 ( 1.011)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.81  |       159    |    1.685 ( 0.564)   |    0.714 ( 0.135)   |    2.742 ( 1.001)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.3  |        16    |    1.437 ( 0.399)   |    0.789 ( 0.097)   |    3.165 ( 0.735)   |
 12.5-16.3  |        16    |    1.720 ( 0.535)   |    0.810 ( 0.088)   |    2.959 ( 1.130)   |
 16.5-22.5  |        16    |    1.877 ( 0.579)   |    0.812 ( 0.088)   |    3.231 ( 0.768)   |
 22.6-25.3  |        16    |    1.773 ( 0.589)   |    0.723 ( 0.112)   |    2.624 ( 0.797)   |
 25.3-28.7  |        16    |    1.778 ( 0.707)   |    0.710 ( 0.086)   |    2.645 ( 0.775)   |
 29.1-33.4  |        16    |    1.872 ( 0.569)   |    0.762 ( 0.138)   |    3.017 ( 0.833)   |
 33.4-35.9  |        16    |    1.718 ( 0.519)   |    0.692 ( 0.126)   |    2.524 ( 0.994)   |
 36.4-38.4  |        16    |    1.422 ( 0.515)   |    0.621 ( 0.107)   |    1.634 ( 0.971)   |
 38.5-43.3  |        16    |    1.923 ( 0.379)   |    0.681 ( 0.109)   |    2.872 ( 1.101)   |
 44.0-47.7  |        15    |    1.311 ( 0.364)   |    0.523 ( 0.091)   |    2.750 ( 0.822)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-47.7  |       159    |    1.685 ( 0.564)   |    0.714 ( 0.135)   |    2.742 ( 1.001)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0009 b=1.03
 e2 dimension: a=-0.0099 b=1.31
 e3 dimension: a=-0.0070 b=1.20

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3449 lp-corr:      2978
Maximum peak integral for reflections I/sig<=    100 - raw:    437908 lp-corr:    246047
Maximum peak integral for reflections I/sig<=  10000 - raw:   1845274 lp-corr:    528572
PROFFITPEAK - Finished at Mon May 08 19:51:40 2017
PROFFITMAIN - Started at Mon May 08 19:51:40 2017
OTKP changes: 158 1 1 1 
Singular = 10,  Cryst. Rot. Z 
Adjusting model LS parameters...
L.-M. par. unrealistic high...
OTKP changes: 158 1 1 1 
OTKP changes: 158 1 1 1 
   No constraint
   UB - matrix:
       0.095141    0.057408   -0.043966   (  0.000045    0.000065    0.000017 )
      -0.067411   -0.139741   -0.029685   (  0.000038    0.000054    0.000015 )
      -0.141989    0.104977   -0.015463   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033757   -0.000024    0.000014   (  0.000013    0.000011    0.000003 )
      -0.000024    0.033843    0.000001   (  0.000011    0.000019    0.000004 )
       0.000014    0.000001    0.003053   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095141    0.057408   -0.043966   (  0.000045    0.000065    0.000017 )
      -0.067411   -0.139741   -0.029685   (  0.000038    0.000054    0.000015 )
      -0.141989    0.104977   -0.015463   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033764    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033764    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003058   (  0.000000    0.000000    0.000001 )
UB fit with 158 obs out of 159 (total:159,skipped:0) (99.37%)
    unit cell:
       3.8606(9)  3.8556(10) 12.836(4)       
      90.01(2)   90.08(2)    89.96(2)  
      V = 191.07(9) 
    unit cell:
       3.8597(2)  3.8597(2) 12.8255(13)       
      90.0       90.0       90.0        
      V = 191.07(2) 

*** 3D integration started - run 1 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Run 1 Omega scan: (-21.000 - 79.000,100 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 744 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095141    0.057408   -0.043966   (  0.000045    0.000065    0.000017 )
      -0.067411   -0.139741   -0.029685   (  0.000038    0.000054    0.000015 )
      -0.141989    0.104977   -0.015463   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033757   -0.000024    0.000014   (  0.000013    0.000011    0.000003 )
      -0.000024    0.033843    0.000001   (  0.000011    0.000019    0.000004 )
       0.000014    0.000001    0.003053   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095141    0.057408   -0.043966   (  0.000045    0.000065    0.000017 )
      -0.067411   -0.139741   -0.029685   (  0.000038    0.000054    0.000015 )
      -0.141989    0.104977   -0.015463   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033764    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033764    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003058   (  0.000000    0.000000    0.000001 )
UB fit with 158 obs out of 159 (total:159,skipped:0) (99.37%)
    unit cell:
       3.8606(9)  3.8556(10) 12.836(4)       
      90.01(2)   90.08(2)    89.96(2)  
      V = 191.07(9) 
    unit cell:
       3.8597(2)  3.8597(2) 12.8255(13)       
      90.0       90.0       90.0        
      V = 191.07(2) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095141    0.057408   -0.043966   (  0.000045    0.000065    0.000017 )
      -0.067411   -0.139741   -0.029685   (  0.000038    0.000054    0.000015 )
      -0.141989    0.104977   -0.015463   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033757   -0.000024    0.000014   (  0.000013    0.000011    0.000003 )
      -0.000024    0.033843    0.000001   (  0.000011    0.000019    0.000004 )
       0.000014    0.000001    0.003053   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095141    0.057408   -0.043966   (  0.000045    0.000065    0.000017 )
      -0.067411   -0.139741   -0.029685   (  0.000038    0.000054    0.000015 )
      -0.141989    0.104977   -0.015463   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033764    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033764    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003058   (  0.000000    0.000000    0.000001 )
UB fit with 158 obs out of 159 (total:159,skipped:0) (99.37%)
    unit cell:
       3.8606(9)  3.8556(10) 12.836(4)       
      90.01(2)   90.08(2)    89.96(2)  
      V = 191.07(9) 
    unit cell:
       3.8597(2)  3.8597(2) 12.8255(13)       
      90.0       90.0       90.0        
      V = 191.07(2) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.095141    0.057408   -0.043966   (  0.000045    0.000065    0.000017 )
      -0.067411   -0.139741   -0.029685   (  0.000038    0.000054    0.000015 )
      -0.141989    0.104977   -0.015463   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033757   -0.000024    0.000014   (  0.000013    0.000011    0.000003 )
      -0.000024    0.033843    0.000001   (  0.000011    0.000019    0.000004 )
       0.000014    0.000001    0.003053   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095141    0.057408   -0.043966   (  0.000045    0.000065    0.000017 )
      -0.067411   -0.139741   -0.029685   (  0.000038    0.000054    0.000015 )
      -0.141989    0.104977   -0.015463   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033764    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033764    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003058   (  0.000000    0.000000    0.000001 )
UB fit with 158 obs out of 159 (total:159,skipped:0) (99.37%)
    unit cell:
       3.8606(9)  3.8556(10) 12.836(4)       
      90.01(2)   90.08(2)    89.96(2)  
      V = 191.07(9) 
    unit cell:
       3.8597(2)  3.8597(2) 12.8255(13)       
      90.0       90.0       90.0        
      V = 191.07(2) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095141    0.057408   -0.043966   (  0.000045    0.000065    0.000017 )
      -0.067411   -0.139741   -0.029685   (  0.000038    0.000054    0.000015 )
      -0.141989    0.104977   -0.015463   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033757   -0.000024    0.000014   (  0.000013    0.000011    0.000003 )
      -0.000024    0.033843    0.000001   (  0.000011    0.000019    0.000004 )
       0.000014    0.000001    0.003053   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095141    0.057408   -0.043966   (  0.000045    0.000065    0.000017 )
      -0.067411   -0.139741   -0.029685   (  0.000038    0.000054    0.000015 )
      -0.141989    0.104977   -0.015463   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033764    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033764    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003058   (  0.000000    0.000000    0.000001 )
UB fit with 158 obs out of 159 (total:159,skipped:0) (99.37%)
    unit cell:
       3.8606(9)  3.8556(10) 12.836(4)       
      90.01(2)   90.08(2)    89.96(2)  
      V = 191.07(9) 
    unit cell:
       3.8597(2)  3.8597(2) 12.8255(13)       
      90.0       90.0       90.0        
      V = 191.07(2) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
535 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 19:51:46 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 79.000,100 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
PROFFIT INFO: signal sum: min=-1055.0000 max=1547495.0000
PROFFIT INFO: signal sum lp corr: min=-701.3349 max=422609.7527
PROFFIT INFO: background sum: min=-230.0000 max=62363.0000
PROFFIT INFO: background sum sig2: min=3577.0000 max=17131.0000
PROFFIT INFO: num of signal pixels: min=477 max=2303
PROFFIT INFO: Inet: min=-8416.0195 max=5071317.5000
PROFFIT INFO: sig(Inet): min=680.1433 max=27794.5391
PROFFIT INFO: Inet/sig(Inet): min=-1.61 max=182.46
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       37      89     139     174     200     260     347     448     505     530     535
Percent      6.9    16.6    26.0    32.5    37.4    48.6    64.9    83.7    94.4    99.1   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          535    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          535    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   5071318-    466388            53       1091394.27          72.64     100.00
    449018-    214666            53        301751.09          38.44     100.00
    195941-    112758            53        146811.80          23.87     100.00
    111848-     72030            53         91467.91          16.71     100.00
     71627-     37780            53         51750.86          11.44     100.00
     37733-     22279            53         30157.15           7.23      94.34
     22267-     10746            53         15817.10           4.20      56.60
     10700-      6068            53          8219.08           2.18      22.64
      6063-      2092            53          3956.27           1.20       7.55
      2069-     -8416            58         -1465.19          -0.15       0.00
------------------------------------------------------------------------------------
   5071318-     -8416           535        172346.30          17.61      67.48
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            53        572159.68          48.65       90.57
      1.87-      1.60            53        236698.02          27.32       90.57
      1.60-      1.34            53        269288.36          25.20       83.02
      1.33-      1.21            53        120845.47          16.34       81.13
      1.21-      1.10            53        177503.04          20.44       75.47
      1.10-      1.01            53        129896.99          15.45       86.79
      1.01-      0.93            53         86551.96           9.15       56.60
      0.93-      0.87            53         51143.99           6.03       45.28
      0.87-      0.81            53         72591.02           6.55       45.28
      0.81-      0.72            58         21057.07           2.41       24.14
------------------------------------------------------------------------------------
      6.40-      0.72           535        172346.30          17.61       67.48
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:51:46 2017
Sorting 535 observations
85 unique observations with >     7.00 F2/sig(F2)
535 observations in 1 runs
Run #  start #  end #  total #
    1       1      98      98
Total number of frames 98
Maximum number of 85 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
535 observations in 1 runs
Run #  start #  end #  total #
    1       0      49      50
Total number of frames 50
Number of detector regions 16
Observations within the detector region: min=9 (region #1), max=70 (region #7), average=33.4
289 observations >     7.00 F2/sig(F2)
289 observations in 1 runs
Run #  start #  end #  total #
    1       1      49      49
Total number of frames 49
Observations within the detector region: min=4 (region #1), max=41 (region #6), average=18.1
Removing 'redundancy=1' reflections
Average redundancy: 3.0 (Out of 289 removed 40 = 249, unique = 82)
249 observations in 1 runs
Run #  start #  end #  total #
    1       1      49      49
Total number of frames 49
Observations within the detector region: min=4 (region #1), max=37 (region #6), average=15.6
82 unique data precomputed (should be 82)
82 unique data with 249 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.0 (Out of 249 removed 0 = 249, unique = 82)
82 unique data precomputed (should be 82)
82 unique data with 249 observations
RMS deviation of equivalent data = 0.22579
Rint = 0.16660
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.16111,  wR=   0.27837
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.15983,  wR=   0.20626,  Acormin=0.219,  Acormax=0.768, Acor_av=0.396
 F test:    Probability=0.000, F=     0.985
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.14066,  wR=   0.19280,  Acormin=0.184,  Acormax=0.769, Acor_av=0.413
 F test:    Probability=0.920, F=     1.249
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13108,  wR=   0.17995,  Acormin=0.204,  Acormax=0.629, Acor_av=0.350
 F test:    Probability=0.979, F=     1.383
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.11731,  wR=   0.16884,  Acormin=0.194,  Acormax=0.738, Acor_av=0.386
 F test:    Probability=0.999, F=     1.693
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.10643,  wR=   0.15877,  Acormin=0.205,  Acormax=0.769, Acor_av=0.407
 F test:    Probability=1.000, F=     1.960
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.10337,  wR=   0.16018,  Acormin=0.191,  Acormax=0.956, Acor_av=0.412
 F test:    Probability=1.000, F=     2.034
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.10203,  wR=   0.15546,  Acormin=0.210,  Acormax=1.019, Acor_av=0.433
 F test:    Probability=1.000, F=     2.043
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.09858,  wR=   0.14399,  Acormin=0.211,  Acormax=1.154, Acor_av=0.460
 F test:    Probability=1.000, F=     2.076
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.08471,  wR=   0.12543,  Acormin=0.171,  Acormax=1.495, Acor_av=0.508
 F test:    Probability=1.000, F=     2.571
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.08066,  wR=   0.12795,  Acormin=0.221,  Acormax=1.366, Acor_av=0.514
 F test:    Probability=1.000, F=     2.932
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.08169,  wR=   0.12728,  Acormin=0.235,  Acormax=1.389, Acor_av=0.517
 F test:    Probability=1.000, F=     2.789
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.07704,  wR=   0.11876,  Acormin=0.215,  Acormax=1.572, Acor_av=0.539
 F test:    Probability=1.000, F=     2.950
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.07503,  wR=   0.11501,  Acormin=0.224,  Acormax=1.471, Acor_av=0.555
 F test:    Probability=1.000, F=     2.805
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.05897,  wR=   0.09374,  Acormin=0.255,  Acormax=1.956, Acor_av=0.615
 F test:    Probability=1.000, F=     3.867

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.17804
There are 49 active scales (one needs to be fixed)
Refinement control: frame scale #14 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.01267
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 77 pars with 3003 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22579
Using Levenberg-Marquardt:    0.00010
New wR=   0.15627
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16660 with corrections    0.11093
Rint for all data:        0.17804 with corrections    0.12439
0 observations identified as outliers and rejected
Cycle 2
wR=   0.15627
Using Levenberg-Marquardt:    0.00001
New wR=   0.14172
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16660 with corrections    0.10833
Rint for all data:        0.17804 with corrections    0.12305
0 observations identified as outliers and rejected
Cycle 3
wR=   0.14172
Using Levenberg-Marquardt:    0.00000
New wR=   0.13596
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16660 with corrections    0.10807
Rint for all data:        0.17804 with corrections    0.12283
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13596
Using Levenberg-Marquardt:    0.00000
New wR=   0.13565
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16660 with corrections    0.11043
Rint for all data:        0.17804 with corrections    0.12512
0 observations identified as outliers and rejected
Cycle 5
wR=   0.13565
Using Levenberg-Marquardt:    0.00000
New wR=   0.13372
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16660 with corrections    0.10962
Rint for all data:        0.17804 with corrections    0.12429
0 observations identified as outliers and rejected
Final wR=   0.13372
Final frame scales: Min=  0.5763 Max=  1.1343
Final detector scales: Min=  0.8989 Max=  1.0165
Final absorption correction factors: Amin=  0.3368 Amax=  1.9079
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-21739.0137 max=3655947.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=509.4161 max=26532.6055

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/1 frame:2/99
535 reflections read from tmp file
205 reflections are rejected (90 as outliers, 115 as groups of 1 refl)

Redundancy:             1      2      3      4      5+
Number of groups:       0     75     26     18      6

Initial Chi^2=   2.92198
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.86761
Current error model SIG(F2)^2 = 442.12*I_RAW +  45.25*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97790
Current error model SIG(F2)^2 = 352.84*I_RAW +  69.05*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.98571
Current error model SIG(F2)^2 = 319.47*I_RAW +  95.35*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99153
Current error model SIG(F2)^2 = 296.05*I_RAW + 116.53*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99520
Current error model SIG(F2)^2 = 280.89*I_RAW + 131.79*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99733
Current error model SIG(F2)^2 = 271.58*I_RAW + 141.87*I_BACK+(0.00000*<F2>)^2
Cycle 7, Chi^2=   0.99852
Current error model SIG(F2)^2 = 266.05*I_RAW + 148.16*I_BACK+(0.00000*<F2>)^2
Cycle 8, Chi^2=   0.99917
Current error model SIG(F2)^2 = 262.84*I_RAW + 151.92*I_BACK+(0.00000*<F2>)^2
Cycle 9, Chi^2=   0.99953
Current error model SIG(F2)^2 = 260.98*I_RAW + 154.13*I_BACK+(0.00000*<F2>)^2
Cycle 10, Chi^2=   0.99974
Current error model SIG(F2)^2 = 259.93*I_RAW + 155.41*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99974
Final error model SIG(F2)^2 = 259.93*I_RAW + 155.41*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3655948-    400545            53        880220.29          29.64     100.00
    399735-    176826            53        276386.91          15.30     100.00
    174472-    109279            53        137252.87           9.78     100.00
    107250-     65567            53         86905.91           8.02     100.00
     65122-     36029            53         49462.34           5.22      92.45
     35673-     22341            53         29110.95           4.00      62.26
     22048-     10141            53         15682.01           2.63      39.62
     10088-      5508            53          7605.16           1.58       1.89
      5503-      2201            53          3734.06           1.04       0.00
      2006-    -21739            58         -2292.45          -0.21       0.00
------------------------------------------------------------------------------------
   3655948-    -21739           535        146998.40           7.63      59.07
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            53        435899.97          20.17       88.68
      1.87-      1.60            53        210301.01          11.54       73.58
      1.60-      1.34            53        218149.36          10.68       75.47
      1.33-      1.21            53        102274.76           7.10       69.81
      1.21-      1.10            53        157167.45           8.75       69.81
      1.10-      1.01            53        120121.83           6.80       79.25
      1.01-      0.93            53         82173.70           4.20       49.06
      0.93-      0.87            53         56808.63           2.99       37.74
      0.87-      0.81            53         74141.40           3.16       32.08
      0.81-      0.72            58         24502.13           1.45       18.97
------------------------------------------------------------------------------------
      6.40-      0.72           535        146998.40           7.63       59.07
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            53        435899.97          20.17       88.68
      6.40-      1.60           106        323100.49          15.86       81.13
      6.40-      1.34           159        288116.78          14.13       79.25
      6.40-      1.21           212        241656.28          12.37       76.89
      6.40-      1.10           265        224758.51          11.65       75.47
      6.40-      1.01           318        207319.06          10.84       76.10
      6.40-      0.93           371        189441.15           9.89       72.24
      6.40-      0.87           424        172862.09           9.03       67.92
      6.40-      0.81           477        161893.12           8.38       63.94
      6.40-      0.72           535        146998.40           7.63       59.07
------------------------------------------------------------------------------------
      6.40-      0.72           535        146998.40           7.63       59.07
 
Scale applied to data: s=0.274 (maximum obs:3655947.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.125; Rsigma      0.080:  data 535  -> merged 252
With outlier rejection...
Rint      0.098; Rsigma      0.081:  data 507  -> merged 252
Rejected total: 28, method kkm 28, method Blessing 0

Completeness
direct cell (a, b, c) = (3.860, 3.860, 12.826), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.726000, 6.412767


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.84 -    1.87       20       21     2.60    95.24       52
   1.85 -    1.43       21       21     3.57   100.00       75
   1.43 -    1.23       21       21     2.71   100.00       57
   1.23 -    1.14       21       21     2.52   100.00       53
   1.12 -    1.04       21       21     2.05   100.00       43
   1.04 -    0.96       21       21     1.95   100.00       41
   0.96 -    0.92       21       21     1.76   100.00       37
   0.91 -    0.88       21       21     1.57   100.00       33
   0.88 -    0.85       21       21     1.43   100.00       30
   0.84 -    0.80       27       27     1.52   100.00       41
 ---------------------------------------------------------------
  12.84 -    0.80      215      216     2.15    99.54      462
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:51:46 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.860557   3.855609  12.836359  90.0050  90.0773  89.9599 

     506 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.26


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    252    256    254    252    381    339    339    506


N (int>3sigma) =      0    144    149    159    130    226    186    189    289


Mean intensity =    0.0   39.9   36.6   30.2   18.6   35.6   39.1   37.7   36.8


Mean int/sigma =    0.0    7.7    7.2    7.2    5.0    7.4    7.4    7.2    7.3

Lattice type: P chosen          Volume:       191.07

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.856    3.861   12.836   89.92   89.99   89.96 

Niggli form:     a.a =    14.866      b.b =    14.904      c.c =   164.772
                 b.c =     0.067      a.c =     0.004      a.b =     0.010 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.078    TETRAGONAL P-lattice R(int) = 0.110 [   254] Vol =    191.1
Cell:    3.856   3.861  12.836   89.92   89.99   89.96    Volume:       191.07
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.080  ORTHORHOMBIC C-lattice R(int) = 0.082 [   233] Vol =    382.1
Cell:    5.458   5.454  12.836   89.95   89.94   89.93    Volume:       382.13
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.068  ORTHORHOMBIC P-lattice R(int) = 0.109 [   242] Vol =    191.1
Cell:    3.856   3.861  12.836   89.92   89.99   89.96    Volume:       191.07
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.073    MONOCLINIC C-lattice R(int) = 0.070 [   148] Vol =    191.1
Cell:    5.458   5.454  12.836   89.95   90.06   90.07    Volume:       382.13
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.076    MONOCLINIC C-lattice R(int) = 0.070 [   148] Vol =    191.1
Cell:    5.458   5.454  12.836   90.05   90.06   89.93    Volume:       382.13
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.068    MONOCLINIC P-lattice R(int) = 0.076 [   144] Vol =    191.1
Cell:    3.856   3.861  12.836   90.08   90.00   89.96    Volume:       191.07
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.067    MONOCLINIC P-lattice R(int) = 0.063 [   141] Vol =    191.1
Cell:    3.856  12.836   3.861   89.92   90.04   90.00    Volume:       191.07
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.011    MONOCLINIC P-lattice R(int) = 0.102 [   165] Vol =    191.1
Cell:    3.861   3.856  12.836   90.00   90.08   89.96    Volume:       191.07
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.041 [    61] Vol =    191.1
Cell:    3.856   3.861  12.836   89.92   89.99   89.96    Volume:       191.07
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    256    252    254    252    381    339    339    506


N (int>3sigma) =      0    149    144    159    130    226    186    189    289


Mean intensity =    0.0   36.6   39.9   30.2   18.6   35.6   39.1   37.7   36.8


Mean int/sigma =    0.0    7.2    7.7    7.2    5.0    7.4    7.4    7.2    7.3


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.026 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    12     4    95    88    89    53
 N I>3s    4     7     0     0    65    54    51    27
 <I>    64.1  55.1   0.6   0.5  37.6  48.5  23.1  34.3
 <I/s>  10.2  10.7   0.7   0.6   9.6  10.5   6.4   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.110      250
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.114      308

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.855609   3.860557  12.836359  89.9227  89.9950  89.9599
ZERR    1.00   0.000964   0.000897   0.003703   0.0211   0.0219   0.0195
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3627088-  348943       66       60       25    2.4    777439.59    27.69    0.069    0.070
   340352-  138729       58       51       25    2.0    221750.02    12.91    0.101    0.111
   137497-   98082       63       55       25    2.2    114278.53     9.20    0.148    0.169
    94841-   50601       53       50       25    2.0     68349.41     6.84    0.134    0.147
    49274-   30674       52       51       25    2.0     38280.32     4.36    0.262    0.292
    29964-   18168       45       45       25    1.8     23475.61     3.16    0.285    0.319
    17943-    9334       51       49       25    2.0     12735.48     2.24    0.347    0.436
     8561-    4876       51       51       25    2.0      6308.80     1.50    0.321    0.371
     4815-    1351       49       49       25    2.0      3181.49     0.78    0.641    0.843
     1165-  -21739       47       46       27    1.7     -1872.79    -0.22    0.789    1.522
------------------------------------------------------------------------------------------
  3627088-  -21739      535      507      252    2.0    141385.89     7.39    0.098    0.107
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.73       74       67       25             2.7    378084.27    18.10    0.044    0.038     0.030
1.71-1.34       89       85       25             3.4    196711.91    10.21    0.088    0.085     0.058
1.33-1.17       74       66       25             2.6     83272.35     6.39    0.120    0.123     0.112
1.17-1.06       59       56       25             2.2    167698.37     8.80    0.125    0.154     0.081
1.06-0.96       50       48       25             1.9    117356.50     5.76    0.201    0.209     0.111
0.96-0.91       46       44       26             1.7     55169.17     3.45    0.223    0.226     0.192
0.91-0.86       41       40       26             1.5     81752.30     3.41    0.226    0.225     0.159
0.86-0.82       38       38       25             1.5     44625.26     2.25    0.263    0.268     0.260
0.82-0.77       36       35       25             1.4     23782.06     1.62    0.116    0.117     0.347
0.77-0.73       28       28       25             1.1     31593.82     1.59    1.000    1.927     0.340
------------------------------------------------------------------------------------------------------
 inf-0.73      535      507      252             2.0    141385.89     7.39    0.098    0.107     0.081
 inf-0.80      491      463      215             2.2    151968.47     7.93    0.098    0.106     0.076
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.73       67       26       25   96.2      2.7    378084.27    32.31    0.044    0.017
1.71-1.34       85       25       25  100.0      3.4    196711.91    18.03    0.088    0.035
1.33-1.17       66       25       25  100.0      2.6     83272.35     9.91    0.120    0.068
1.17-1.06       56       25       25  100.0      2.2    167698.37    14.32    0.125    0.056
1.06-0.96       48       25       25  100.0      1.9    117356.50     7.75    0.201    0.083
0.96-0.91       44       26       26  100.0      1.7     55169.17     4.63    0.223    0.147
0.91-0.86       40       26       26  100.0      1.5     81752.30     4.20    0.226    0.147
0.86-0.82       38       25       25  100.0      1.5     44625.26     2.82    0.263    0.185
0.82-0.77       35       35       25   71.4      1.4     23782.06     2.04    0.116    0.234
0.77-0.73       28       51       25   49.0      1.1     31593.82     1.63    1.000    2.353
--------------------------------------------------------------------------------------------
 inf-0.73      507      290      252   86.9      2.0    141385.89    12.07    0.098    0.053
 inf-0.80      463      216      215   99.5      2.2    151968.47    13.05    0.098    0.052
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095141    0.057408   -0.043966   (  0.000045    0.000065    0.000017 )
      -0.067411   -0.139741   -0.029685   (  0.000038    0.000054    0.000015 )
      -0.141989    0.104977   -0.015463   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033757   -0.000024    0.000014   (  0.000013    0.000011    0.000003 )
      -0.000024    0.033843    0.000001   (  0.000011    0.000019    0.000004 )
       0.000014    0.000001    0.003053   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095141    0.057408   -0.043966   (  0.000045    0.000065    0.000017 )
      -0.067411   -0.139741   -0.029685   (  0.000038    0.000054    0.000015 )
      -0.141989    0.104977   -0.015463   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033764    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033764    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003058   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8606(9)  3.8556(10) 12.836(4)       
      90.01(2)   90.08(2)    89.96(2)  
      V = 191.07(9) 
    unit cell:
       3.8597(2)  3.8597(2) 12.8255(13)       
      90.0       90.0       90.0        
      V = 191.07(2) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 79.000,100 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
PROFFIT INFO: signal sum: min=-1055.0000 max=1547495.0000
PROFFIT INFO: signal sum lp corr: min=-701.3349 max=422609.7527
PROFFIT INFO: background sum: min=-230.0000 max=62363.0000
PROFFIT INFO: background sum sig2: min=3577.0000 max=17131.0000
PROFFIT INFO: num of signal pixels: min=477 max=2303
PROFFIT INFO: Inet: min=-8416.0195 max=5071317.5000
PROFFIT INFO: sig(Inet): min=680.1433 max=27794.5391
PROFFIT INFO: Inet/sig(Inet): min=-1.61 max=182.46
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       74     178     278     348     400     520     694     896    1010    1060    1070
Percent      6.9    16.6    26.0    32.5    37.4    48.6    64.9    83.7    94.4    99.1   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          535    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          535    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   5071318-    466388            53       1091394.27          72.64     100.00
    449018-    214666            53        301751.09          38.44     100.00
    195941-    112758            53        146811.80          23.87     100.00
    111848-     72030            53         91467.91          16.71     100.00
     71627-     37780            53         51750.86          11.44     100.00
     37733-     22279            53         30157.15           7.23      94.34
     22267-     10746            53         15817.10           4.20      56.60
     10700-      6068            53          8219.08           2.18      22.64
      6063-      2092            53          3956.27           1.20       7.55
      2069-     -8416            58         -1465.19          -0.15       0.00
------------------------------------------------------------------------------------
   5071318-     -8416           535        172346.30          17.61      67.48
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            53        572159.68          48.65       90.57
      1.87-      1.60            53        236698.02          27.32       90.57
      1.60-      1.34            53        269288.36          25.20       83.02
      1.33-      1.21            53        120845.47          16.34       81.13
      1.21-      1.10            53        177503.04          20.44       75.47
      1.10-      1.01            53        129896.99          15.45       86.79
      1.01-      0.93            53         86551.96           9.15       56.60
      0.93-      0.87            53         51143.99           6.03       45.28
      0.87-      0.81            53         72591.02           6.55       45.28
      0.81-      0.72            58         21057.07           2.41       24.14
------------------------------------------------------------------------------------
      6.40-      0.72           535        172346.30          17.61       67.48
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:51:47 2017
Sorting 535 observations
70 unique observations with >     7.00 F2/sig(F2)
535 observations in 1 runs
Run #  start #  end #  total #
    1       1      98      98
Total number of frames 98
Maximum number of 70 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
535 observations in 1 runs
Run #  start #  end #  total #
    1       0      49      50
Total number of frames 50
Number of detector regions 16
Observations within the detector region: min=9 (region #1), max=70 (region #7), average=33.4
289 observations >     7.00 F2/sig(F2)
289 observations in 1 runs
Run #  start #  end #  total #
    1       1      49      49
Total number of frames 49
Observations within the detector region: min=4 (region #1), max=41 (region #6), average=18.1
Removing 'redundancy=1' reflections
Average redundancy: 3.6 (Out of 289 removed 22 = 267, unique = 74)
267 observations in 1 runs
Run #  start #  end #  total #
    1       1      49      49
Total number of frames 49
Observations within the detector region: min=4 (region #1), max=39 (region #6), average=16.7
74 unique data precomputed (should be 74)
74 unique data with 267 observations

Determining an optimal absorption correction model
Not enough coverage in data - absorption correction will not be applied

Combined refinement in use
Rint:    0.17927
There are 49 active scales (one needs to be fixed)
Refinement control: frame scale #14 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.01224
Refinement control: 72 pars with 2628 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22960
Using Levenberg-Marquardt:    0.00010
New wR=   0.16377
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16568 with corrections    0.11753
Rint for all data:        0.17927 with corrections    0.14855
0 observations identified as outliers and rejected
Cycle 2
wR=   0.16377
Using Levenberg-Marquardt:    0.00001
New wR=   0.16600
Using Levenberg-Marquardt:    0.00010
New wR=   0.16599
Using Levenberg-Marquardt:    0.00100
New wR=   0.16588
Using Levenberg-Marquardt:    0.01000
New wR=   0.16508
Using Levenberg-Marquardt:    0.10000
New wR=   0.16357
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16568 with corrections    0.11882
Rint for all data:        0.17927 with corrections    0.14895
0 observations identified as outliers and rejected
Cycle 3
wR=   0.16357
Using Levenberg-Marquardt:    0.01000
New wR=   0.16379
Using Levenberg-Marquardt:    0.10000
New wR=   0.16291
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16568 with corrections    0.11859
Rint for all data:        0.17927 with corrections    0.14974
0 observations identified as outliers and rejected
Cycle 4
wR=   0.16291
Using Levenberg-Marquardt:    0.01000
New wR=   0.16343
Using Levenberg-Marquardt:    0.10000
New wR=   0.16271
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16568 with corrections    0.11880
Rint for all data:        0.17927 with corrections    0.15021
0 observations identified as outliers and rejected
Cycle 5
wR=   0.16271
Using Levenberg-Marquardt:    0.01000
New wR=   0.16318
Using Levenberg-Marquardt:    0.10000
New wR=   0.16264
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16568 with corrections    0.11891
Rint for all data:        0.17927 with corrections    0.15057
Final wR=   0.16264
Final frame scales: Min=  0.4635 Max=  1.2130
Final detector scales: Min=  0.9408 Max=  1.2193
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
2 frames rejected due to unexpectedly low intensity
! SCALE3 WARNING: Absorption correction turned off due to insufficient data coverage - try with lower orders of spherical harmonics
PROFFIT INFO: Inet (after scale3 abspack): min=-17059.0957 max=4529769.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=606.7583 max=29531.8457
PROFFIT INFO: 1 observations on 'bad frames' rejected

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/1 frame:3/99
534 reflections read from tmp file
160 reflections are rejected (107 as outliers, 53 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9+
Number of groups:       0     64     26     24     10      1      1      0      1

Initial Chi^2=   2.27720
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.91256
Current error model SIG(F2)^2 = 299.21*I_RAW +  67.98*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98747
Current error model SIG(F2)^2 = 253.76*I_RAW +  82.62*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99327
Current error model SIG(F2)^2 = 237.05*I_RAW +  97.33*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99656
Current error model SIG(F2)^2 = 226.88*I_RAW + 107.28*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99826
Current error model SIG(F2)^2 = 221.05*I_RAW + 113.40*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99911
Current error model SIG(F2)^2 = 217.83*I_RAW + 116.95*I_BACK+(0.00000*<F2>)^2
Cycle 7, Chi^2=   0.99954
Current error model SIG(F2)^2 = 216.08*I_RAW + 118.92*I_BACK+(0.00000*<F2>)^2
Cycle 8, Chi^2=   0.99976
Current error model SIG(F2)^2 = 215.14*I_RAW + 119.99*I_BACK+(0.00000*<F2>)^2
Cycle 9, Chi^2=   0.99987
Current error model SIG(F2)^2 = 214.64*I_RAW + 120.57*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99987
Final error model SIG(F2)^2 = 214.64*I_RAW + 120.57*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4529769-    460344            53       1026952.09          33.06     100.00
    455375-    197999            53        294277.11          16.89     100.00
    195358-    110854            53        143889.98          11.29     100.00
    110571-     69576            53         87681.43           8.04     100.00
     67697-     38012            53         51245.69           5.89     100.00
     37843-     22382            53         29782.42           4.26      83.02
     22313-     10054            53         15918.05           2.87      33.96
      9887-      5790            53          7623.49           1.72       1.89
      5772-      2141            53          3856.65           1.13       1.89
      2059-    -17059            57         -1864.08          -0.23       0.00
------------------------------------------------------------------------------------
   4529769-    -17059           534        164679.35           8.43      61.61
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            53        524449.41          22.21       90.57
      1.87-      1.60            53        240772.04          12.71       77.36
      1.60-      1.34            53        257812.00          11.77       77.36
      1.33-      1.21            53        115486.45           7.84       73.58
      1.21-      1.10            53        169042.80           9.65       69.81
      1.10-      1.01            53        122390.87           7.50       79.25
      1.01-      0.93            53         83506.41           4.64       50.94
      0.93-      0.87            53         52419.70           3.34       43.40
      0.87-      0.81            53         71919.90           3.53       35.85
      0.81-      0.72            57         19919.23           1.59       21.05
------------------------------------------------------------------------------------
      6.40-      0.72           534        164679.35           8.43       61.61
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            53        524449.41          22.21       90.57
      6.40-      1.60           106        382610.72          17.46       83.96
      6.40-      1.34           159        341011.15          15.57       81.76
      6.40-      1.21           212        284629.97          13.63       79.72
      6.40-      1.10           265        261512.54          12.84       77.74
      6.40-      1.01           318        238325.59          11.95       77.99
      6.40-      0.93           371        216208.57          10.90       74.12
      6.40-      0.87           424        195734.96           9.96       70.28
      6.40-      0.81           477        181977.73           9.24       66.46
      6.40-      0.72           534        164679.35           8.43       61.61
------------------------------------------------------------------------------------
      6.40-      0.72           534        164679.35           8.43       61.61
 
Scale applied to data: s=0.221 (maximum obs:4529769.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.150; Rsigma      0.067:  data 534  -> merged 191
With outlier rejection...
Rint      0.103; Rsigma      0.068:  data 495  -> merged 191
Rejected total: 39, method kkm 38, method Blessing 1

Completeness
direct cell (a, b, c) = (3.860, 3.860, 12.826), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.726000, 6.412767


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.84 -    2.14       15       16     2.53    93.75       38
   2.08 -    1.60       16       16     3.94   100.00       63
   1.54 -    1.29       16       16     3.75   100.00       60
   1.28 -    1.17       16       16     3.88   100.00       62
   1.17 -    1.07       16       16     2.75   100.00       44
   1.06 -    0.97       16       16     2.50   100.00       40
   0.97 -    0.92       16       16     2.50   100.00       40
   0.92 -    0.88       16       16     2.00   100.00       32
   0.88 -    0.84       16       16     2.19   100.00       35
   0.84 -    0.80       17       17     2.18   100.00       37
 ---------------------------------------------------------------
  12.84 -    0.80      160      161     2.82    99.38      451
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:51:46 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.860557   3.855609  12.836359  90.0050  90.0773  89.9599 

     506 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.26


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    252    256    254    252    381    339    339    506


N (int>3sigma) =      0    144    149    159    130    226    186    189    289


Mean intensity =    0.0   39.9   36.6   30.2   18.6   35.6   39.1   37.7   36.8


Mean int/sigma =    0.0    7.7    7.2    7.2    5.0    7.4    7.4    7.2    7.3

Lattice type: P chosen          Volume:       191.07

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.856    3.861   12.836   89.92   89.99   89.96 

Niggli form:     a.a =    14.866      b.b =    14.904      c.c =   164.772
                 b.c =     0.067      a.c =     0.004      a.b =     0.010 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.078    TETRAGONAL P-lattice R(int) = 0.110 [   254] Vol =    191.1
Cell:    3.856   3.861  12.836   89.92   89.99   89.96    Volume:       191.07
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.080  ORTHORHOMBIC C-lattice R(int) = 0.082 [   233] Vol =    382.1
Cell:    5.458   5.454  12.836   89.95   89.94   89.93    Volume:       382.13
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.068  ORTHORHOMBIC P-lattice R(int) = 0.109 [   242] Vol =    191.1
Cell:    3.856   3.861  12.836   89.92   89.99   89.96    Volume:       191.07
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.073    MONOCLINIC C-lattice R(int) = 0.070 [   148] Vol =    191.1
Cell:    5.458   5.454  12.836   89.95   90.06   90.07    Volume:       382.13
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.076    MONOCLINIC C-lattice R(int) = 0.070 [   148] Vol =    191.1
Cell:    5.458   5.454  12.836   90.05   90.06   89.93    Volume:       382.13
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.068    MONOCLINIC P-lattice R(int) = 0.076 [   144] Vol =    191.1
Cell:    3.856   3.861  12.836   90.08   90.00   89.96    Volume:       191.07
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.067    MONOCLINIC P-lattice R(int) = 0.063 [   141] Vol =    191.1
Cell:    3.856  12.836   3.861   89.92   90.04   90.00    Volume:       191.07
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.011    MONOCLINIC P-lattice R(int) = 0.102 [   165] Vol =    191.1
Cell:    3.861   3.856  12.836   90.00   90.08   89.96    Volume:       191.07
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.041 [    61] Vol =    191.1
Cell:    3.856   3.861  12.836   89.92   89.99   89.96    Volume:       191.07
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    256    252    254    252    381    339    339    506


N (int>3sigma) =      0    149    144    159    130    226    186    189    289


Mean intensity =    0.0   36.6   39.9   30.2   18.6   35.6   39.1   37.7   36.8


Mean int/sigma =    0.0    7.2    7.7    7.2    5.0    7.4    7.4    7.2    7.3


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.026 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    12     4    95    88    89    53
 N I>3s    4     7     0     0    65    54    51    27
 <I>    64.1  55.1   0.6   0.5  37.6  48.5  23.1  34.3
 <I/s>  10.2  10.7   0.7   0.6   9.6  10.5   6.4   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.110      250
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.114      308

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.855609   3.860557  12.836359  89.9227  89.9950  89.9599
ZERR    1.00   0.000964   0.000897   0.003703   0.0211   0.0219   0.0195
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  4336937-  264759       87       73       27    2.7    781524.67    27.25    0.081    0.084
   252886-  100888       86       77       27    2.9    155608.39    11.65    0.136    0.142
    99940-   44899       76       70       27    2.6     70911.33     7.24    0.141    0.150
    44307-   21870       82       77       27    2.9     31546.65     4.17    0.174    0.195
    21080-    8021       62       61       27    2.3     13599.54     2.44    0.316    0.342
     7952-    3086       73       73       27    2.7      5548.68     1.37    0.430    0.542
     2507-   -9695       68       64       29    2.2       368.26     0.18    0.828    1.551
------------------------------------------------------------------------------------------
  4336937-   -9695      534      495      191    2.6    156937.83     8.03    0.103    0.107
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.67       95       86       27             3.2    386036.12    17.27    0.063    0.064     0.032
1.66-1.23      106      100       27             3.7    182086.07     9.36    0.135    0.174     0.059
1.23-1.06       96       87       27             3.2    146341.23     8.70    0.103    0.108     0.078
1.05-0.93       75       64       27             2.4     99666.30     5.67    0.117    0.120     0.110
0.93-0.86       60       58       27             2.1     72418.17     3.90    0.244    0.232     0.144
0.86-0.80       61       59       27             2.2     34119.71     2.23    0.182    0.172     0.252
0.79-0.73       41       41       29             1.4     23240.63     1.86    0.207    0.215     0.334
------------------------------------------------------------------------------------------------------
 inf-0.73      534      495      191             2.6    156937.83     8.03    0.103    0.107     0.068
 inf-0.80      490      451      160             2.8    169835.15     8.63    0.102    0.106     0.064
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.67       86       28       27   96.4      3.2    386036.12    31.83    0.063    0.017
1.66-1.23      100       27       27  100.0      3.7    182086.07    19.35    0.135    0.042
1.23-1.06       87       27       27  100.0      3.2    146341.23    16.39    0.103    0.047
1.05-0.93       64       27       27  100.0      2.4     99666.30     8.54    0.117    0.077
0.93-0.86       58       27       27  100.0      2.1     72418.17     5.97    0.244    0.085
0.86-0.80       59       27       27  100.0      2.2     34119.71     3.21    0.182    0.162
0.79-0.73       41       47       29   61.7      1.4     23240.63     2.29    0.207    0.271
--------------------------------------------------------------------------------------------
 inf-0.73      495      210      191   91.0      2.6    156937.83    14.69    0.103    0.043
 inf-0.80      451      161      160   99.4      2.8    169835.15    15.90    0.102    0.040
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 19:53:52 2017)
ID: 2156; threads 25; handles 889; mem 412760.00 (803296.00)kB; time: 2d 21h 18m 35s

MEMORY INFO: Memory PF:980.0, Ph:989.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:405.0,peak PF: 507.8, WS: 226.6, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 19:53:52 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000045    0.000065    0.000017 )
      -0.061217   -0.141574   -0.029603   (  0.000038    0.000054    0.000015 )
      -0.144765    0.099426   -0.015623   (  0.000029    0.000041    0.000011 )
      3.86872 (    0.00089 )     3.86925 (    0.00099 )    12.88557 (    0.00373 )
     89.93104 (    0.02216 )    89.70881 (    0.02097 )    89.99474 (    0.01958 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_crystal.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_datared.ini_report)
DELETE INFO: Deleting rrprof file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 19:53:52 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000045    0.000065    0.000017 )
      -0.061217   -0.141574   -0.029603   (  0.000038    0.000054    0.000015 )
      -0.144765    0.099426   -0.015623   (  0.000029    0.000041    0.000011 )
   M - matrix:
       0.033757   -0.000024    0.000014   (  0.000013    0.000011    0.000003 )
      -0.000024    0.033843    0.000001   (  0.000011    0.000019    0.000004 )
       0.000014    0.000001    0.003053   (  0.000003    0.000004    0.000002 )
    unit cell:
       3.8687(9)  3.8692(10) 12.886(4)       
      89.93(2)   89.71(2)    89.99(2)  
      V = 192.88(9) 
    unit cell:
       3.8597(2)  3.8597(2) 12.8255(13)       
      90.0       90.0       90.0        
      V = 191.07(2) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=88, end=112,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_88.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_88.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_88.rpb
PROFFITPEAK info: 445 peaks in the peak location table
UB fit with 156 obs out of 183 (total:183,skipped:0) (85.25%)
   UB - matrix:
       0.095640    0.057509   -0.043756   (  0.000112    0.000149    0.000048 )
      -0.066592   -0.139188   -0.029703   (  0.000091    0.000121    0.000039 )
      -0.141244    0.104405   -0.015457   (  0.000119    0.000159    0.000051 )
   M - matrix:
       0.033531    0.000022   -0.000024   (  0.000042    0.000034    0.000011 )
       0.000022    0.033581    0.000004   (  0.000034    0.000050    0.000011 )
      -0.000024    0.000004    0.003036   (  0.000011    0.000011    0.000005 )
    unit cell:
       3.874(3)  3.871(3) 12.874(10)       
      90.02(6)  89.87(6)  90.04(6)   
      V = 193.0(2) 
UB fit with 156 obs out of 183 (total:183,skipped:0) (85.25%)
   UB - matrix:
       0.095640    0.057509   -0.043756   (  0.000112    0.000149    0.000048 )
      -0.066592   -0.139188   -0.029703   (  0.000091    0.000121    0.000039 )
      -0.141244    0.104405   -0.015457   (  0.000119    0.000159    0.000051 )
   M - matrix:
       0.033531    0.000022   -0.000024   (  0.000042    0.000034    0.000011 )
       0.000022    0.033581    0.000004   (  0.000034    0.000050    0.000011 )
      -0.000024    0.000004    0.003036   (  0.000011    0.000011    0.000005 )
    unit cell:
       3.874(3)  3.871(3) 12.874(10)       
      90.02(6)  89.87(6)  90.04(6)   
      V = 193.0(2) 
OTKP changes: 86 1 1 1 
OTKP changes: 86 1 1 1 
OTKP changes: 86 1 1 1 
OTKP changes: 86 1 1 1 
OTKP changes: 86 1 1 1 
OTKP changes: 86 1 1 1 
UB fit with 164 obs out of 183 (total:183,skipped:0) (89.62%)
   UB - matrix:
       0.095609    0.057574   -0.043762   (  0.000105    0.000146    0.000048 )
      -0.066625   -0.139126   -0.029677   (  0.000099    0.000137    0.000045 )
      -0.141306    0.104533   -0.015430   (  0.000127    0.000176    0.000058 )
   M - matrix:
       0.033547    0.000003   -0.000026   (  0.000043    0.000036    0.000011 )
       0.000003    0.033598   -0.000004   (  0.000036    0.000056    0.000012 )
      -0.000026   -0.000004    0.003034   (  0.000011    0.000012    0.000005 )
    unit cell:
       3.873(3)  3.870(3) 12.878(10)       
      89.98(6)  89.85(7)  90.00(6)   
      V = 193.0(3) 
OTKP changes: 86 1 1 1 
OTKP changes: 86 1 1 1 
OTKP changes: 86 1 1 1 
   No constraint
   UB - matrix:
       0.095632    0.057504   -0.043728   (  0.000104    0.000144    0.000047 )
      -0.066663   -0.139160   -0.029672   (  0.000100    0.000139    0.000046 )
      -0.141459    0.104607   -0.015445   (  0.000127    0.000176    0.000058 )
   M - matrix:
       0.033600   -0.000022   -0.000019   (  0.000043    0.000036    0.000011 )
      -0.000022    0.033615   -0.000001   (  0.000036    0.000056    0.000012 )
      -0.000019   -0.000001    0.003031   (  0.000011    0.000012    0.000005 )
   Constraint
   UB - matrix:
       0.095632    0.057504   -0.043728   (  0.000104    0.000144    0.000047 )
      -0.066663   -0.139160   -0.029672   (  0.000100    0.000139    0.000046 )
      -0.141459    0.104607   -0.015445   (  0.000127    0.000176    0.000058 )
   M - matrix:
       0.033614    0.000000    0.000000   (  0.000021    0.000000    0.000000 )
       0.000000    0.033614    0.000000   (  0.000000    0.000021    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000005 )
UB fit with 165 obs out of 183 (total:183,skipped:0) (90.16%)
    unit cell:
       3.870(3)  3.869(3) 12.883(10)       
      89.99(6)  89.89(6)  89.96(6)   
      V = 192.9(3) 
    unit cell:
       3.8706(12)  3.8706(12) 12.873(10)       
      90.0        90.0        90.0       
      V = 192.86(17) 
183 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 757 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095632    0.057504   -0.043728   (  0.000104    0.000144    0.000047 )
      -0.066663   -0.139160   -0.029672   (  0.000100    0.000139    0.000046 )
      -0.141459    0.104607   -0.015445   (  0.000127    0.000176    0.000058 )
   M - matrix:
       0.033600   -0.000022   -0.000019   (  0.000043    0.000036    0.000011 )
      -0.000022    0.033615   -0.000001   (  0.000036    0.000056    0.000012 )
      -0.000019   -0.000001    0.003031   (  0.000011    0.000012    0.000005 )
   Constraint
   UB - matrix:
       0.095632    0.057504   -0.043728   (  0.000104    0.000144    0.000047 )
      -0.066663   -0.139160   -0.029672   (  0.000100    0.000139    0.000046 )
      -0.141459    0.104607   -0.015445   (  0.000127    0.000176    0.000058 )
   M - matrix:
       0.033614    0.000000    0.000000   (  0.000021    0.000000    0.000000 )
       0.000000    0.033614    0.000000   (  0.000000    0.000021    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000005 )
UB fit with 165 obs out of 183 (total:183,skipped:0) (90.16%)
    unit cell:
       3.870(3)  3.869(3) 12.883(10)       
      89.99(6)  89.89(6)  89.96(6)   
      V = 192.9(3) 
    unit cell:
       3.8706(12)  3.8706(12) 12.873(10)       
      90.0        90.0        90.0       
      V = 192.86(17) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095632    0.057504   -0.043728   (  0.000104    0.000144    0.000047 )
      -0.066663   -0.139160   -0.029672   (  0.000100    0.000139    0.000046 )
      -0.141459    0.104607   -0.015445   (  0.000127    0.000176    0.000058 )
   M - matrix:
       0.033600   -0.000022   -0.000019   (  0.000043    0.000036    0.000011 )
      -0.000022    0.033615   -0.000001   (  0.000036    0.000056    0.000012 )
      -0.000019   -0.000001    0.003031   (  0.000011    0.000012    0.000005 )
   Constraint
   UB - matrix:
       0.095632    0.057504   -0.043728   (  0.000104    0.000144    0.000047 )
      -0.066663   -0.139160   -0.029672   (  0.000100    0.000139    0.000046 )
      -0.141459    0.104607   -0.015445   (  0.000127    0.000176    0.000058 )
   M - matrix:
       0.033614    0.000000    0.000000   (  0.000021    0.000000    0.000000 )
       0.000000    0.033614    0.000000   (  0.000000    0.000021    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000005 )
UB fit with 165 obs out of 183 (total:183,skipped:0) (90.16%)
    unit cell:
       3.870(3)  3.869(3) 12.883(10)       
      89.99(6)  89.89(6)  89.96(6)   
      V = 192.9(3) 
    unit cell:
       3.8706(12)  3.8706(12) 12.873(10)       
      90.0        90.0        90.0       
      V = 192.86(17) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=88, end=112,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_88.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_88.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_88.rpb
85 of 279 peaks identified as outliers and rejected
194 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
194 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1.tabbin file
194 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.47  |        19    |    1.114 ( 0.238)   |    0.740 ( 0.058)   |    3.192 ( 0.628)   |
  2.47- 1.87  |        19    |    1.451 ( 0.486)   |    0.741 ( 0.095)   |    3.432 ( 0.706)   |
  1.87- 1.68  |        19    |    1.636 ( 0.545)   |    0.748 ( 0.100)   |    2.902 ( 1.049)   |
  1.67- 1.60  |        19    |    1.475 ( 0.608)   |    0.695 ( 0.159)   |    2.706 ( 1.116)   |
  1.60- 1.36  |        19    |    1.632 ( 0.489)   |    0.731 ( 0.170)   |    3.095 ( 0.921)   |
  1.34- 1.26  |        19    |    1.663 ( 0.525)   |    0.712 ( 0.154)   |    3.061 ( 1.121)   |
  1.26- 1.17  |        19    |    1.521 ( 0.428)   |    0.643 ( 0.120)   |    2.577 ( 0.801)   |
  1.17- 1.12  |        19    |    1.738 ( 0.569)   |    0.682 ( 0.145)   |    2.786 ( 0.824)   |
  1.10- 1.00  |        19    |    1.499 ( 0.478)   |    0.668 ( 0.152)   |    2.380 ( 0.909)   |
  1.00- 0.76  |        23    |    2.071 ( 0.455)   |    0.705 ( 0.114)   |    2.040 ( 0.926)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       194    |    1.590 ( 0.546)   |    0.706 ( 0.135)   |    2.801 ( 0.999)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
UB fit with 194 obs out of 194 (total:194,skipped:0) (100.00%)
   UB - matrix:
       0.095215    0.057274   -0.043847   (  0.000041    0.000053    0.000016 )
      -0.067154   -0.139372   -0.029639   (  0.000036    0.000046    0.000014 )
      -0.141679    0.104801   -0.015416   (  0.000028    0.000036    0.000011 )
   M - matrix:
       0.033649   -0.000035   -0.000000   (  0.000012    0.000010    0.000003 )
      -0.000035    0.033688    0.000004   (  0.000010    0.000016    0.000004 )
      -0.000000    0.000004    0.003039   (  0.000003    0.000004    0.000002 )
    unit cell:
       3.8668(8)  3.8645(9) 12.867(3)        
      90.022(19) 89.998(19) 89.940(18) 
      V = 192.28(8) 
OTKP changes: 194 1 1 1 
OTKP changes: 194 1 1 1 
   No constraint
   UB - matrix:
       0.095244    0.057362   -0.043917   (  0.000040    0.000052    0.000015 )
      -0.067252   -0.139505   -0.029668   (  0.000036    0.000046    0.000014 )
      -0.141796    0.104866   -0.015437   (  0.000028    0.000036    0.000011 )
   M - matrix:
       0.033700   -0.000024    0.000001   (  0.000012    0.000010    0.000003 )
      -0.000024    0.033749    0.000001   (  0.000010    0.000016    0.000004 )
       0.000001    0.000001    0.003047   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095244    0.057362   -0.043917   (  0.000040    0.000052    0.000015 )
      -0.067252   -0.139505   -0.029668   (  0.000036    0.000046    0.000014 )
      -0.141796    0.104866   -0.015437   (  0.000028    0.000036    0.000011 )
   M - matrix:
       0.033701    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033701    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003050   (  0.000000    0.000000    0.000001 )
UB fit with 194 obs out of 194 (total:194,skipped:0) (100.00%)
    unit cell:
       3.8638(8)  3.8610(9) 12.849(3)        
      90.004(19) 90.007(19) 89.959(17) 
      V = 191.69(8) 
    unit cell:
       3.8634(2)  3.8634(2) 12.8429(13)       
      90.0       90.0       90.0        
      V = 191.69(2) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 755 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095244    0.057362   -0.043917   (  0.000040    0.000052    0.000015 )
      -0.067252   -0.139505   -0.029668   (  0.000036    0.000046    0.000014 )
      -0.141796    0.104866   -0.015437   (  0.000028    0.000036    0.000011 )
   M - matrix:
       0.033700   -0.000024    0.000001   (  0.000012    0.000010    0.000003 )
      -0.000024    0.033749    0.000001   (  0.000010    0.000016    0.000004 )
       0.000001    0.000001    0.003047   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095244    0.057362   -0.043917   (  0.000040    0.000052    0.000015 )
      -0.067252   -0.139505   -0.029668   (  0.000036    0.000046    0.000014 )
      -0.141796    0.104866   -0.015437   (  0.000028    0.000036    0.000011 )
   M - matrix:
       0.033701    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033701    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003050   (  0.000000    0.000000    0.000001 )
UB fit with 194 obs out of 194 (total:194,skipped:0) (100.00%)
    unit cell:
       3.8638(8)  3.8610(9) 12.849(3)        
      90.004(19) 90.007(19) 89.959(17) 
      V = 191.69(8) 
    unit cell:
       3.8634(2)  3.8634(2) 12.8429(13)       
      90.0       90.0       90.0        
      V = 191.69(2) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095244    0.057362   -0.043917   (  0.000040    0.000052    0.000015 )
      -0.067252   -0.139505   -0.029668   (  0.000036    0.000046    0.000014 )
      -0.141796    0.104866   -0.015437   (  0.000028    0.000036    0.000011 )
   M - matrix:
       0.033700   -0.000024    0.000001   (  0.000012    0.000010    0.000003 )
      -0.000024    0.033749    0.000001   (  0.000010    0.000016    0.000004 )
       0.000001    0.000001    0.003047   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095244    0.057362   -0.043917   (  0.000040    0.000052    0.000015 )
      -0.067252   -0.139505   -0.029668   (  0.000036    0.000046    0.000014 )
      -0.141796    0.104866   -0.015437   (  0.000028    0.000036    0.000011 )
   M - matrix:
       0.033701    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033701    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003050   (  0.000000    0.000000    0.000001 )
UB fit with 194 obs out of 194 (total:194,skipped:0) (100.00%)
    unit cell:
       3.8638(8)  3.8610(9) 12.849(3)        
      90.004(19) 90.007(19) 89.959(17) 
      V = 191.69(8) 
    unit cell:
       3.8634(2)  3.8634(2) 12.8429(13)       
      90.0       90.0       90.0        
      V = 191.69(2) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=88, end=112,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_88.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_88.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_88.rpb
96 of 278 peaks identified as outliers and rejected
182 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
182 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1.tabbin file
182 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.2  |        18    |    1.366 ( 0.405)   |    0.796 ( 0.088)   |    3.153 ( 0.797)   |
 12.3-16.6  |        18    |    1.727 ( 0.574)   |    0.805 ( 0.093)   |    3.042 ( 1.090)   |
 17.6-22.5  |        18    |    1.675 ( 0.621)   |    0.788 ( 0.108)   |    3.194 ( 0.707)   |
 22.8-25.3  |        18    |    1.618 ( 0.571)   |    0.734 ( 0.108)   |    2.849 ( 0.928)   |
 25.3-28.4  |        18    |    1.586 ( 0.553)   |    0.703 ( 0.090)   |    2.466 ( 0.970)   |
 28.7-32.0  |        18    |    1.496 ( 0.435)   |    0.682 ( 0.124)   |    2.796 ( 0.733)   |
 32.3-35.2  |        18    |    1.613 ( 0.613)   |    0.676 ( 0.099)   |    2.786 ( 0.925)   |
 35.4-37.5  |        18    |    1.299 ( 0.406)   |    0.620 ( 0.139)   |    1.910 ( 0.959)   |
 37.8-42.6  |        18    |    1.822 ( 0.485)   |    0.647 ( 0.111)   |    2.494 ( 1.238)   |
 42.9-47.7  |        20    |    1.444 ( 0.503)   |    0.533 ( 0.098)   |    2.629 ( 0.853)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-47.7  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0002 b=1.04
 e2 dimension: a=-0.0106 b=1.35
 e3 dimension: a=-0.0065 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3449 lp-corr:      2977
Maximum peak integral for reflections I/sig<=    100 - raw:    438498 lp-corr:    246307
Maximum peak integral for reflections I/sig<=  10000 - raw:   1846050 lp-corr:    528762
PROFFITPEAK - Finished at Mon May 08 19:54:11 2017
PROFFITMAIN - Started at Mon May 08 19:54:11 2017
OTKP changes: 181 1 1 1 
Singular = 10,  Cryst. Rot. Z 
Adjusting model LS parameters...
OTKP changes: 181 1 1 1 
OTKP changes: 181 1 1 1 
   No constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033749   -0.000028    0.000011   (  0.000012    0.000010    0.000003 )
      -0.000028    0.033810   -0.000003   (  0.000010    0.000016    0.000004 )
       0.000011   -0.000003    0.003049   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033737    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033737    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
UB fit with 181 obs out of 182 (total:182,skipped:0) (99.45%)
    unit cell:
       3.8610(8)  3.8575(9) 12.845(3)        
      89.98(2)   90.06(2)   89.952(18) 
      V = 191.32(8) 
    unit cell:
       3.8614(2)  3.8614(2) 12.8309(14)       
      90.0       90.0       90.0        
      V = 191.32(2) 

*** 3D integration started - run 1 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
UB fit with 181 obs out of 182 (total:182,skipped:0) (99.45%)
   UB - matrix:
       0.095052    0.057344   -0.043876   (  0.000044    0.000057    0.000018 )
      -0.067363   -0.139394   -0.029646   (  0.000036    0.000047    0.000015 )
      -0.141775    0.104852   -0.015422   (  0.000027    0.000035    0.000011 )
   M - matrix:
       0.033673   -0.000025    0.000013   (  0.000012    0.000010    0.000003 )
      -0.000025    0.033713   -0.000001   (  0.000010    0.000016    0.000004 )
       0.000013   -0.000001    0.003042   (  0.000003    0.000004    0.000002 )
    unit cell:
       3.8654(8)  3.8631(9) 12.861(4)        
      90.00(2)   90.07(2)   89.958(18) 
      V = 192.04(8) 
OTKP changes: 181 1 1 1 
OTKP changes: 181 1 1 1 
   No constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033749   -0.000028    0.000011   (  0.000012    0.000010    0.000003 )
      -0.000028    0.033810   -0.000003   (  0.000010    0.000016    0.000004 )
       0.000011   -0.000003    0.003049   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033737    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033737    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
UB fit with 181 obs out of 182 (total:182,skipped:0) (99.45%)
    unit cell:
       3.8610(8)  3.8575(9) 12.845(3)        
      89.98(2)   90.06(2)   89.952(18) 
      V = 191.32(8) 
    unit cell:
       3.8614(2)  3.8614(2) 12.8309(14)       
      90.0       90.0       90.0        
      V = 191.32(2) 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
HKL list info: 813 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033749   -0.000028    0.000011   (  0.000012    0.000010    0.000003 )
      -0.000028    0.033810   -0.000003   (  0.000010    0.000016    0.000004 )
       0.000011   -0.000003    0.003049   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033737    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033737    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
UB fit with 181 obs out of 182 (total:182,skipped:0) (99.45%)
    unit cell:
       3.8610(8)  3.8575(9) 12.845(3)        
      89.98(2)   90.06(2)   89.952(18) 
      V = 191.32(8) 
    unit cell:
       3.8614(2)  3.8614(2) 12.8309(14)       
      90.0       90.0       90.0        
      V = 191.32(2) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033749   -0.000028    0.000011   (  0.000012    0.000010    0.000003 )
      -0.000028    0.033810   -0.000003   (  0.000010    0.000016    0.000004 )
       0.000011   -0.000003    0.003049   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033737    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033737    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
UB fit with 181 obs out of 182 (total:182,skipped:0) (99.45%)
    unit cell:
       3.8610(8)  3.8575(9) 12.845(3)        
      89.98(2)   90.06(2)   89.952(18) 
      V = 191.32(8) 
    unit cell:
       3.8614(2)  3.8614(2) 12.8309(14)       
      90.0       90.0       90.0        
      V = 191.32(2) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033749   -0.000028    0.000011   (  0.000012    0.000010    0.000003 )
      -0.000028    0.033810   -0.000003   (  0.000010    0.000016    0.000004 )
       0.000011   -0.000003    0.003049   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033737    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033737    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
UB fit with 181 obs out of 182 (total:182,skipped:0) (99.45%)
    unit cell:
       3.8610(8)  3.8575(9) 12.845(3)        
      89.98(2)   90.06(2)   89.952(18) 
      V = 191.32(8) 
    unit cell:
       3.8614(2)  3.8614(2) 12.8309(14)       
      90.0       90.0       90.0        
      V = 191.32(2) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=     77.06 ph=     90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=88, end=112,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_88.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_1_88.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_1_88.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033749   -0.000028    0.000011   (  0.000012    0.000010    0.000003 )
      -0.000028    0.033810   -0.000003   (  0.000010    0.000016    0.000004 )
       0.000011   -0.000003    0.003049   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033737    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033737    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
UB fit with 181 obs out of 182 (total:182,skipped:0) (99.45%)
    unit cell:
       3.8610(8)  3.8575(9) 12.845(3)        
      89.98(2)   90.06(2)   89.952(18) 
      V = 191.32(8) 
    unit cell:
       3.8614(2)  3.8614(2) 12.8309(14)       
      90.0       90.0       90.0        
      V = 191.32(2) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
602 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 19:54:18 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
PROFFIT INFO: signal sum: min=-996.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-599.5023 max=410529.1710
PROFFIT INFO: background sum: min=-241.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=3318.0000 max=16208.0000
PROFFIT INFO: num of signal pixels: min=453 max=2117
PROFFIT INFO: Inet: min=-7194.0278 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-1.55 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       46     106     161     194     227     297     396     511     571     596     602
Percent      7.6    17.6    26.7    32.2    37.7    49.3    65.8    84.9    94.9    99.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          602    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          602    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    437098            60       1084223.45          71.75     100.00
    430065-    181754            60        285308.39          36.26     100.00
    181674-    106384            60        137030.86          22.52     100.00
    106124-     63228            60         83519.37          15.66     100.00
     62398-     34621            60         46628.19          10.87     100.00
     34412-     20302            60         26870.65           6.84     100.00
     19986-     10157            60         14223.97           3.76      48.33
     10111-      5547            60          7720.40           2.25      26.67
      5514-      1546            60          3498.26           1.08       5.00
      1512-     -7194            62         -1560.25          -0.26       0.00
------------------------------------------------------------------------------------
   4926351-     -7194           602        168180.53          17.02      67.77
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            60        593763.09          48.17       88.33
      1.87-      1.60            60        234349.57          26.30       90.00
      1.60-      1.33            60        225351.55          22.16       85.00
      1.33-      1.20            60        108860.94          14.78       70.00
      1.20-      1.10            60        200246.32          22.46       88.33
      1.10-      1.01            60        115838.43          13.93       81.67
      1.01-      0.92            60         78905.16           8.80       56.67
      0.92-      0.86            60         60071.88           6.40       50.00
      0.86-      0.81            60         49852.32           5.31       43.33
      0.81-      0.72            62         19521.30           2.32       25.81
------------------------------------------------------------------------------------
      6.40-      0.72           602        168180.53          17.02       67.77
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:54:18 2017
Sorting 602 observations
94 unique observations with >     7.00 F2/sig(F2)
602 observations in 1 runs
Run #  start #  end #  total #
    1       1     109     109
Total number of frames 109
Maximum number of 94 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
602 observations in 1 runs
Run #  start #  end #  total #
    1       0      54      55
Total number of frames 55
Number of detector regions 16
Observations within the detector region: min=9 (region #1), max=80 (region #7), average=37.6
322 observations >     7.00 F2/sig(F2)
322 observations in 1 runs
Run #  start #  end #  total #
    1       1      54      54
Total number of frames 54
Observations within the detector region: min=4 (region #1), max=46 (region #10), average=20.1
Removing 'redundancy=1' reflections
Average redundancy: 3.2 (Out of 322 removed 34 = 288, unique = 91)
288 observations in 1 runs
Run #  start #  end #  total #
    1       1      54      54
Total number of frames 54
Observations within the detector region: min=4 (region #1), max=43 (region #6), average=18.0
91 unique data precomputed (should be 91)
91 unique data with 288 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.2 (Out of 288 removed 0 = 288, unique = 91)
91 unique data precomputed (should be 91)
91 unique data with 288 observations
RMS deviation of equivalent data = 0.21573
Rint = 0.15646
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14777,  wR=   0.24228
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.12663,  wR=   0.18500,  Acormin=0.314,  Acormax=0.853, Acor_av=0.468
 F test:    Probability=0.975, F=     1.327
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.11802,  wR=   0.17731,  Acormin=0.265,  Acormax=0.948, Acor_av=0.489
 F test:    Probability=0.998, F=     1.504
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.11009,  wR=   0.16821,  Acormin=0.298,  Acormax=0.786, Acor_av=0.442
 F test:    Probability=1.000, F=     1.673
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.10170,  wR=   0.15688,  Acormin=0.285,  Acormax=0.866, Acor_av=0.482
 F test:    Probability=1.000, F=     1.928
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.09270,  wR=   0.15083,  Acormin=0.289,  Acormax=0.837, Acor_av=0.501
 F test:    Probability=1.000, F=     2.230
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.09299,  wR=   0.15281,  Acormin=0.288,  Acormax=1.063, Acor_av=0.502
 F test:    Probability=1.000, F=     2.177
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.09123,  wR=   0.14799,  Acormin=0.298,  Acormax=1.113, Acor_av=0.523
 F test:    Probability=1.000, F=     2.222
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.08543,  wR=   0.14291,  Acormin=0.286,  Acormax=1.132, Acor_av=0.537
 F test:    Probability=1.000, F=     2.427
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.07883,  wR=   0.12318,  Acormin=0.190,  Acormax=1.485, Acor_av=0.587
 F test:    Probability=1.000, F=     2.653
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.07403,  wR=   0.12134,  Acormin=0.195,  Acormax=1.357, Acor_av=0.600
 F test:    Probability=1.000, F=     3.090
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.07467,  wR=   0.12057,  Acormin=0.205,  Acormax=1.394, Acor_av=0.601
 F test:    Probability=1.000, F=     2.977
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.06858,  wR=   0.11342,  Acormin=0.188,  Acormax=1.554, Acor_av=0.627
 F test:    Probability=1.000, F=     3.364
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.06446,  wR=   0.10621,  Acormin=0.210,  Acormax=1.599, Acor_av=0.643
 F test:    Probability=1.000, F=     3.512
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.05843,  wR=   0.08904,  Acormin=0.352,  Acormax=2.278, Acor_av=0.685
 F test:    Probability=1.000, F=     3.785

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.16848
There are 54 active scales (one needs to be fixed)
Refinement control: frame scale #14 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.01179
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 82 pars with 3403 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.21573
Using Levenberg-Marquardt:    0.00010
New wR=   0.14130
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15646 with corrections    0.10133
Rint for all data:        0.16848 with corrections    0.11571
0 observations identified as outliers and rejected
Cycle 2
wR=   0.14130
Using Levenberg-Marquardt:    0.00001
New wR=   0.13267
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15646 with corrections    0.09713
Rint for all data:        0.16848 with corrections    0.11225
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13267
Using Levenberg-Marquardt:    0.00000
New wR=   0.13096
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15646 with corrections    0.09657
Rint for all data:        0.16848 with corrections    0.11188
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13096
Using Levenberg-Marquardt:    0.00000
New wR=   0.13189
Using Levenberg-Marquardt:    0.00000
New wR=   0.13189
Using Levenberg-Marquardt:    0.00001
New wR=   0.13189
Using Levenberg-Marquardt:    0.00010
New wR=   0.13189
Using Levenberg-Marquardt:    0.00100
New wR=   0.13187
Using Levenberg-Marquardt:    0.01000
New wR=   0.13173
Using Levenberg-Marquardt:    0.10000
New wR=   0.13139
Using Levenberg-Marquardt:    1.00000
New wR=   0.13111
Using Levenberg-Marquardt:   10.00000
New wR=   0.13099
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15646 with corrections    0.09659
Rint for all data:        0.16848 with corrections    0.11190
Final wR=   0.13099
Final frame scales: Min=  0.6567 Max=  1.1259
Final detector scales: Min=  0.9026 Max=  1.0897
Final absorption correction factors: Amin=  0.6608 Amax=  1.5370
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-13601.8789 max=3874124.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=544.3990 max=25911.2461

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/1 frame:2/110
602 reflections read from tmp file
180 reflections are rejected (86 as outliers, 94 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6+
Number of groups:       0     91     30     26      8      1

Initial Chi^2=   2.66521
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.89145
Current error model SIG(F2)^2 = 383.48*I_RAW +  49.84*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99119
Current error model SIG(F2)^2 = 328.73*I_RAW +  57.54*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99348
Current error model SIG(F2)^2 = 314.66*I_RAW +  68.94*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99553
Current error model SIG(F2)^2 = 303.93*I_RAW +  78.22*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99708
Current error model SIG(F2)^2 = 296.31*I_RAW +  85.18*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99814
Current error model SIG(F2)^2 = 291.14*I_RAW +  90.10*I_BACK+(0.00000*<F2>)^2
Cycle 7, Chi^2=   0.99883
Current error model SIG(F2)^2 = 287.74*I_RAW +  93.43*I_BACK+(0.00000*<F2>)^2
Cycle 8, Chi^2=   0.99927
Current error model SIG(F2)^2 = 285.55*I_RAW +  95.62*I_BACK+(0.00000*<F2>)^2
Cycle 9, Chi^2=   0.99954
Current error model SIG(F2)^2 = 284.16*I_RAW +  97.03*I_BACK+(0.00000*<F2>)^2
Cycle 10, Chi^2=   0.99972
Current error model SIG(F2)^2 = 283.28*I_RAW +  97.92*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99972
Final error model SIG(F2)^2 = 283.28*I_RAW +  97.92*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3874124-    415852            60        951008.87          28.26     100.00
    414844-    178764            60        268599.21          13.90     100.00
    177828-    106208            60        131321.51           9.19     100.00
    106186-     61184            60         81669.40           6.89     100.00
     60600-     34296            60         45438.66           4.96      91.67
     33807-     19460            60         26450.92           3.82      61.67
     19139-      9974            60         14188.12           2.39      25.00
      9967-      5470            60          7444.46           1.64       1.67
      5456-      1796            60          3516.49           1.05       0.00
      1700-    -13602            62         -2210.00          -0.34       0.00
------------------------------------------------------------------------------------
   3874124-    -13602           602        152227.97           7.15      57.81
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            60        507676.82          19.17       86.67
      1.87-      1.60            60        216647.29          10.71       71.67
      1.60-      1.33            60        199297.52           9.16       75.00
      1.33-      1.20            60         98245.34           6.24       58.33
      1.20-      1.10            60        183466.20           9.26       80.00
      1.10-      1.01            60        108765.66           6.03       75.00
      1.01-      0.92            60         80896.88           4.03       46.67
      0.92-      0.86            60         59563.09           3.07       40.00
      0.86-      0.81            60         51568.06           2.60       28.33
      0.81-      0.72            62         20542.36           1.44       17.74
------------------------------------------------------------------------------------
      6.40-      0.72           602        152227.97           7.15       57.81
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            60        507676.82          19.17       86.67
      6.40-      1.60           120        362162.05          14.94       79.17
      6.40-      1.33           180        307873.88          13.01       77.78
      6.40-      1.20           240        255466.74          11.32       72.92
      6.40-      1.10           300        241066.63          10.91       74.33
      6.40-      1.01           360        219016.47          10.09       74.44
      6.40-      0.92           420        199285.10           9.23       70.48
      6.40-      0.86           480        181819.85           8.46       66.67
      6.40-      0.81           540        167347.43           7.81       62.41
      6.40-      0.72           602        152227.97           7.15       57.81
------------------------------------------------------------------------------------
      6.40-      0.72           602        152227.97           7.15       57.81
 
Scale applied to data: s=0.258 (maximum obs:3874124.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.112; Rsigma      0.078:  data 602  -> merged 256
With outlier rejection...
Rint      0.075; Rsigma      0.078:  data 571  -> merged 256
Rejected total: 31, method kkm 31, method Blessing 0

Completeness
direct cell (a, b, c) = (3.861, 3.861, 12.831), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.726323, 6.415468


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.85 -    1.87       20       21     3.05    95.24       61
   1.85 -    1.43       21       21     3.86   100.00       81
   1.43 -    1.23       21       21     2.95   100.00       62
   1.23 -    1.14       21       21     2.90   100.00       61
   1.12 -    1.04       21       21     2.52   100.00       53
   1.04 -    0.96       21       21     2.05   100.00       43
   0.96 -    0.92       21       21     1.86   100.00       39
   0.91 -    0.88       21       21     1.86   100.00       39
   0.88 -    0.85       21       21     1.67   100.00       35
   0.84 -    0.80       27       27     1.70   100.00       46
 ---------------------------------------------------------------
  12.85 -    0.80      215      216     2.42    99.54      520
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:54:18 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.861019   3.857491  12.845434  89.9823  90.0630  89.9522 

     570 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    6.84


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    284    287    293    288    432    387    386    570


N (int>3sigma) =      0    164    168    180    147    256    213    212    323


Mean intensity =    0.0   39.4   36.2   28.1   16.8   34.5   39.4   39.2   36.9


Mean int/sigma =    0.0    7.3    6.8    6.6    4.6    6.9    6.9    6.9    6.8

Lattice type: P chosen          Volume:       191.32

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000 -1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.857    3.861   12.845   90.06   90.02   90.05 

Niggli form:     a.a =    14.880      b.b =    14.907      c.c =   165.005
                 b.c =    -0.055      a.c =    -0.015      a.b =    -0.012 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.064    TETRAGONAL P-lattice R(int) = 0.079 [   314] Vol =    191.3
Cell:    3.857   3.861  12.845   90.06   90.02   90.05    Volume:       191.32
Matrix: 0.0000 -1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.063  ORTHORHOMBIC C-lattice R(int) = 0.070 [   290] Vol =    382.6
Cell:    5.456   5.460  12.845   90.03   90.06   89.95    Volume:       382.64
Matrix: 1.0000 -1.0000  0.0000  1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.058  ORTHORHOMBIC P-lattice R(int) = 0.083 [   281] Vol =    191.3
Cell:    3.857   3.861  12.845   90.06   90.02   90.05    Volume:       191.32
Matrix: 0.0000 -1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.054    MONOCLINIC C-lattice R(int) = 0.053 [   169] Vol =    191.3
Cell:    5.456   5.460  12.845   89.97   90.06   90.05    Volume:       382.64
Matrix:-1.0000  1.0000  0.0000  1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.048    MONOCLINIC C-lattice R(int) = 0.053 [   169] Vol =    191.3
Cell:    5.456   5.460  12.845   90.03   90.06   89.95    Volume:       382.64
Matrix: 1.0000 -1.0000  0.0000  1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.056    MONOCLINIC P-lattice R(int) = 0.064 [   179] Vol =    191.3
Cell:    3.857   3.861  12.845   90.06   90.02   90.05    Volume:       191.32
Matrix: 0.0000 -1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.057    MONOCLINIC P-lattice R(int) = 0.056 [   174] Vol =    191.3
Cell:    3.857  12.845   3.861   90.06   90.05   90.02    Volume:       191.32
Matrix: 0.0000  1.0000  0.0000  0.0000  0.0000 -1.0000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.020    MONOCLINIC P-lattice R(int) = 0.081 [   182] Vol =    191.3
Cell:    3.861   3.857  12.845   90.02   90.06   90.05    Volume:       191.32
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.045 [    76] Vol =    191.3
Cell:    3.857   3.861  12.845   90.06   90.02   90.05    Volume:       191.32
Matrix: 0.0000 -1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    287    284    293    288    432    374    383    570


N (int>3sigma) =      0    168    164    180    147    256    219    220    323


Mean intensity =    0.0   36.2   39.4   28.1   16.8   34.5   37.7   36.9   36.9


Mean int/sigma =    0.0    6.8    7.3    6.6    4.6    6.9    6.9    6.9    6.8


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.033 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    15     5   109    99   100    56
 N I>3s    4     7     0     0    77    63    60    27
 <I>    67.4  55.4   0.3   0.3  37.6  48.3  22.2  30.7
 <I/s>   9.7  10.2   0.4   0.4   9.1   9.9   6.1   5.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.079      308
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.085      366

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.857491   3.861019  12.845434  90.0630  90.0177  90.0478
ZERR    1.00   0.000878   0.000821   0.003515   0.0196   0.0203   0.0178
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3856524-  347119       69       63       25    2.5    896949.57    26.48    0.042    0.051
   326998-  133436       75       64       25    2.6    218406.67    12.65    0.070    0.073
   127495-   89249       58       57       25    2.3    111310.52     8.06    0.182    0.203
    87296-   50609       63       58       25    2.3     68907.94     6.46    0.124    0.134
    50214-   27915       59       58       25    2.3     37625.16     4.34    0.237    0.258
    27572-   17728       56       54       25    2.2     21696.45     3.16    0.253    0.276
    17449-   10196       51       50       25    2.0     12905.28     2.16    0.404    0.461
    10042-    5236       57       57       25    2.3      6701.74     1.62    0.302    0.357
     4990-    2117       50       50       25    2.0      3483.91     0.82    0.663    0.818
     2106-  -11058       64       60       31    1.9      -840.72    -0.09    0.762    1.093
------------------------------------------------------------------------------------------
  3856524-  -11058      602      571      256    2.2    149443.24     6.95    0.075    0.088
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.73       83       78       25             3.1    424920.73    16.71    0.033    0.033     0.031
1.71-1.34       97       92       25             3.7    203985.22     9.28    0.063    0.070     0.063
1.34-1.17       83       78       26             3.0     97632.94     6.51    0.111    0.112     0.104
1.17-1.06       69       63       25             2.5    168287.45     7.92    0.075    0.084     0.084
1.05-0.96       58       53       25             2.1    119298.60     5.71    0.174    0.187     0.115
0.96-0.91       48       46       25             1.8     55692.89     3.39    0.210    0.212     0.186
0.91-0.86       47       45       25             1.8     67107.37     3.16    0.219    0.217     0.164
0.86-0.82       42       42       25             1.7     38102.84     2.19    0.185    0.185     0.269
0.82-0.77       42       41       26             1.6     22276.01     1.44    0.170    0.172     0.361
0.77-0.73       33       33       29             1.1     23817.91     1.62    0.504    0.562     0.369
------------------------------------------------------------------------------------------------------
 inf-0.73      602      571      256             2.2    149443.24     6.95    0.075    0.088     0.078
 inf-0.80      552      521      215             2.4    161471.91     7.46    0.074    0.087     0.074
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.73       78       26       25   96.2      3.1    424920.73    32.13    0.033    0.017
1.71-1.34       92       25       25  100.0      3.7    203985.22    17.05    0.063    0.037
1.34-1.17       78       26       26  100.0      3.0     97632.94    11.11    0.111    0.063
1.17-1.06       63       25       25  100.0      2.5    168287.45    13.71    0.075    0.058
1.05-0.96       53       25       25  100.0      2.1    119298.60     8.17    0.174    0.085
0.96-0.91       46       25       25  100.0      1.8     55692.89     4.70    0.210    0.136
0.91-0.86       45       25       25  100.0      1.8     67107.37     4.14    0.219    0.159
0.86-0.82       42       25       25  100.0      1.7     38102.84     2.83    0.185    0.188
0.82-0.77       41       33       26   78.8      1.6     22276.01     1.88    0.170    0.263
0.77-0.73       33       55       29   52.7      1.1     23817.91     1.71    0.504    0.831
--------------------------------------------------------------------------------------------
 inf-0.73      571      290      256   88.3      2.2    149443.24    12.07    0.075    0.054
 inf-0.80      521      216      215   99.5      2.4    161471.91    13.06    0.074    0.053
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033749   -0.000028    0.000011   (  0.000012    0.000010    0.000003 )
      -0.000028    0.033810   -0.000003   (  0.000010    0.000016    0.000004 )
       0.000011   -0.000003    0.003049   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095135    0.057438   -0.043940   (  0.000043    0.000056    0.000017 )
      -0.067404   -0.139613   -0.029664   (  0.000036    0.000047    0.000015 )
      -0.141967    0.104975   -0.015440   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033737    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033737    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8610(8)  3.8575(9) 12.845(3)        
      89.98(2)   90.06(2)   89.952(18) 
      V = 191.32(8) 
    unit cell:
       3.8614(2)  3.8614(2) 12.8309(14)       
      90.0       90.0       90.0        
      V = 191.32(2) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
PROFFIT INFO: signal sum: min=-996.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-599.5023 max=410529.1710
PROFFIT INFO: background sum: min=-241.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=3318.0000 max=16208.0000
PROFFIT INFO: num of signal pixels: min=453 max=2117
PROFFIT INFO: Inet: min=-7194.0278 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-1.55 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       92     212     322     388     454     594     792    1022    1142    1192    1204
Percent      7.6    17.6    26.7    32.2    37.7    49.3    65.8    84.9    94.9    99.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          602    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          602    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    437098            60       1084223.45          71.75     100.00
    430065-    181754            60        285308.39          36.26     100.00
    181674-    106384            60        137030.86          22.52     100.00
    106124-     63228            60         83519.37          15.66     100.00
     62398-     34621            60         46628.19          10.87     100.00
     34412-     20302            60         26870.65           6.84     100.00
     19986-     10157            60         14223.97           3.76      48.33
     10111-      5547            60          7720.40           2.25      26.67
      5514-      1546            60          3498.26           1.08       5.00
      1512-     -7194            62         -1560.25          -0.26       0.00
------------------------------------------------------------------------------------
   4926351-     -7194           602        168180.53          17.02      67.77
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            60        593763.09          48.17       88.33
      1.87-      1.60            60        234349.57          26.30       90.00
      1.60-      1.33            60        225351.55          22.16       85.00
      1.33-      1.20            60        108860.94          14.78       70.00
      1.20-      1.10            60        200246.32          22.46       88.33
      1.10-      1.01            60        115838.43          13.93       81.67
      1.01-      0.92            60         78905.16           8.80       56.67
      0.92-      0.86            60         60071.88           6.40       50.00
      0.86-      0.81            60         49852.32           5.31       43.33
      0.81-      0.72            62         19521.30           2.32       25.81
------------------------------------------------------------------------------------
      6.40-      0.72           602        168180.53          17.02       67.77
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:54:19 2017
Sorting 602 observations
74 unique observations with >     7.00 F2/sig(F2)
602 observations in 1 runs
Run #  start #  end #  total #
    1       1     109     109
Total number of frames 109
Maximum number of 74 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
602 observations in 1 runs
Run #  start #  end #  total #
    1       0      54      55
Total number of frames 55
Number of detector regions 16
Observations within the detector region: min=9 (region #1), max=80 (region #7), average=37.6
322 observations >     7.00 F2/sig(F2)
322 observations in 1 runs
Run #  start #  end #  total #
    1       1      54      54
Total number of frames 54
Observations within the detector region: min=4 (region #1), max=46 (region #10), average=20.1
Removing 'redundancy=1' reflections
Average redundancy: 3.8 (Out of 322 removed 16 = 306, unique = 80)
306 observations in 1 runs
Run #  start #  end #  total #
    1       1      54      54
Total number of frames 54
Observations within the detector region: min=4 (region #1), max=43 (region #6), average=19.1
80 unique data precomputed (should be 80)
80 unique data with 306 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.8 (Out of 306 removed 0 = 306, unique = 80)
80 unique data precomputed (should be 80)
80 unique data with 306 observations
RMS deviation of equivalent data = 0.22084
Rint = 0.15661
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14818,  wR=   0.24710
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13366,  wR=   0.19308,  Acormin=0.302,  Acormax=0.842, Acor_av=0.460
 F test:    Probability=0.914, F=     1.202
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12433,  wR=   0.18443,  Acormin=0.246,  Acormax=0.902, Acor_av=0.479
 F test:    Probability=0.990, F=     1.370
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.11229,  wR=   0.17163,  Acormin=0.283,  Acormax=0.719, Acor_av=0.422
 F test:    Probability=1.000, F=     1.633
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.10563,  wR=   0.16203,  Acormin=0.267,  Acormax=0.841, Acor_av=0.461
 F test:    Probability=1.000, F=     1.819
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.09574,  wR=   0.15793,  Acormin=0.263,  Acormax=0.801, Acor_av=0.475
 F test:    Probability=1.000, F=     2.140
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.09802,  wR=   0.15770,  Acormin=0.272,  Acormax=0.976, Acor_av=0.479
 F test:    Probability=1.000, F=     2.011
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.09496,  wR=   0.15305,  Acormin=0.290,  Acormax=1.030, Acor_av=0.502
 F test:    Probability=1.000, F=     2.111
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.08906,  wR=   0.14978,  Acormin=0.286,  Acormax=1.032, Acor_av=0.511
 F test:    Probability=1.000, F=     2.313
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.08224,  wR=   0.12432,  Acormin=0.175,  Acormax=1.458, Acor_av=0.571
 F test:    Probability=1.000, F=     2.554
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.07694,  wR=   0.12457,  Acormin=0.173,  Acormax=1.335, Acor_av=0.580
 F test:    Probability=1.000, F=     2.984
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.07817,  wR=   0.12424,  Acormin=0.197,  Acormax=1.370, Acor_av=0.581
 F test:    Probability=1.000, F=     2.843
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.07120,  wR=   0.11441,  Acormin=0.184,  Acormax=1.458, Acor_av=0.615
 F test:    Probability=1.000, F=     3.292
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.06691,  wR=   0.10722,  Acormin=0.191,  Acormax=1.575, Acor_av=0.632
 F test:    Probability=1.000, F=     3.488
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.06172,  wR=   0.09382,  Acormin=0.223,  Acormax=2.114, Acor_av=0.666
 F test:    Probability=1.000, F=     3.714

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.16988
There are 54 active scales (one needs to be fixed)
Refinement control: frame scale #14 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.01143
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 82 pars with 3403 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22084
Using Levenberg-Marquardt:    0.00010
New wR=   0.14518
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15661 with corrections    0.10306
Rint for all data:        0.16988 with corrections    0.11849
0 observations identified as outliers and rejected
Cycle 2
wR=   0.14518
Using Levenberg-Marquardt:    0.00001
New wR=   0.13705
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15661 with corrections    0.09909
Rint for all data:        0.16988 with corrections    0.11472
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13705
Using Levenberg-Marquardt:    0.00000
New wR=   0.13521
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15661 with corrections    0.09892
Rint for all data:        0.16988 with corrections    0.11476
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13521
Using Levenberg-Marquardt:    0.00000
New wR=   0.13602
Using Levenberg-Marquardt:    0.00000
New wR=   0.13602
Using Levenberg-Marquardt:    0.00001
New wR=   0.13602
Using Levenberg-Marquardt:    0.00010
New wR=   0.13602
Using Levenberg-Marquardt:    0.00100
New wR=   0.13601
Using Levenberg-Marquardt:    0.01000
New wR=   0.13595
Using Levenberg-Marquardt:    0.10000
New wR=   0.13571
Using Levenberg-Marquardt:    1.00000
New wR=   0.13544
Using Levenberg-Marquardt:   10.00000
New wR=   0.13525
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15661 with corrections    0.09895
Rint for all data:        0.16988 with corrections    0.11479
Final wR=   0.13525
Final frame scales: Min=  0.6493 Max=  1.1543
Final detector scales: Min=  0.8972 Max=  1.0996
Final absorption correction factors: Amin=  0.6790 Amax=  1.5330
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
4 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-11725.2422 max=3972716.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=559.8367 max=26486.6055
PROFFIT INFO: 12 observations on 'bad frames' rejected

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/1 frame:5/110
590 reflections read from tmp file
131 reflections are rejected (81 as outliers, 50 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     58     38     22     14      4      3      2      0      1

Initial Chi^2=   2.34779
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.98407
Current error model SIG(F2)^2 = 326.46*I_RAW +  45.34*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   1.00121
Current error model SIG(F2)^2 = 323.16*I_RAW +  42.67*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   1.00082
Current error model SIG(F2)^2 = 324.83*I_RAW +  41.44*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   1.00056
Current error model SIG(F2)^2 = 325.95*I_RAW +  40.61*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   1.00039
Current error model SIG(F2)^2 = 326.72*I_RAW +  40.05*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   1.00027
Current error model SIG(F2)^2 = 327.24*I_RAW +  39.67*I_BACK+(0.00000*<F2>)^2
Cycle 7, Chi^2=   1.00018
Current error model SIG(F2)^2 = 327.60*I_RAW +  39.41*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   1.00018
Final error model SIG(F2)^2 = 327.60*I_RAW +  39.41*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3972716-    425828            59        981317.42          26.56     100.00
    422340-    182846            59        279812.53          12.93     100.00
    181737-    110332            59        136137.57           8.83     100.00
    108910-     63118            59         85008.15           6.68     100.00
     62590-     35195            59         47536.79           4.80      93.22
     35060-     20608            59         27862.10           3.69      57.63
     20245-     10292            59         15169.67           2.47      28.81
     10270-      5746            59          7957.07           1.74       3.39
      5675-      1998            59          3842.33           1.19       0.00
      1988-    -11725            59         -1067.71          -0.17       0.00
------------------------------------------------------------------------------------
   3972716-    -11725           590        158357.59           6.87      58.31
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            59        523799.97          17.96       86.44
      1.87-      1.60            59        223948.54          10.29       74.58
      1.60-      1.33            59        206721.05           8.73       76.27
      1.33-      1.20            59        105679.04           6.20       59.32
      1.20-      1.10            59        186470.81           8.67       79.66
      1.10-      1.01            59        113770.03           5.81       72.88
      1.01-      0.92            59         83953.89           3.94       47.46
      0.92-      0.86            59         75218.23           3.42       42.37
      0.86-      0.81            59         42210.17           2.28       25.42
      0.81-      0.72            59         21804.19           1.42       18.64
------------------------------------------------------------------------------------
      6.40-      0.72           590        158357.59           6.87       58.31
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            59        523799.97          17.96       86.44
      6.40-      1.60           118        373874.26          14.13       80.51
      6.40-      1.33           177        318156.52          12.33       79.10
      6.40-      1.20           236        265037.15          10.80       74.15
      6.40-      1.10           295        249323.88          10.37       75.25
      6.40-      1.01           354        226731.57           9.61       74.86
      6.40-      0.92           413        206334.76           8.80       70.94
      6.40-      0.86           472        189945.19           8.13       67.37
      6.40-      0.81           531        173530.19           7.48       62.71
      6.40-      0.72           590        158357.59           6.87       58.31
------------------------------------------------------------------------------------
      6.40-      0.72           590        158357.59           6.87       58.31
 
Scale applied to data: s=0.252 (maximum obs:3972716.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.106; Rsigma      0.080:  data 590  -> merged 195
With outlier rejection...
Rint      0.077; Rsigma      0.080:  data 562  -> merged 195
Rejected total: 28, method kkm 28, method Blessing 0

Completeness
direct cell (a, b, c) = (3.861, 3.861, 12.831), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.726323, 6.415468


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.85 -    2.14       15       16     2.87    93.75       43
   2.08 -    1.60       16       16     4.75   100.00       76
   1.54 -    1.29       16       16     3.69   100.00       59
   1.28 -    1.17       16       16     4.31   100.00       69
   1.17 -    1.07       16       16     3.19   100.00       51
   1.06 -    0.97       16       16     3.31   100.00       53
   0.97 -    0.92       16       16     2.63   100.00       42
   0.92 -    0.88       16       16     2.44   100.00       39
   0.88 -    0.84       16       16     2.38   100.00       38
   0.84 -    0.80       17       17     2.47   100.00       42
 ---------------------------------------------------------------
  12.85 -    0.80      160      161     3.20    99.38      512
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:54:18 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.861019   3.857491  12.845434  89.9823  90.0630  89.9522 

     570 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    6.84


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    284    287    293    288    432    387    386    570


N (int>3sigma) =      0    164    168    180    147    256    213    212    323


Mean intensity =    0.0   39.4   36.2   28.1   16.8   34.5   39.4   39.2   36.9


Mean int/sigma =    0.0    7.3    6.8    6.6    4.6    6.9    6.9    6.9    6.8

Lattice type: P chosen          Volume:       191.32

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000 -1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.857    3.861   12.845   90.06   90.02   90.05 

Niggli form:     a.a =    14.880      b.b =    14.907      c.c =   165.005
                 b.c =    -0.055      a.c =    -0.015      a.b =    -0.012 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.064    TETRAGONAL P-lattice R(int) = 0.079 [   314] Vol =    191.3
Cell:    3.857   3.861  12.845   90.06   90.02   90.05    Volume:       191.32
Matrix: 0.0000 -1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.063  ORTHORHOMBIC C-lattice R(int) = 0.070 [   290] Vol =    382.6
Cell:    5.456   5.460  12.845   90.03   90.06   89.95    Volume:       382.64
Matrix: 1.0000 -1.0000  0.0000  1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.058  ORTHORHOMBIC P-lattice R(int) = 0.083 [   281] Vol =    191.3
Cell:    3.857   3.861  12.845   90.06   90.02   90.05    Volume:       191.32
Matrix: 0.0000 -1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.054    MONOCLINIC C-lattice R(int) = 0.053 [   169] Vol =    191.3
Cell:    5.456   5.460  12.845   89.97   90.06   90.05    Volume:       382.64
Matrix:-1.0000  1.0000  0.0000  1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.048    MONOCLINIC C-lattice R(int) = 0.053 [   169] Vol =    191.3
Cell:    5.456   5.460  12.845   90.03   90.06   89.95    Volume:       382.64
Matrix: 1.0000 -1.0000  0.0000  1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.056    MONOCLINIC P-lattice R(int) = 0.064 [   179] Vol =    191.3
Cell:    3.857   3.861  12.845   90.06   90.02   90.05    Volume:       191.32
Matrix: 0.0000 -1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.057    MONOCLINIC P-lattice R(int) = 0.056 [   174] Vol =    191.3
Cell:    3.857  12.845   3.861   90.06   90.05   90.02    Volume:       191.32
Matrix: 0.0000  1.0000  0.0000  0.0000  0.0000 -1.0000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.020    MONOCLINIC P-lattice R(int) = 0.081 [   182] Vol =    191.3
Cell:    3.861   3.857  12.845   90.02   90.06   90.05    Volume:       191.32
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.045 [    76] Vol =    191.3
Cell:    3.857   3.861  12.845   90.06   90.02   90.05    Volume:       191.32
Matrix: 0.0000 -1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    287    284    293    288    432    374    383    570


N (int>3sigma) =      0    168    164    180    147    256    219    220    323


Mean intensity =    0.0   36.2   39.4   28.1   16.8   34.5   37.7   36.9   36.9


Mean int/sigma =    0.0    6.8    7.3    6.6    4.6    6.9    6.9    6.9    6.8


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.033 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    15     5   109    99   100    56
 N I>3s    4     7     0     0    77    63    60    27
 <I>    67.4  55.4   0.3   0.3  37.6  48.3  22.2  30.7
 <I/s>   9.7  10.2   0.4   0.4   9.1   9.9   6.1   5.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.079      308
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.085      366

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.857491   3.861019  12.845434  90.0630  90.0177  90.0478
ZERR    1.00   0.000878   0.000821   0.003515   0.0196   0.0203   0.0178
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3945011-  274292       88       78       27    2.9    806783.87    22.65    0.048    0.053
   269483-  110572       99       90       27    3.3    160060.95     9.89    0.115    0.129
   105743-   45763       86       82       27    3.0     70891.01     5.94    0.142    0.148
    44332-   20861       83       81       27    3.0     31394.81     3.64    0.201    0.220
    20444-    9439       78       76       27    2.8     14057.09     2.37    0.277    0.317
     9337-    3783       73       73       27    2.7      5714.49     1.37    0.465    0.640
     3779-  -11725       83       82       33    2.5       982.89     0.31    0.841    1.436
------------------------------------------------------------------------------------------
  3945011-  -11725      590      562      195    2.9    155261.15     6.66    0.077    0.086
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.67      105       99       27             3.7    384528.41    14.12    0.032    0.031     0.037
1.66-1.23      109      104       27             3.9    177799.67     8.09    0.099    0.118     0.071
1.23-1.06      113      105       27             3.9    142668.05     6.92    0.084    0.099     0.095
1.05-0.93       81       75       27             2.8    103795.67     4.86    0.161    0.182     0.128
0.93-0.86       68       67       27             2.5     68631.04     3.27    0.168    0.150     0.173
0.86-0.80       67       65       27             2.4     34712.06     1.88    0.187    0.185     0.279
0.79-0.73       47       47       33             1.4     22934.07     1.56    0.216    0.226     0.377
------------------------------------------------------------------------------------------------------
 inf-0.73      590      562      195             2.9    155261.15     6.66    0.077    0.086     0.080
 inf-0.80      540      512      160             3.2    168001.38     7.16    0.076    0.084     0.076
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.67       99       28       27   96.4      3.7    384528.41    28.22    0.032    0.019
1.66-1.23      104       27       27  100.0      3.9    177799.67    17.85    0.099    0.049
1.23-1.06      105       27       27  100.0      3.9    142668.05    14.39    0.084    0.051
1.05-0.93       75       27       27  100.0      2.8    103795.67     8.37    0.161    0.089
0.93-0.86       67       27       27  100.0      2.5     68631.04     5.28    0.168    0.105
0.86-0.80       65       27       27  100.0      2.4     34712.06     2.90    0.187    0.172
0.79-0.73       47       47       33   70.2      1.4     22934.07     1.96    0.216    0.305
--------------------------------------------------------------------------------------------
 inf-0.73      562      210      195   92.9      2.9    155261.15    13.21    0.077    0.051
 inf-0.80      512      161      160   99.4      3.2    168001.38    14.30    0.076    0.048
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 19:55:51 2017)
ID: 2156; threads 26; handles 891; mem 411808.00 (811488.00)kB; time: 2d 21h 20m 34s

MEMORY INFO: Memory PF:982.0, Ph:989.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.0,peak PF: 507.8, WS: 225.7, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 19:55:51 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000043    0.000056    0.000017 )
      -0.061217   -0.141574   -0.029603   (  0.000036    0.000047    0.000015 )
      -0.144765    0.099426   -0.015623   (  0.000026    0.000034    0.000011 )
      3.86872 (    0.00081 )     3.86925 (    0.00090 )    12.88557 (    0.00353 )
     89.93104 (    0.02051 )    89.70881 (    0.01951 )    89.99474 (    0.01787 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 19:55:51 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000043    0.000056    0.000017 )
      -0.061217   -0.141574   -0.029603   (  0.000036    0.000047    0.000015 )
      -0.144765    0.099426   -0.015623   (  0.000026    0.000034    0.000011 )
   M - matrix:
       0.033749   -0.000028    0.000011   (  0.000012    0.000010    0.000003 )
      -0.000028    0.033810   -0.000003   (  0.000010    0.000016    0.000004 )
       0.000011   -0.000003    0.003049   (  0.000003    0.000004    0.000002 )
    unit cell:
       3.8687(8)  3.8692(9) 12.886(3)        
      89.93(2)   89.71(2)   89.995(18) 
      V = 192.88(8) 
    unit cell:
       3.8614(2)  3.8614(2) 12.8309(14)       
      90.0       90.0       90.0        
      V = 191.32(2) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
PROFFITPEAK info: 125 peaks in the peak location table
UB fit with 44 obs out of 53 (total:53,skipped:0) (83.02%)
   UB - matrix:
       0.096135    0.057094   -0.043710   (  0.000377    0.000274    0.000196 )
      -0.067046   -0.139491   -0.029549   (  0.000208    0.000152    0.000108 )
      -0.141863    0.104907   -0.015397   (  0.000169    0.000123    0.000088 )
   M - matrix:
       0.033862   -0.000041   -0.000037   (  0.000091    0.000052    0.000030 )
      -0.000041    0.033723    0.000011   (  0.000052    0.000059    0.000025 )
      -0.000037    0.000011    0.003021   (  0.000030    0.000025    0.000019 )
    unit cell:
       3.855(6)  3.862(5) 12.91(3)        
      90.06(15) 89.79(16) 89.93(12) 
      V = 192.1(7) 
UB fit with 44 obs out of 53 (total:53,skipped:0) (83.02%)
   UB - matrix:
       0.096135    0.057094   -0.043710   (  0.000377    0.000274    0.000196 )
      -0.067046   -0.139491   -0.029549   (  0.000208    0.000152    0.000108 )
      -0.141863    0.104907   -0.015397   (  0.000169    0.000123    0.000088 )
   M - matrix:
       0.033862   -0.000041   -0.000037   (  0.000091    0.000052    0.000030 )
      -0.000041    0.033723    0.000011   (  0.000052    0.000059    0.000025 )
      -0.000037    0.000011    0.003021   (  0.000030    0.000025    0.000019 )
    unit cell:
       3.855(6)  3.862(5) 12.91(3)        
      90.06(15) 89.79(16) 89.93(12) 
      V = 192.1(7) 
OTKP changes: 22 1 1 1 
OTKP changes: 22 1 1 1 
OTKP changes: 22 1 1 1 
   UB - matrix:
       0.095790    0.057056   -0.043784   (  0.000225    0.000216    0.000150 )
      -0.066601   -0.139367   -0.029858   (  0.000123    0.000118    0.000082 )
      -0.141114    0.104833   -0.015745   (  0.000107    0.000103    0.000071 )
   M - matrix:
       0.033525   -0.000046    0.000016   (  0.000055    0.000036    0.000021 )
      -0.000046    0.033669    0.000012   (  0.000036    0.000046    0.000019 )
       0.000016    0.000012    0.003056   (  0.000021    0.000019    0.000014 )
UB fit with 49 obs out of 53 (total:53,skipped:0) (92.45%)
    unit cell:
       3.874(4)  3.866(4) 12.83(2)       
      90.07(11) 90.09(12) 89.92(9) 
      V = 192.1(5) 
UB fit with 49 obs out of 53 (total:53,skipped:0) (92.45%)
   UB - matrix:
       0.095790    0.057056   -0.043784   (  0.000225    0.000216    0.000150 )
      -0.066601   -0.139367   -0.029858   (  0.000123    0.000118    0.000082 )
      -0.141114    0.104833   -0.015745   (  0.000107    0.000103    0.000071 )
   M - matrix:
       0.033525   -0.000046    0.000016   (  0.000055    0.000036    0.000021 )
      -0.000046    0.033669    0.000012   (  0.000036    0.000046    0.000019 )
       0.000016    0.000012    0.003056   (  0.000021    0.000019    0.000014 )
    unit cell:
       3.874(4)  3.866(4) 12.83(2)       
      90.07(11) 90.09(12) 89.92(9) 
      V = 192.1(5) 
OTKP changes: 22 1 1 1 
OTKP changes: 22 1 1 1 
OTKP changes: 22 1 1 1 
   UB - matrix:
       0.095790    0.057056   -0.043784   (  0.000225    0.000216    0.000150 )
      -0.066601   -0.139367   -0.029858   (  0.000123    0.000118    0.000082 )
      -0.141114    0.104833   -0.015745   (  0.000107    0.000103    0.000071 )
   M - matrix:
       0.033525   -0.000046    0.000016   (  0.000055    0.000036    0.000021 )
      -0.000046    0.033669    0.000012   (  0.000036    0.000046    0.000019 )
       0.000016    0.000012    0.003056   (  0.000021    0.000019    0.000014 )
UB fit with 49 obs out of 53 (total:53,skipped:0) (92.45%)
    unit cell:
       3.874(4)  3.866(4) 12.83(2)       
      90.07(11) 90.09(12) 89.92(9) 
      V = 192.1(5) 
53 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"
Run 2 Omega scan: (-41.000 - -16.000,25 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 237 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
12 of 64 peaks identified as outliers and rejected
52 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
52 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2.tabbin file
52 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |         5    |    0.876 ( 0.116)   |    0.743 ( 0.085)   |    4.316 ( 0.735)   |
  2.50- 2.07  |         5    |    1.015 ( 0.099)   |    0.626 ( 0.061)   |    3.684 ( 0.526)   |
  1.91- 1.71  |         5    |    0.855 ( 0.153)   |    0.738 ( 0.112)   |    3.257 ( 0.818)   |
  1.71- 1.60  |         5    |    0.877 ( 0.155)   |    0.766 ( 0.089)   |    3.520 ( 0.856)   |
  1.60- 1.36  |         5    |    0.987 ( 0.108)   |    0.615 ( 0.131)   |    2.852 ( 0.612)   |
  1.34- 1.23  |         5    |    0.881 ( 0.135)   |    0.601 ( 0.140)   |    3.115 ( 0.622)   |
  1.22- 1.17  |         5    |    0.806 ( 0.053)   |    0.697 ( 0.036)   |    3.136 ( 0.403)   |
  1.14- 1.07  |         5    |    0.786 ( 0.181)   |    0.638 ( 0.124)   |    2.797 ( 0.800)   |
  1.04- 0.91  |         5    |    0.773 ( 0.089)   |    0.620 ( 0.042)   |    3.452 ( 0.115)   |
  0.91- 0.76  |         7    |    0.742 ( 0.087)   |    0.592 ( 0.055)   |    2.802 ( 0.693)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |        52    |    0.855 ( 0.149)   |    0.661 ( 0.112)   |    3.274 ( 0.795)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
   UB - matrix:
       0.095668    0.057089   -0.043888   (  0.000060    0.000075    0.000050 )
      -0.066952   -0.139370   -0.029824   (  0.000051    0.000064    0.000043 )
      -0.141356    0.104814   -0.015596   (  0.000038    0.000047    0.000032 )
   M - matrix:
       0.033617   -0.000023    0.000003   (  0.000017    0.000014    0.000008 )
      -0.000023    0.033669    0.000016   (  0.000014    0.000022    0.000008 )
       0.000003    0.000016    0.003059   (  0.000008    0.000008    0.000005 )
    unit cell:
       3.8686(17)  3.8656(18) 12.825(8)       
      90.09(4)    90.02(4)    89.96(4)  
      V = 191.79(18) 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
   No constraint
   UB - matrix:
       0.095747    0.057104   -0.043892   (  0.000061    0.000076    0.000051 )
      -0.067044   -0.139375   -0.029766   (  0.000050    0.000062    0.000042 )
      -0.141458    0.104788   -0.015550   (  0.000031    0.000039    0.000026 )
   M - matrix:
       0.033673   -0.000011   -0.000007   (  0.000016    0.000013    0.000007 )
      -0.000011    0.033667    0.000013   (  0.000013    0.000021    0.000008 )
      -0.000007    0.000013    0.003054   (  0.000007    0.000008    0.000005 )
   Constraint
   UB - matrix:
       0.095747    0.057104   -0.043892   (  0.000061    0.000076    0.000051 )
      -0.067044   -0.139375   -0.029766   (  0.000050    0.000062    0.000042 )
      -0.141458    0.104788   -0.015550   (  0.000031    0.000039    0.000026 )
   M - matrix:
       0.033654    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033654    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003057   (  0.000000    0.000000    0.000004 )
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
    unit cell:
       3.8654(16)  3.8657(17) 12.834(8)       
      90.07(4)    89.96(4)    89.98(3)  
      V = 191.78(18) 
    unit cell:
       3.8664(3)  3.8664(3) 12.829(8)       
      90.0       90.0       90.0      
      V = 191.78(12) 

*** 3D peak analysis started - run 2 (2nd cycle) ***
Run 2 Omega scan: (-41.000 - -16.000,25 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 237 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
14 of 63 peaks identified as outliers and rejected
49 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
49 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2.tabbin file
49 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.51  |         5    |    0.888 ( 0.109)   |    0.751 ( 0.074)   |    4.145 ( 0.937)   |
  2.46- 1.85  |         5    |    0.982 ( 0.159)   |    0.617 ( 0.068)   |    3.381 ( 0.810)   |
  1.71- 1.67  |         5    |    0.775 ( 0.101)   |    0.739 ( 0.063)   |    3.150 ( 0.625)   |
  1.60- 1.43  |         5    |    1.034 ( 0.069)   |    0.676 ( 0.158)   |    3.082 ( 0.940)   |
  1.43- 1.28  |         5    |    0.842 ( 0.168)   |    0.607 ( 0.157)   |    3.343 ( 0.858)   |
  1.26- 1.20  |         5    |    0.860 ( 0.084)   |    0.650 ( 0.112)   |    3.084 ( 0.579)   |
  1.17- 1.07  |         5    |    0.847 ( 0.148)   |    0.660 ( 0.125)   |    3.089 ( 0.655)   |
  1.07- 0.95  |         5    |    0.701 ( 0.134)   |    0.620 ( 0.059)   |    2.788 ( 0.683)   |
  0.91- 0.86  |         5    |    0.729 ( 0.073)   |    0.600 ( 0.031)   |    3.112 ( 0.500)   |
  0.86- 0.76  |         4    |    0.761 ( 0.078)   |    0.582 ( 0.063)   |    2.704 ( 0.769)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.76  |        49    |    0.844 ( 0.156)   |    0.652 ( 0.114)   |    3.198 ( 0.837)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.5  |        23    |    1.295 ( 0.402)   |    0.789 ( 0.084)   |    3.322 ( 0.814)   |
 12.9-17.7  |        23    |    1.532 ( 0.636)   |    0.804 ( 0.088)   |    3.098 ( 1.048)   |
 17.7-23.0  |        23    |    1.538 ( 0.697)   |    0.768 ( 0.121)   |    3.109 ( 0.726)   |
 23.2-25.4  |        23    |    1.472 ( 0.633)   |    0.720 ( 0.092)   |    2.965 ( 1.019)   |
 25.5-28.2  |        23    |    1.344 ( 0.466)   |    0.700 ( 0.098)   |    2.849 ( 1.031)   |
 28.4-32.0  |        23    |    1.361 ( 0.468)   |    0.676 ( 0.111)   |    2.797 ( 0.681)   |
 32.2-35.2  |        23    |    1.409 ( 0.667)   |    0.656 ( 0.096)   |    2.808 ( 0.881)   |
 35.4-37.9  |        23    |    1.217 ( 0.408)   |    0.608 ( 0.126)   |    2.068 ( 0.930)   |
 38.0-42.2  |        23    |    1.543 ( 0.635)   |    0.621 ( 0.118)   |    2.604 ( 1.198)   |
 42.3-47.7  |        24    |    1.396 ( 0.494)   |    0.534 ( 0.096)   |    2.684 ( 0.858)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-47.7  |       231    |    1.411 ( 0.570)   |    0.687 ( 0.132)   |    2.830 ( 0.986)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0020 b=1.10
 e2 dimension: a=-0.0115 b=1.38
 e3 dimension: a=-0.0064 b=1.23

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3103 lp-corr:      2280
Maximum peak integral for reflections I/sig<=    100 - raw:    415351 lp-corr:    101471
Maximum peak integral for reflections I/sig<=  10000 - raw:    725430 lp-corr:    205755
PROFFITPEAK - Finished at Mon May 08 19:55:58 2017
PROFFITMAIN - Started at Mon May 08 19:55:58 2017
OTKP changes: 230 2 2 2 
OTKP changes: 230 2 2 2 
OTKP changes: 230 2 2 2 
   No constraint
   UB - matrix:
       0.095220    0.057199   -0.043823   (  0.000039    0.000052    0.000018 )
      -0.067262   -0.139323   -0.029629   (  0.000027    0.000036    0.000013 )
      -0.141641    0.104790   -0.015403   (  0.000021    0.000029    0.000010 )
   M - matrix:
       0.033653   -0.000025    0.000002   (  0.000010    0.000008    0.000003 )
      -0.000025    0.033664    0.000007   (  0.000008    0.000013    0.000003 )
       0.000002    0.000007    0.003036   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095220    0.057199   -0.043823   (  0.000039    0.000052    0.000018 )
      -0.067262   -0.139323   -0.029629   (  0.000027    0.000036    0.000013 )
      -0.141641    0.104790   -0.015403   (  0.000021    0.000029    0.000010 )
   M - matrix:
       0.033631    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033631    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 230 obs out of 231 (total:231,skipped:0) (99.57%)
    unit cell:
       3.8665(7)  3.8659(7) 12.874(3)        
      90.041(18) 90.010(18) 89.958(16) 
      V = 192.43(7) 
    unit cell:
       3.86854(16)  3.86854(16) 12.8582(13)       
      90.0         90.0         90.0        
      V = 192.43(2) 
Run 1 has been already processed

*** 3D integration started - run 2 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
UB fit with 49 obs out of 49 (total:49,skipped:0) (100.00%)
   UB - matrix:
       0.095694    0.057084   -0.043872   (  0.000051    0.000063    0.000044 )
      -0.067148   -0.139416   -0.029737   (  0.000042    0.000052    0.000036 )
      -0.141534    0.104785   -0.015522   (  0.000029    0.000036    0.000025 )
   M - matrix:
       0.033698   -0.000007   -0.000005   (  0.000014    0.000011    0.000007 )
      -0.000007    0.033675    0.000015   (  0.000011    0.000018    0.000007 )
      -0.000005    0.000015    0.003050   (  0.000007    0.000007    0.000004 )
    unit cell:
       3.8639(14)  3.8652(14) 12.843(7)       
      90.08(4)    89.97(4)    89.99(3)  
      V = 191.81(15) 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
   No constraint
   UB - matrix:
       0.095586    0.057041   -0.043833   (  0.000049    0.000061    0.000042 )
      -0.067101   -0.139352   -0.029730   (  0.000042    0.000052    0.000036 )
      -0.141455    0.104743   -0.015517   (  0.000028    0.000035    0.000024 )
   M - matrix:
       0.033649   -0.000013    0.000000   (  0.000014    0.000011    0.000006 )
      -0.000013    0.033644    0.000017   (  0.000011    0.000018    0.000007 )
       0.000000    0.000017    0.003046   (  0.000006    0.000007    0.000004 )
   Constraint
   UB - matrix:
       0.095586    0.057041   -0.043833   (  0.000049    0.000061    0.000042 )
      -0.067101   -0.139352   -0.029730   (  0.000042    0.000052    0.000036 )
      -0.141455    0.104743   -0.015517   (  0.000028    0.000035    0.000024 )
   M - matrix:
       0.033635    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033635    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003051   (  0.000000    0.000000    0.000004 )
UB fit with 49 obs out of 49 (total:49,skipped:0) (100.00%)
    unit cell:
       3.8667(14)  3.8670(14) 12.852(7)       
      90.10(4)    90.00(3)    89.98(3)  
      V = 192.17(15) 
    unit cell:
       3.8680(3)  3.8680(3) 12.844(7)       
      90.0       90.0       90.0      
      V = 192.17(11) 
Run 2 Omega scan: (-41.000 - -16.000,25 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 300 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 2) *******
   No constraint
   UB - matrix:
       0.095586    0.057041   -0.043833   (  0.000049    0.000061    0.000042 )
      -0.067101   -0.139352   -0.029730   (  0.000042    0.000052    0.000036 )
      -0.141455    0.104743   -0.015517   (  0.000028    0.000035    0.000024 )
   M - matrix:
       0.033649   -0.000013    0.000000   (  0.000014    0.000011    0.000006 )
      -0.000013    0.033644    0.000017   (  0.000011    0.000018    0.000007 )
       0.000000    0.000017    0.003046   (  0.000006    0.000007    0.000004 )
   Constraint
   UB - matrix:
       0.095586    0.057041   -0.043833   (  0.000049    0.000061    0.000042 )
      -0.067101   -0.139352   -0.029730   (  0.000042    0.000052    0.000036 )
      -0.141455    0.104743   -0.015517   (  0.000028    0.000035    0.000024 )
   M - matrix:
       0.033635    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033635    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003051   (  0.000000    0.000000    0.000004 )
UB fit with 49 obs out of 49 (total:49,skipped:0) (100.00%)
    unit cell:
       3.8667(14)  3.8670(14) 12.852(7)       
      90.10(4)    90.00(3)    89.98(3)  
      V = 192.17(15) 
    unit cell:
       3.8680(3)  3.8680(3) 12.844(7)       
      90.0       90.0       90.0      
      V = 192.17(11) 
*** End best per run unit cell (run 2) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095299    0.057296   -0.043914   (  0.000038    0.000050    0.000017 )
      -0.067323   -0.139563   -0.029671   (  0.000030    0.000040    0.000014 )
      -0.141823    0.104897   -0.015431   (  0.000025    0.000033    0.000012 )
   M - matrix:
       0.033728   -0.000021    0.000001   (  0.000011    0.000009    0.000003 )
      -0.000021    0.033764    0.000006   (  0.000009    0.000014    0.000004 )
       0.000001    0.000006    0.003047   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095299    0.057296   -0.043914   (  0.000038    0.000050    0.000017 )
      -0.067323   -0.139563   -0.029671   (  0.000030    0.000040    0.000014 )
      -0.141823    0.104897   -0.015431   (  0.000025    0.000033    0.000012 )
   M - matrix:
       0.033702    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033702    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003057   (  0.000000    0.000000    0.000001 )
UB fit with 230 obs out of 231 (total:231,skipped:0) (99.57%)
    unit cell:
       3.8622(8)  3.8601(8) 12.850(3)        
      90.035(19) 90.006(19) 89.965(17) 
      V = 191.58(8) 
    unit cell:
       3.8642(2)  3.8642(2) 12.830(2)       
      90.0       90.0       90.0      
      V = 191.58(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 3 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
703 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 19:56:00 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - -16.000,25 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1646.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-866.5391 max=410529.1710
PROFFIT INFO: background sum: min=-241.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2009.0000 max=16208.0000
PROFFIT INFO: num of signal pixels: min=274 max=2117
PROFFIT INFO: Inet: min=-7259.4009 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.05 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       63     128     187     225     262     342     459     591     665     696     702
Percent      9.0    18.2    26.6    32.1    37.3    48.7    65.4    84.2    94.7    99.1   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          702     99.86 (completely separated)
 10- 20            1      0.14
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          703    100.00%
Overall                   0.04% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    457487            70       1100249.81          71.83     100.00
    443753-    189203            70        296529.88          37.12     100.00
    183786-    107526            70        138770.86          23.13     100.00
    107299-     65891            70         85146.33          15.78     100.00
     63804-     35854            70         49270.41          11.19     100.00
     35650-     20819            70         27409.07           7.08     100.00
     20495-     10571            70         14425.95           3.88      51.43
     10405-      5176            70          7651.98           2.23      25.71
      5146-       730            70          3045.40           1.02       4.29
       673-     -7259            72         -2250.31          -0.51       0.00
------------------------------------------------------------------------------------
   4926351-     -7259           702        171528.43          17.22      67.95
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            70        583408.10          48.22       87.14
      1.87-      1.60            70        242992.08          27.43       90.00
      1.60-      1.33            70        233106.01          22.18       84.29
      1.33-      1.20            70        111732.94          14.83       71.43
      1.20-      1.10            70        195328.35          21.98       87.14
      1.10-      1.01            70        112279.59          13.80       82.86
      1.01-      0.93            70         87632.19           9.01       58.57
      0.93-      0.87            70         52563.39           6.21       45.71
      0.87-      0.81            70         82634.91           6.84       47.14
      0.81-      0.73            72         17993.44           2.18       26.39
------------------------------------------------------------------------------------
      6.40-      0.73           702        171528.43          17.22       67.95
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:56:00 2017
Sorting 702 observations
101 unique observations with >     7.00 F2/sig(F2)
702 observations in 2 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2      22     130
Total number of frames 130
Maximum number of 101 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
702 observations in 2 runs
Run #  start #  end #  total #
    1       0      54      55
    2       1      11      66
Total number of frames 66
Number of detector regions 16
Observations within the detector region: min=13 (region #1), max=88 (region #7), average=43.9
380 observations >     7.00 F2/sig(F2)
380 observations in 2 runs
Run #  start #  end #  total #
    1       1      54      54
    2       1      11      65
Total number of frames 65
Observations within the detector region: min=7 (region #1), max=49 (region #10), average=23.8
Removing 'redundancy=1' reflections
Average redundancy: 3.6 (Out of 380 removed 27 = 353, unique = 98)
353 observations in 2 runs
Run #  start #  end #  total #
    1       1      54      54
    2       1      11      65
Total number of frames 65
Observations within the detector region: min=7 (region #1), max=45 (region #6), average=22.1
98 unique data precomputed (should be 98)
98 unique data with 353 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.6 (Out of 353 removed 0 = 353, unique = 98)
98 unique data precomputed (should be 98)
98 unique data with 353 observations
RMS deviation of equivalent data = 0.20936
Rint = 0.14596
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.13983,  wR=   0.23135
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13052,  wR=   0.20022,  Acormin=0.631,  Acormax=1.167, Acor_av=0.823
 F test:    Probability=0.824, F=     1.125
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13189,  wR=   0.20508,  Acormin=0.480,  Acormax=1.167, Acor_av=0.735
 F test:    Probability=0.748, F=     1.089
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.10721,  wR=   0.16902,  Acormin=0.361,  Acormax=1.283, Acor_av=0.596
 F test:    Probability=1.000, F=     1.607
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.09963,  wR=   0.16418,  Acormin=0.322,  Acormax=1.226, Acor_av=0.596
 F test:    Probability=1.000, F=     1.838
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08699,  wR=   0.14763,  Acormin=0.289,  Acormax=1.106, Acor_av=0.524
 F test:    Probability=1.000, F=     2.339
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.09501,  wR=   0.15376,  Acormin=0.358,  Acormax=1.315, Acor_av=0.597
 F test:    Probability=1.000, F=     1.935
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.08669,  wR=   0.14563,  Acormin=0.361,  Acormax=1.295, Acor_av=0.605
 F test:    Probability=1.000, F=     2.294
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.07930,  wR=   0.13745,  Acormin=0.318,  Acormax=1.150, Acor_av=0.559
 F test:    Probability=1.000, F=     2.656
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.07362,  wR=   0.12617,  Acormin=0.279,  Acormax=1.276, Acor_av=0.593
 F test:    Probability=1.000, F=     2.926
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.07133,  wR=   0.12313,  Acormin=0.279,  Acormax=1.683, Acor_av=0.623
 F test:    Probability=1.000, F=     3.177
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.06969,  wR=   0.12084,  Acormin=0.297,  Acormax=1.626, Acor_av=0.625
 F test:    Probability=1.000, F=     3.281
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.06897,  wR=   0.11635,  Acormin=0.244,  Acormax=1.515, Acor_av=0.625
 F test:    Probability=1.000, F=     3.236
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.06593,  wR=   0.10952,  Acormin=0.140,  Acormax=1.633, Acor_av=0.645
 F test:    Probability=1.000, F=     3.347
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.06379,  wR=   0.10224,  Acormin=0.197,  Acormax=1.643, Acor_av=0.670
 F test:    Probability=1.000, F=     3.291

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.15706
There are 65 active scales (one needs to be fixed)
Refinement control: frame scale #14 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.01064
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 93 pars with 4371 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.20936
Using Levenberg-Marquardt:    0.00010
New wR=   0.13140
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.14596 with corrections    0.09042
Rint for all data:        0.15706 with corrections    0.10352
0 observations identified as outliers and rejected
Cycle 2
wR=   0.13140
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.13746
Using Levenberg-Marquardt:    0.10000
New wR=   0.12531
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.14596 with corrections    0.08434
Rint for all data:        0.15706 with corrections    0.09802
0 observations identified as outliers and rejected
Cycle 3
wR=   0.12531
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.12487
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.14596 with corrections    0.08517
Rint for all data:        0.15706 with corrections    0.09895
0 observations identified as outliers and rejected
Cycle 4
wR=   0.12487
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.12481
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.14596 with corrections    0.08561
Rint for all data:        0.15706 with corrections    0.09941
Final wR=   0.12481
Final frame scales: Min=  0.6177 Max=  1.1827
Final detector scales: Min=  0.9435 Max=  1.1277
Final absorption correction factors: Amin=  0.7121 Amax=  1.5629
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-14129.3389 max=3901342.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=543.5490 max=26182.3984

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/2 frame:2/110
702 reflections read from tmp file
172 reflections are rejected (97 as outliers, 75 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7+
Number of groups:       0     83     47     20     15      9      2

Initial Chi^2=   2.42197
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.89729
Current error model SIG(F2)^2 = 318.03*I_RAW +  77.73*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99053
Current error model SIG(F2)^2 = 263.68*I_RAW +  94.28*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99640
Current error model SIG(F2)^2 = 250.33*I_RAW + 106.99*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99865
Current error model SIG(F2)^2 = 244.69*I_RAW + 112.86*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99948
Current error model SIG(F2)^2 = 242.41*I_RAW + 115.34*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99980
Current error model SIG(F2)^2 = 241.50*I_RAW + 116.35*I_BACK+(0.00000*<F2>)^2
Cycle 7, Chi^2=   0.99992
Current error model SIG(F2)^2 = 241.14*I_RAW + 116.76*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 = 241.14*I_RAW + 116.76*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3901342-    412798            70        983064.83          30.73     100.00
    412080-    184344            70        279411.03          15.33     100.00
    180890-    107972            70        134503.26          10.18     100.00
    107962-     62401            70         83602.27           7.44     100.00
     62304-     34808            70         48239.33           5.57      98.57
     34371-     19775            70         27035.82           3.91      65.71
     19388-     10090            70         14353.69           2.51      28.57
     10083-      5369            70          7402.43           1.68       2.86
      5312-       703            70          3098.05           0.96       0.00
       667-    -14129            72         -2789.74          -0.52       0.00
------------------------------------------------------------------------------------
   3901342-    -14129           702        157334.60           7.75      59.40
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            70        514015.17          20.71       85.71
      1.87-      1.60            70        225049.26          12.02       75.71
      1.60-      1.33            70        210795.51           9.87       78.57
      1.33-      1.20            70        101409.83           6.68       60.00
      1.20-      1.10            70        178963.29           9.76       80.00
      1.10-      1.01            70        106932.26           6.38       72.86
      1.01-      0.93            70         88857.48           4.34       50.00
      0.93-      0.87            70         50920.03           3.12       40.00
      0.87-      0.81            70         81054.40           3.41       35.71
      0.81-      0.73            72         19292.80           1.44       16.67
------------------------------------------------------------------------------------
      6.40-      0.73           702        157334.60           7.75       59.40
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            70        514015.17          20.71       85.71
      6.40-      1.60           140        369532.22          16.36       80.71
      6.40-      1.33           210        316619.98          14.20       80.00
      6.40-      1.20           280        262817.44          12.32       75.00
      6.40-      1.10           350        246046.61          11.81       76.00
      6.40-      1.01           420        222860.89          10.90       75.48
      6.40-      0.93           490        203717.54           9.97       71.84
      6.40-      0.87           560        184617.85           9.11       67.86
      6.40-      0.81           630        173110.80           8.48       64.29
      6.40-      0.73           702        157334.60           7.75       59.40
------------------------------------------------------------------------------------
      6.40-      0.73           702        157334.60           7.75       59.40
 
Scale applied to data: s=0.256 (maximum obs:3901342.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.100; Rsigma      0.072:  data 702  -> merged 256
With outlier rejection...
Rint      0.070; Rsigma      0.072:  data 664  -> merged 256
Rejected total: 38, method kkm 38, method Blessing 0

Completeness
direct cell (a, b, c) = (3.864, 3.864, 12.830), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.726791, 6.415059


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.85 -    1.87       20       21     3.60    95.24       72
   1.85 -    1.43       21       21     4.52   100.00       95
   1.43 -    1.23       21       21     3.52   100.00       74
   1.23 -    1.14       21       21     3.48   100.00       73
   1.12 -    1.04       21       21     3.10   100.00       65
   1.04 -    0.96       21       21     2.24   100.00       47
   0.96 -    0.92       21       21     2.19   100.00       46
   0.92 -    0.88       21       21     2.29   100.00       48
   0.88 -    0.85       21       21     2.00   100.00       42
   0.84 -    0.80       28       28     1.75   100.00       49
 ---------------------------------------------------------------
  12.85 -    0.80      216      217     2.83    99.54      611
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:56:01 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.862200   3.860143  12.849981  90.0350  90.0057  89.9648 

     664 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.61


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    324    329    339    334    496    454    448    664


N (int>3sigma) =      0    190    198    214    165    301    256    256    387


Mean intensity =    0.0   40.6   37.4   29.0   15.6   35.6   43.4   43.7   40.3


Mean int/sigma =    0.0    7.9    7.5    7.1    4.6    7.5    7.7    7.7    7.6

Lattice type: P chosen          Volume:       191.58

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.860    3.862   12.850   89.99   89.96   89.96 

Niggli form:     a.a =    14.901      b.b =    14.917      c.c =   165.122
                 b.c =     0.005      a.c =     0.030      a.b =     0.009 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.036    TETRAGONAL P-lattice R(int) = 0.070 [   408] Vol =    191.6
Cell:    3.860   3.862  12.850   89.99   89.96   89.96    Volume:       191.58
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.039  ORTHORHOMBIC C-lattice R(int) = 0.064 [   377] Vol =    383.2
Cell:    5.462   5.459  12.850   90.02   89.97   89.97    Volume:       383.15
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.032  ORTHORHOMBIC P-lattice R(int) = 0.070 [   375] Vol =    191.6
Cell:    3.860   3.862  12.850   89.99   89.96   89.96    Volume:       191.58
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.030    MONOCLINIC C-lattice R(int) = 0.059 [   273] Vol =    191.6
Cell:    5.462   5.459  12.850   90.02   90.03   90.03    Volume:       383.15
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.035    MONOCLINIC C-lattice R(int) = 0.059 [   273] Vol =    191.6
Cell:    5.462   5.459  12.850   89.98   90.03   89.97    Volume:       383.15
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.010    MONOCLINIC P-lattice R(int) = 0.055 [   265] Vol =    191.6
Cell:    3.860   3.862  12.850   90.01   90.03   89.96    Volume:       191.58
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.031    MONOCLINIC P-lattice R(int) = 0.050 [   259] Vol =    191.6
Cell:    3.860  12.850   3.862   89.99   90.04   90.03    Volume:       191.58
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.032    MONOCLINIC P-lattice R(int) = 0.068 [   275] Vol =    191.6
Cell:    3.862   3.860  12.850   90.03   90.01   89.96    Volume:       191.58
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.044 [   153] Vol =    191.6
Cell:    3.860   3.862  12.850   89.99   89.96   89.96    Volume:       191.58
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    329    324    339    334    496    454    448    664


N (int>3sigma) =      0    198    190    214    165    301    256    256    387


Mean intensity =    0.0   37.4   40.6   29.0   15.6   35.6   43.4   43.7   40.3


Mean int/sigma =    0.0    7.5    7.9    7.1    4.6    7.5    7.7    7.7    7.6


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.067 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    21     5   116   103   105    69
 N I>3s    4     7     0     0    83    66    63    32
 <I>    67.7  56.0  -0.0   0.3  40.3  51.4  20.9  28.9
 <I/s>  10.4  11.0   0.2   0.4   9.9  10.8   6.2   5.8


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.070      396
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.075      454

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.860143   3.862200  12.849981  89.9943  89.9650  89.9648
ZERR    1.00   0.000805   0.000781   0.003323   0.0186   0.0189   0.0166
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3884627-  353850       84       79       25    3.2    900004.54    28.78    0.043    0.047
   333564-  130239       82       68       25    2.7    229378.70    13.62    0.066    0.071
   128586-   87315       80       75       25    3.0    111716.50     9.07    0.147    0.179
    87008-   51426       73       70       25    2.8     64419.42     6.36    0.144    0.169
    51245-   27265       67       65       25    2.6     35331.72     4.42    0.199    0.231
    27144-   17847       56       53       25    2.1     21300.87     3.16    0.240    0.274
    17466-   10081       62       62       25    2.5     13366.48     2.43    0.343    0.414
    10000-    4924       62       61       25    2.4      6541.27     1.60    0.297    0.355
     4710-    1762       54       51       25    2.0      2612.64     0.68    0.686    0.929
     1718-   -9295       82       80       31    2.6      -796.91    -0.13    0.875    1.372
------------------------------------------------------------------------------------------
  3884627-   -9295      702      664      256    2.6    157091.79     7.61    0.070    0.080
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.73       98       92       25             3.7    434063.38    18.23    0.030    0.030     0.029
1.71-1.34      113      109       25             4.4    218505.78    10.39    0.068    0.060     0.055
1.34-1.17       99       92       26             3.5    101223.91     6.81    0.094    0.100     0.098
1.17-1.06       85       78       25             3.1    151715.02     7.93    0.084    0.096     0.082
1.05-0.96       63       58       26             2.2    135727.90     6.40    0.134    0.141     0.101
0.96-0.91       61       57       25             2.3     56531.25     3.51    0.163    0.186     0.174
0.91-0.86       58       54       25             2.2     89822.44     3.69    0.105    0.101     0.128
0.86-0.82       47       47       25             1.9     37113.88     2.31    0.160    0.165     0.262
0.82-0.77       43       42       25             1.7     21837.47     1.47    0.180    0.183     0.347
0.77-0.73       35       35       29             1.2     23005.06     1.61    0.636    0.677     0.366
------------------------------------------------------------------------------------------------------
 inf-0.73      702      664      256             2.6    157091.79     7.61    0.070    0.080     0.072
 inf-0.80      649      611      216             2.8    168669.93     8.12    0.069    0.079     0.068
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.73       92       26       25   96.2      3.7    434063.38    38.62    0.030    0.014
1.71-1.34      109       25       25  100.0      4.4    218505.78    20.81    0.068    0.026
1.34-1.17       92       26       26  100.0      3.5    101223.91    12.69    0.094    0.054
1.17-1.06       78       25       25  100.0      3.1    151715.02    14.84    0.084    0.050
1.05-0.96       58       26       26  100.0      2.2    135727.90     9.66    0.134    0.064
0.96-0.91       57       25       25  100.0      2.3     56531.25     5.49    0.163    0.117
0.91-0.86       54       25       25  100.0      2.2     89822.44     5.54    0.105    0.074
0.86-0.82       47       25       25  100.0      1.9     37113.88     3.21    0.160    0.182
0.82-0.77       42       32       25   78.1      1.7     21837.47     1.98    0.180    0.251
0.77-0.73       35       55       29   52.7      1.2     23005.06     1.65    0.636    0.849
--------------------------------------------------------------------------------------------
 inf-0.73      664      290      256   88.3      2.6    157091.79    14.47    0.070    0.046
 inf-0.80      611      217      216   99.5      2.8    168669.93    15.56    0.069    0.045
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095299    0.057296   -0.043914   (  0.000038    0.000050    0.000017 )
      -0.067323   -0.139563   -0.029671   (  0.000030    0.000040    0.000014 )
      -0.141823    0.104897   -0.015431   (  0.000025    0.000033    0.000012 )
   M - matrix:
       0.033728   -0.000021    0.000001   (  0.000011    0.000009    0.000003 )
      -0.000021    0.033764    0.000006   (  0.000009    0.000014    0.000004 )
       0.000001    0.000006    0.003047   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095299    0.057296   -0.043914   (  0.000038    0.000050    0.000017 )
      -0.067323   -0.139563   -0.029671   (  0.000030    0.000040    0.000014 )
      -0.141823    0.104897   -0.015431   (  0.000025    0.000033    0.000012 )
   M - matrix:
       0.033702    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033702    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003057   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8622(8)  3.8601(8) 12.850(3)        
      90.035(19) 90.006(19) 89.965(17) 
      V = 191.58(8) 
    unit cell:
       3.8642(2)  3.8642(2) 12.830(2)       
      90.0       90.0       90.0      
      V = 191.58(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - -16.000,25 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1646.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-866.5391 max=410529.1710
PROFFIT INFO: background sum: min=-241.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2009.0000 max=16208.0000
PROFFIT INFO: num of signal pixels: min=274 max=2117
PROFFIT INFO: Inet: min=-7259.4009 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.05 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      126     256     374     450     524     684     918    1182    1330    1392    1404
Percent      9.0    18.2    26.6    32.1    37.3    48.7    65.4    84.2    94.7    99.1   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          702     99.86 (completely separated)
 10- 20            1      0.14
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          703    100.00%
Overall                   0.04% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    457487            70       1100249.81          71.83     100.00
    443753-    189203            70        296529.88          37.12     100.00
    183786-    107526            70        138770.86          23.13     100.00
    107299-     65891            70         85146.33          15.78     100.00
     63804-     35854            70         49270.41          11.19     100.00
     35650-     20819            70         27409.07           7.08     100.00
     20495-     10571            70         14425.95           3.88      51.43
     10405-      5176            70          7651.98           2.23      25.71
      5146-       730            70          3045.40           1.02       4.29
       673-     -7259            72         -2250.31          -0.51       0.00
------------------------------------------------------------------------------------
   4926351-     -7259           702        171528.43          17.22      67.95
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            70        583408.10          48.22       87.14
      1.87-      1.60            70        242992.08          27.43       90.00
      1.60-      1.33            70        233106.01          22.18       84.29
      1.33-      1.20            70        111732.94          14.83       71.43
      1.20-      1.10            70        195328.35          21.98       87.14
      1.10-      1.01            70        112279.59          13.80       82.86
      1.01-      0.93            70         87632.19           9.01       58.57
      0.93-      0.87            70         52563.39           6.21       45.71
      0.87-      0.81            70         82634.91           6.84       47.14
      0.81-      0.73            72         17993.44           2.18       26.39
------------------------------------------------------------------------------------
      6.40-      0.73           702        171528.43          17.22       67.95
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:56:01 2017
Sorting 702 observations
74 unique observations with >     7.00 F2/sig(F2)
702 observations in 2 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2      22     130
Total number of frames 130
Maximum number of 74 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
702 observations in 2 runs
Run #  start #  end #  total #
    1       0      54      55
    2       1      11      66
Total number of frames 66
Number of detector regions 16
Observations within the detector region: min=13 (region #1), max=88 (region #7), average=43.9
380 observations >     7.00 F2/sig(F2)
380 observations in 2 runs
Run #  start #  end #  total #
    1       1      54      54
    2       1      11      65
Total number of frames 65
Observations within the detector region: min=7 (region #1), max=49 (region #10), average=23.8
Removing 'redundancy=1' reflections
Average redundancy: 4.5 (Out of 380 removed 14 = 366, unique = 82)
366 observations in 2 runs
Run #  start #  end #  total #
    1       1      54      54
    2       1      11      65
Total number of frames 65
Observations within the detector region: min=7 (region #1), max=45 (region #6), average=22.9
82 unique data precomputed (should be 82)
82 unique data with 366 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.5 (Out of 366 removed 0 = 366, unique = 82)
82 unique data precomputed (should be 82)
82 unique data with 366 observations
RMS deviation of equivalent data = 0.21570
Rint = 0.14782
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14172,  wR=   0.23790
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13160,  wR=   0.20859,  Acormin=0.626,  Acormax=1.175, Acor_av=0.822
 F test:    Probability=0.862, F=     1.139
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13993,  wR=   0.21445,  Acormin=0.442,  Acormax=1.169, Acor_av=0.723
 F test:    Probability=0.000, F=     0.997
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.11273,  wR=   0.17849,  Acormin=0.351,  Acormax=1.247, Acor_av=0.588
 F test:    Probability=1.000, F=     1.502
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.11033,  wR=   0.17389,  Acormin=0.299,  Acormax=1.159, Acor_av=0.577
 F test:    Probability=1.000, F=     1.551
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.09330,  wR=   0.15315,  Acormin=0.272,  Acormax=0.995, Acor_av=0.498
 F test:    Probability=1.000, F=     2.112
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.10046,  wR=   0.16314,  Acormin=0.340,  Acormax=1.289, Acor_av=0.574
 F test:    Probability=1.000, F=     1.800
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.09669,  wR=   0.15648,  Acormin=0.337,  Acormax=1.244, Acor_av=0.578
 F test:    Probability=1.000, F=     1.921
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.08474,  wR=   0.14541,  Acormin=0.287,  Acormax=1.062, Acor_av=0.523
 F test:    Probability=1.000, F=     2.431
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.08112,  wR=   0.12982,  Acormin=0.260,  Acormax=1.271, Acor_av=0.562
 F test:    Probability=1.000, F=     2.534
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.07714,  wR=   0.12775,  Acormin=0.287,  Acormax=1.669, Acor_av=0.601
 F test:    Probability=1.000, F=     2.850
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.07659,  wR=   0.12549,  Acormin=0.288,  Acormax=1.574, Acor_av=0.598
 F test:    Probability=1.000, F=     2.855
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.07468,  wR=   0.12148,  Acormin=0.251,  Acormax=1.451, Acor_av=0.591
 F test:    Probability=1.000, F=     2.914
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.07121,  wR=   0.11409,  Acormin=0.149,  Acormax=1.526, Acor_av=0.611
 F test:    Probability=1.000, F=     3.051
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.06753,  wR=   0.10707,  Acormin=0.179,  Acormax=1.531, Acor_av=0.636
 F test:    Probability=1.000, F=     3.159

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.15985
There are 65 active scales (one needs to be fixed)
Refinement control: frame scale #14 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.01045
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 93 pars with 4371 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.21570
Using Levenberg-Marquardt:    0.00010
New wR=   0.13691
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.14782 with corrections    0.09150
Rint for all data:        0.15985 with corrections    0.10540
0 observations identified as outliers and rejected
Cycle 2
wR=   0.13691
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.13042
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.14782 with corrections    0.08969
Rint for all data:        0.15985 with corrections    0.10380
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13042
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.12967
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.14782 with corrections    0.08942
Rint for all data:        0.15985 with corrections    0.10362
0 observations identified as outliers and rejected
Cycle 4
wR=   0.12967
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.12958
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.14782 with corrections    0.08965
Rint for all data:        0.15985 with corrections    0.10387
Final wR=   0.12958
Final frame scales: Min=  0.6349 Max=  1.2532
Final detector scales: Min=  0.9421 Max=  1.1644
Final absorption correction factors: Amin=  0.7272 Amax=  1.5058
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
4 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-11921.3242 max=4020610.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=559.1639 max=26872.8359
PROFFIT INFO: 12 observations on 'bad frames' rejected

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/2 frame:3/110
690 reflections read from tmp file
138 reflections are rejected (98 as outliers, 40 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     51     43     18     16      8      5      0      6      3

Initial Chi^2=   2.32772
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.93481
Current error model SIG(F2)^2 = 313.75*I_RAW +  57.26*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99114
Current error model SIG(F2)^2 = 275.71*I_RAW +  72.66*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99654
Current error model SIG(F2)^2 = 265.22*I_RAW +  81.52*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99864
Current error model SIG(F2)^2 = 260.88*I_RAW +  85.44*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99946
Current error model SIG(F2)^2 = 259.11*I_RAW +  87.09*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99978
Current error model SIG(F2)^2 = 258.39*I_RAW +  87.77*I_BACK+(0.00000*<F2>)^2
Cycle 7, Chi^2=   0.99991
Current error model SIG(F2)^2 = 258.10*I_RAW +  88.04*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99991
Final error model SIG(F2)^2 = 258.10*I_RAW +  88.04*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4020610-    438846            69       1016139.01          29.78     100.00
    430679-    189995            69        289331.61          14.97     100.00
    186282-    111797            69        139604.00          10.15     100.00
    110821-     63670            69         86738.11           7.45     100.00
     63594-     36771            69         49889.56           5.43      97.10
     36214-     20612            69         28313.50           3.94      69.57
     20595-     10305            69         15170.40           2.60      30.43
     10245-      5619            69          7813.13           1.77       4.35
      5548-      1112            69          3402.22           1.05       0.00
      1098-    -11921            69         -1887.58          -0.41       0.00
------------------------------------------------------------------------------------
   4020610-    -11921           690        163451.40           7.67      60.14
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            69        535518.71          20.23       85.51
      1.91-      1.60            69        231033.69          11.80       76.81
      1.60-      1.33            69        218984.84           9.70       78.26
      1.33-      1.20            69        104339.54           6.65       60.87
      1.20-      1.10            69        184475.15           9.61       82.61
      1.10-      1.01            69        110591.57           6.32       73.91
      1.01-      0.93            69         91796.52           4.34       50.72
      0.93-      0.87            69         53245.50           3.17       40.58
      0.86-      0.81            69         84686.87           3.47       34.78
      0.81-      0.73            69         19841.58           1.43       17.39
------------------------------------------------------------------------------------
      6.40-      0.73           690        163451.40           7.67       60.14
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            69        535518.71          20.23       85.51
      6.40-      1.60           138        383276.20          16.02       81.16
      6.40-      1.33           207        328512.41          13.91       80.19
      6.40-      1.20           276        272469.20          12.10       75.36
      6.40-      1.10           345        254870.39          11.60       76.81
      6.40-      1.01           414        230823.92          10.72       76.33
      6.40-      0.93           483        210962.86           9.81       72.67
      6.40-      0.87           552        191248.19           8.98       68.66
      6.40-      0.81           621        179408.04           8.37       64.90
      6.40-      0.73           690        163451.40           7.67       60.14
------------------------------------------------------------------------------------
      6.40-      0.73           690        163451.40           7.67       60.14
 
Scale applied to data: s=0.249 (maximum obs:4020610.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.096; Rsigma      0.072:  data 690  -> merged 195
With outlier rejection...
Rint      0.073; Rsigma      0.072:  data 659  -> merged 195
Rejected total: 31, method kkm 31, method Blessing 0

Completeness
direct cell (a, b, c) = (3.864, 3.864, 12.830), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.726791, 6.415061


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.85 -    2.14       15       16     3.53    93.75       53
   2.08 -    1.60       16       16     5.38   100.00       86
   1.54 -    1.29       16       16     4.44   100.00       71
   1.28 -    1.17       16       16     5.19   100.00       83
   1.17 -    1.07       16       16     4.00   100.00       64
   1.06 -    0.97       16       16     3.69   100.00       59
   0.97 -    0.93       16       16     3.19   100.00       51
   0.92 -    0.88       16       16     3.06   100.00       49
   0.88 -    0.84       16       16     2.81   100.00       45
   0.84 -    0.80       18       18     2.50   100.00       45
 ---------------------------------------------------------------
  12.85 -    0.80      161      162     3.76    99.38      606
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:56:01 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.862200   3.860143  12.849981  90.0350  90.0057  89.9648 

     664 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.61


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    324    329    339    334    496    454    448    664


N (int>3sigma) =      0    190    198    214    165    301    256    256    387


Mean intensity =    0.0   40.6   37.4   29.0   15.6   35.6   43.4   43.7   40.3


Mean int/sigma =    0.0    7.9    7.5    7.1    4.6    7.5    7.7    7.7    7.6

Lattice type: P chosen          Volume:       191.58

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.860    3.862   12.850   89.99   89.96   89.96 

Niggli form:     a.a =    14.901      b.b =    14.917      c.c =   165.122
                 b.c =     0.005      a.c =     0.030      a.b =     0.009 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.036    TETRAGONAL P-lattice R(int) = 0.070 [   408] Vol =    191.6
Cell:    3.860   3.862  12.850   89.99   89.96   89.96    Volume:       191.58
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.039  ORTHORHOMBIC C-lattice R(int) = 0.064 [   377] Vol =    383.2
Cell:    5.462   5.459  12.850   90.02   89.97   89.97    Volume:       383.15
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.032  ORTHORHOMBIC P-lattice R(int) = 0.070 [   375] Vol =    191.6
Cell:    3.860   3.862  12.850   89.99   89.96   89.96    Volume:       191.58
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.030    MONOCLINIC C-lattice R(int) = 0.059 [   273] Vol =    191.6
Cell:    5.462   5.459  12.850   90.02   90.03   90.03    Volume:       383.15
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.035    MONOCLINIC C-lattice R(int) = 0.059 [   273] Vol =    191.6
Cell:    5.462   5.459  12.850   89.98   90.03   89.97    Volume:       383.15
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.010    MONOCLINIC P-lattice R(int) = 0.055 [   265] Vol =    191.6
Cell:    3.860   3.862  12.850   90.01   90.03   89.96    Volume:       191.58
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.031    MONOCLINIC P-lattice R(int) = 0.050 [   259] Vol =    191.6
Cell:    3.860  12.850   3.862   89.99   90.04   90.03    Volume:       191.58
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.032    MONOCLINIC P-lattice R(int) = 0.068 [   275] Vol =    191.6
Cell:    3.862   3.860  12.850   90.03   90.01   89.96    Volume:       191.58
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.044 [   153] Vol =    191.6
Cell:    3.860   3.862  12.850   89.99   89.96   89.96    Volume:       191.58
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    329    324    339    334    496    454    448    664


N (int>3sigma) =      0    198    190    214    165    301    256    256    387


Mean intensity =    0.0   37.4   40.6   29.0   15.6   35.6   43.4   43.7   40.3


Mean int/sigma =    0.0    7.5    7.9    7.1    4.6    7.5    7.7    7.7    7.6


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.067 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    21     5   116   103   105    69
 N I>3s    4     7     0     0    83    66    63    32
 <I>    67.7  56.0  -0.0   0.3  40.3  51.4  20.9  28.9
 <I/s>  10.4  11.0   0.2   0.4   9.9  10.8   6.2   5.8


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.070      396
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.075      454

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.860143   3.862200  12.849981  89.9943  89.9650  89.9648
ZERR    1.00   0.000805   0.000781   0.003323   0.0186   0.0189   0.0166
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3995975-  276622      103       95       27    3.5    816977.44    25.63    0.046    0.049
   272288-  110828      117      107       27    4.0    164267.64    11.05    0.108    0.131
   107316-   45310      105      100       27    3.7     71220.75     6.56    0.135    0.157
    44437-   21100       95       91       27    3.4     30377.27     3.85    0.195    0.216
    20782-    9479       87       85       27    3.1     13960.84     2.52    0.269    0.315
     9390-    3404       78       78       27    2.9      5693.66     1.37    0.453    0.625
     3400-   -4553      105      103       33    3.1       377.72     0.13    0.901    1.645
------------------------------------------------------------------------------------------
  3995975-   -4553      690      659      195    3.4    161981.16     7.52    0.073    0.081
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.67      124      118       27             4.4    390201.02    16.02    0.031    0.031     0.034
1.66-1.23      127      121       27             4.5    187230.29     8.95    0.071    0.062     0.062
1.23-1.06      139      133       27             4.9    142871.52     7.59    0.103    0.130     0.086
1.05-0.93       91       83       27             3.1    113692.55     5.43    0.132    0.147     0.111
0.93-0.86       86       83       27             3.1     73313.09     3.61    0.137    0.141     0.150
0.86-0.80       71       69       27             2.6     34874.38     2.07    0.199    0.202     0.266
0.79-0.73       52       52       33             1.6     21486.24     1.57    0.240    0.247     0.378
------------------------------------------------------------------------------------------------------
 inf-0.73      690      659      195             3.4    161981.16     7.52    0.073    0.081     0.072
 inf-0.80      637      606      161             3.8    174046.04     8.04    0.072    0.079     0.068
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.67      118       28       27   96.4      4.4    390201.02    35.38    0.031    0.015
1.66-1.23      121       27       27  100.0      4.5    187230.29    21.16    0.071    0.030
1.23-1.06      133       27       27  100.0      4.9    142871.52    17.86    0.103    0.042
1.05-0.93       83       27       27  100.0      3.1    113692.55     9.89    0.132    0.067
0.93-0.86       83       27       27  100.0      3.1     73313.09     6.71    0.137    0.088
0.86-0.80       69       27       27  100.0      2.6     34874.38     3.41    0.199    0.162
0.79-0.73       52       46       33   71.7      1.6     21486.24     1.97    0.240    0.311
--------------------------------------------------------------------------------------------
 inf-0.73      659      209      195   93.3      3.4    161981.16    16.43    0.073    0.042
 inf-0.80      606      162      161   99.4      3.8    174046.04    17.69    0.072    0.039
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 19:58:35 2017)
ID: 2156; threads 26; handles 891; mem 412904.00 (811488.00)kB; time: 2d 21h 23m 18s

MEMORY INFO: Memory PF:983.0, Ph:991.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:405.1,peak PF: 507.8, WS: 226.7, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 19:58:35 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000038    0.000050    0.000017 )
      -0.061217   -0.141574   -0.029603   (  0.000030    0.000040    0.000014 )
      -0.144765    0.099426   -0.015623   (  0.000025    0.000033    0.000012 )
      3.86872 (    0.00077 )     3.86925 (    0.00082 )    12.88557 (    0.00333 )
     89.93104 (    0.01905 )    89.70881 (    0.01843 )    89.99474 (    0.01669 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_crystal.ini_report)
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DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_datared.ini_report)
DELETE INFO: Deleting rrprof file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
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DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 19:58:35 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000038    0.000050    0.000017 )
      -0.061217   -0.141574   -0.029603   (  0.000030    0.000040    0.000014 )
      -0.144765    0.099426   -0.015623   (  0.000025    0.000033    0.000012 )
   M - matrix:
       0.033728   -0.000021    0.000001   (  0.000011    0.000009    0.000003 )
      -0.000021    0.033764    0.000006   (  0.000009    0.000014    0.000004 )
       0.000001    0.000006    0.003047   (  0.000003    0.000004    0.000002 )
    unit cell:
       3.8687(8)  3.8692(8) 12.886(3)        
      89.931(19) 89.709(18) 89.995(17) 
      V = 192.88(8) 
    unit cell:
       3.8642(2)  3.8642(2) 12.830(2)       
      90.0       90.0       90.0      
      V = 191.58(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
PROFFITPEAK info: 244 peaks in the peak location table
UB fit with 84 obs out of 101 (total:101,skipped:0) (83.17%)
   UB - matrix:
       0.096055    0.057215   -0.043752   (  0.000146    0.000146    0.000091 )
      -0.066941   -0.139267   -0.029630   (  0.000090    0.000090    0.000056 )
      -0.141555    0.104823   -0.015474   (  0.000070    0.000070    0.000044 )
   M - matrix:
       0.033746   -0.000020   -0.000029   (  0.000036    0.000025    0.000013 )
      -0.000020    0.033657    0.000001   (  0.000025    0.000033    0.000013 )
      -0.000029    0.000001    0.003032   (  0.000013    0.000013    0.000009 )
    unit cell:
       3.861(3)  3.866(3) 12.882(14)       
      90.01(7)  89.84(7)  89.97(6)   
      V = 192.3(3) 
UB fit with 84 obs out of 101 (total:101,skipped:0) (83.17%)
   UB - matrix:
       0.096055    0.057215   -0.043752   (  0.000146    0.000146    0.000091 )
      -0.066941   -0.139267   -0.029630   (  0.000090    0.000090    0.000056 )
      -0.141555    0.104823   -0.015474   (  0.000070    0.000070    0.000044 )
   M - matrix:
       0.033746   -0.000020   -0.000029   (  0.000036    0.000025    0.000013 )
      -0.000020    0.033657    0.000001   (  0.000025    0.000033    0.000013 )
      -0.000029    0.000001    0.003032   (  0.000013    0.000013    0.000009 )
    unit cell:
       3.861(3)  3.866(3) 12.882(14)       
      90.01(7)  89.84(7)  89.97(6)   
      V = 192.3(3) 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
   UB - matrix:
       0.095759    0.057185   -0.043758   (  0.000114    0.000126    0.000081 )
      -0.066835   -0.139242   -0.029763   (  0.000071    0.000079    0.000051 )
      -0.141261    0.104777   -0.015652   (  0.000053    0.000059    0.000038 )
   M - matrix:
       0.033591   -0.000019    0.000010   (  0.000028    0.000020    0.000011 )
      -0.000019    0.033637    0.000002   (  0.000020    0.000029    0.000011 )
       0.000010    0.000002    0.003046   (  0.000011    0.000011    0.000008 )
UB fit with 90 obs out of 101 (total:101,skipped:0) (89.11%)
    unit cell:
       3.870(2)  3.867(2) 12.853(13)       
      90.01(6)  90.06(6)  89.97(5)   
      V = 192.4(3) 
UB fit with 90 obs out of 101 (total:101,skipped:0) (89.11%)
   UB - matrix:
       0.095759    0.057185   -0.043758   (  0.000114    0.000126    0.000081 )
      -0.066835   -0.139242   -0.029763   (  0.000071    0.000079    0.000051 )
      -0.141261    0.104777   -0.015652   (  0.000053    0.000059    0.000038 )
   M - matrix:
       0.033591   -0.000019    0.000010   (  0.000028    0.000020    0.000011 )
      -0.000019    0.033637    0.000002   (  0.000020    0.000029    0.000011 )
       0.000010    0.000002    0.003046   (  0.000011    0.000011    0.000008 )
    unit cell:
       3.870(2)  3.867(2) 12.853(13)       
      90.01(6)  90.06(6)  89.97(5)   
      V = 192.4(3) 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
101 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"
Run 2 Omega scan: (-41.000 - 9.000,50 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 376 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095759    0.057185   -0.043758   (  0.000114    0.000126    0.000081 )
      -0.066835   -0.139242   -0.029763   (  0.000071    0.000079    0.000051 )
      -0.141261    0.104777   -0.015652   (  0.000053    0.000059    0.000038 )
   M - matrix:
       0.033591   -0.000019    0.000010   (  0.000028    0.000020    0.000011 )
      -0.000019    0.033637    0.000002   (  0.000020    0.000029    0.000011 )
       0.000010    0.000002    0.003046   (  0.000011    0.000011    0.000008 )
UB fit with 90 obs out of 101 (total:101,skipped:0) (89.11%)
    unit cell:
       3.870(2)  3.867(2) 12.853(13)       
      90.01(6)  90.06(6)  89.97(5)   
      V = 192.4(3) 
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
23 of 131 peaks identified as outliers and rejected
108 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
108 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2.tabbin file
108 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.29  |        11    |    0.897 ( 0.118)   |    0.709 ( 0.099)   |    3.929 ( 0.701)   |
  2.07- 1.71  |        11    |    0.871 ( 0.163)   |    0.840 ( 0.232)   |    4.042 ( 1.160)   |
  1.71- 1.67  |        11    |    0.753 ( 0.099)   |    0.676 ( 0.089)   |    2.882 ( 1.151)   |
  1.67- 1.36  |        11    |    0.959 ( 0.095)   |    0.673 ( 0.149)   |    3.199 ( 0.794)   |
  1.36- 1.23  |        11    |    0.908 ( 0.136)   |    0.679 ( 0.146)   |    3.271 ( 0.966)   |
  1.23- 1.17  |        11    |    0.825 ( 0.126)   |    0.685 ( 0.055)   |    3.375 ( 0.892)   |
  1.17- 1.07  |        11    |    0.885 ( 0.111)   |    0.693 ( 0.136)   |    2.723 ( 0.818)   |
  1.07- 0.96  |        11    |    0.795 ( 0.138)   |    0.645 ( 0.040)   |    2.872 ( 0.753)   |
  0.95- 0.88  |        11    |    0.797 ( 0.116)   |    0.586 ( 0.039)   |    3.139 ( 0.706)   |
  0.86- 0.76  |         9    |    0.806 ( 0.094)   |    0.581 ( 0.054)   |    2.892 ( 0.682)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       108    |    0.851 ( 0.136)   |    0.679 ( 0.138)   |    3.239 ( 0.979)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
   UB - matrix:
       0.095583    0.057178   -0.043792   (  0.000033    0.000047    0.000028 )
      -0.067116   -0.139313   -0.029733   (  0.000028    0.000040    0.000024 )
      -0.141420    0.104814   -0.015515   (  0.000024    0.000035    0.000021 )
   M - matrix:
       0.033640   -0.000007    0.000004   (  0.000010    0.000009    0.000005 )
      -0.000007    0.033663    0.000012   (  0.000009    0.000014    0.000005 )
       0.000004    0.000012    0.003043   (  0.000005    0.000005    0.000003 )
    unit cell:
       3.8672(10)  3.8659(11) 12.859(5)       
      90.07(3)    90.02(3)    89.99(2)  
      V = 192.25(11) 
OTKP changes: 108 1 1 1 
OTKP changes: 108 1 1 1 
OTKP changes: 108 1 1 1 
   No constraint
   UB - matrix:
       0.095648    0.057172   -0.043809   (  0.000032    0.000047    0.000028 )
      -0.067132   -0.139312   -0.029722   (  0.000027    0.000039    0.000024 )
      -0.141478    0.104805   -0.015487   (  0.000023    0.000033    0.000020 )
   M - matrix:
       0.033671   -0.000007   -0.000004   (  0.000010    0.000009    0.000005 )
      -0.000007    0.033661    0.000013   (  0.000009    0.000014    0.000005 )
      -0.000004    0.000013    0.003043   (  0.000005    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.095648    0.057172   -0.043809   (  0.000032    0.000047    0.000028 )
      -0.067132   -0.139312   -0.029722   (  0.000027    0.000039    0.000024 )
      -0.141478    0.104805   -0.015487   (  0.000023    0.000033    0.000020 )
   M - matrix:
       0.033656    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033656    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000004 )
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
    unit cell:
       3.8654(10)  3.8661(10) 12.859(5)       
      90.07(2)    89.98(2)    89.99(2)  
      V = 192.17(10) 
    unit cell:
       3.8670(2)  3.8670(2) 12.851(8)       
      90.0       90.0       90.0      
      V = 192.17(12) 

*** 3D peak analysis started - run 2 (2nd cycle) ***
Run 2 Omega scan: (-41.000 - 9.000,50 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 379 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095648    0.057172   -0.043809   (  0.000032    0.000047    0.000028 )
      -0.067132   -0.139312   -0.029722   (  0.000027    0.000039    0.000024 )
      -0.141478    0.104805   -0.015487   (  0.000023    0.000033    0.000020 )
   M - matrix:
       0.033671   -0.000007   -0.000004   (  0.000010    0.000009    0.000005 )
      -0.000007    0.033661    0.000013   (  0.000009    0.000014    0.000005 )
      -0.000004    0.000013    0.003043   (  0.000005    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.095648    0.057172   -0.043809   (  0.000032    0.000047    0.000028 )
      -0.067132   -0.139312   -0.029722   (  0.000027    0.000039    0.000024 )
      -0.141478    0.104805   -0.015487   (  0.000023    0.000033    0.000020 )
   M - matrix:
       0.033656    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033656    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000004 )
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
    unit cell:
       3.8654(10)  3.8661(10) 12.859(5)       
      90.07(2)    89.98(2)    89.99(2)  
      V = 192.17(10) 
    unit cell:
       3.8670(2)  3.8670(2) 12.851(8)       
      90.0       90.0       90.0      
      V = 192.17(12) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095648    0.057172   -0.043809   (  0.000032    0.000047    0.000028 )
      -0.067132   -0.139312   -0.029722   (  0.000027    0.000039    0.000024 )
      -0.141478    0.104805   -0.015487   (  0.000023    0.000033    0.000020 )
   M - matrix:
       0.033671   -0.000007   -0.000004   (  0.000010    0.000009    0.000005 )
      -0.000007    0.033661    0.000013   (  0.000009    0.000014    0.000005 )
      -0.000004    0.000013    0.003043   (  0.000005    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.095648    0.057172   -0.043809   (  0.000032    0.000047    0.000028 )
      -0.067132   -0.139312   -0.029722   (  0.000027    0.000039    0.000024 )
      -0.141478    0.104805   -0.015487   (  0.000023    0.000033    0.000020 )
   M - matrix:
       0.033656    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033656    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000004 )
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
    unit cell:
       3.8654(10)  3.8661(10) 12.859(5)       
      90.07(2)    89.98(2)    89.99(2)  
      V = 192.17(10) 
    unit cell:
       3.8670(2)  3.8670(2) 12.851(8)       
      90.0       90.0       90.0      
      V = 192.17(12) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
23 of 134 peaks identified as outliers and rejected
111 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
111 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2.tabbin file
111 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        11    |    0.873 ( 0.107)   |    0.710 ( 0.102)   |    3.923 ( 0.752)   |
  2.30- 1.71  |        11    |    0.884 ( 0.174)   |    0.799 ( 0.250)   |    3.947 ( 1.125)   |
  1.71- 1.67  |        11    |    0.752 ( 0.107)   |    0.680 ( 0.104)   |    2.934 ( 1.145)   |
  1.67- 1.36  |        11    |    0.934 ( 0.121)   |    0.655 ( 0.139)   |    3.204 ( 0.819)   |
  1.36- 1.23  |        11    |    0.893 ( 0.155)   |    0.667 ( 0.149)   |    3.212 ( 0.996)   |
  1.23- 1.17  |        11    |    0.808 ( 0.048)   |    0.697 ( 0.060)   |    3.349 ( 0.993)   |
  1.17- 1.07  |        11    |    0.858 ( 0.124)   |    0.658 ( 0.101)   |    2.953 ( 0.821)   |
  1.07- 0.96  |        11    |    0.810 ( 0.171)   |    0.635 ( 0.044)   |    2.987 ( 0.947)   |
  0.96- 0.90  |        11    |    0.759 ( 0.124)   |    0.579 ( 0.053)   |    2.975 ( 0.796)   |
  0.88- 0.74  |        12    |    0.833 ( 0.116)   |    0.574 ( 0.054)   |    2.857 ( 0.654)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       111    |    0.840 ( 0.141)   |    0.664 ( 0.136)   |    3.231 ( 0.991)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-13.0  |        29    |    1.234 ( 0.426)   |    0.824 ( 0.143)   |    3.436 ( 0.854)   |
 13.1-18.1  |        29    |    1.506 ( 0.677)   |    0.799 ( 0.098)   |    3.205 ( 1.028)   |
 18.3-23.3  |        29    |    1.264 ( 0.641)   |    0.755 ( 0.108)   |    3.224 ( 0.893)   |
 23.3-25.8  |        29    |    1.340 ( 0.607)   |    0.720 ( 0.088)   |    3.035 ( 0.966)   |
 25.8-29.0  |        29    |    1.215 ( 0.453)   |    0.684 ( 0.091)   |    2.919 ( 0.989)   |
 29.1-32.2  |        29    |    1.224 ( 0.488)   |    0.676 ( 0.111)   |    2.783 ( 0.911)   |
 32.3-34.8  |        29    |    1.217 ( 0.628)   |    0.634 ( 0.102)   |    3.124 ( 1.112)   |
 35.0-37.6  |        29    |    1.197 ( 0.438)   |    0.614 ( 0.113)   |    2.214 ( 0.951)   |
 37.8-41.7  |        29    |    1.291 ( 0.550)   |    0.602 ( 0.085)   |    2.757 ( 1.056)   |
 41.7-49.1  |        32    |    1.394 ( 0.557)   |    0.548 ( 0.111)   |    2.545 ( 0.880)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.1  |       293    |    1.289 ( 0.561)   |    0.684 ( 0.136)   |    2.920 ( 1.025)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0011 b=1.09
 e2 dimension: a=-0.0123 b=1.40
 e3 dimension: a=-0.0077 b=1.27

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3978 lp-corr:      2280
Maximum peak integral for reflections I/sig<=    100 - raw:    413082 lp-corr:    101499
Maximum peak integral for reflections I/sig<=  10000 - raw:    800169 lp-corr:    302673
PROFFITPEAK - Finished at Mon May 08 19:58:46 2017
PROFFITMAIN - Started at Mon May 08 19:58:46 2017
OTKP changes: 292 2 2 2 
OTKP changes: 292 2 2 2 
OTKP changes: 292 2 2 2 
   No constraint
   UB - matrix:
       0.095243    0.057239   -0.043834   (  0.000031    0.000041    0.000016 )
      -0.067263   -0.139239   -0.029645   (  0.000022    0.000030    0.000011 )
      -0.141579    0.104796   -0.015409   (  0.000019    0.000025    0.000009 )
   M - matrix:
       0.033640   -0.000020    0.000001   (  0.000008    0.000007    0.000003 )
      -0.000020    0.033646    0.000004   (  0.000007    0.000011    0.000003 )
       0.000001    0.000004    0.003038   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095243    0.057239   -0.043834   (  0.000031    0.000041    0.000016 )
      -0.067263   -0.139239   -0.029645   (  0.000022    0.000030    0.000011 )
      -0.141579    0.104796   -0.015409   (  0.000019    0.000025    0.000009 )
   M - matrix:
       0.033626    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033626    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 292 obs out of 293 (total:293,skipped:0) (99.66%)
    unit cell:
       3.8672(6)  3.8669(6) 12.869(3)        
      90.022(15) 90.004(15) 89.966(13) 
      V = 192.45(6) 
    unit cell:
       3.86875(14)  3.86875(14) 12.8582(13)       
      90.0         90.0         90.0        
      V = 192.45(2) 
Run 1 has been already processed

*** 3D integration started - run 2 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
UB fit with 111 obs out of 111 (total:111,skipped:0) (100.00%)
   UB - matrix:
       0.095521    0.057280   -0.043769   (  0.000028    0.000040    0.000024 )
      -0.067240   -0.139245   -0.029704   (  0.000024    0.000034    0.000021 )
      -0.141556    0.104867   -0.015436   (  0.000022    0.000031    0.000019 )
   M - matrix:
       0.033684   -0.000010    0.000001   (  0.000009    0.000008    0.000004 )
      -0.000010    0.033667    0.000010   (  0.000008    0.000012    0.000004 )
       0.000001    0.000010    0.003036   (  0.000004    0.000004    0.000002 )
    unit cell:
       3.8647(9)  3.8657(9) 12.872(4)        
      90.06(2)   90.01(2)   89.983(19) 
      V = 192.31(9) 
OTKP changes: 111 1 1 1 
OTKP changes: 111 1 1 1 
OTKP changes: 111 1 1 1 
   No constraint
   UB - matrix:
       0.095417    0.057251   -0.043733   (  0.000027    0.000039    0.000023 )
      -0.067219   -0.139172   -0.029677   (  0.000024    0.000034    0.000021 )
      -0.141461    0.104821   -0.015430   (  0.000022    0.000031    0.000018 )
   M - matrix:
       0.033634   -0.000010    0.000005   (  0.000009    0.000008    0.000004 )
      -0.000010    0.033634    0.000009   (  0.000008    0.000012    0.000004 )
       0.000005    0.000009    0.003031   (  0.000004    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095417    0.057251   -0.043733   (  0.000027    0.000039    0.000023 )
      -0.067219   -0.139172   -0.029677   (  0.000024    0.000034    0.000021 )
      -0.141461    0.104821   -0.015430   (  0.000022    0.000031    0.000018 )
   M - matrix:
       0.033626    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033626    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000003 )
UB fit with 111 obs out of 111 (total:111,skipped:0) (100.00%)
    unit cell:
       3.8676(9)  3.8676(9) 12.883(4)        
      90.05(2)   90.03(2)   89.983(19) 
      V = 192.70(9) 
    unit cell:
       3.8677(3)  3.8677(3) 12.882(7)       
      90.0       90.0       90.0      
      V = 192.70(11) 
Run 2 Omega scan: (-41.000 - 9.000,50 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 450 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095417    0.057251   -0.043733   (  0.000027    0.000039    0.000023 )
      -0.067219   -0.139172   -0.029677   (  0.000024    0.000034    0.000021 )
      -0.141461    0.104821   -0.015430   (  0.000022    0.000031    0.000018 )
   M - matrix:
       0.033634   -0.000010    0.000005   (  0.000009    0.000008    0.000004 )
      -0.000010    0.033634    0.000009   (  0.000008    0.000012    0.000004 )
       0.000005    0.000009    0.003031   (  0.000004    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095417    0.057251   -0.043733   (  0.000027    0.000039    0.000023 )
      -0.067219   -0.139172   -0.029677   (  0.000024    0.000034    0.000021 )
      -0.141461    0.104821   -0.015430   (  0.000022    0.000031    0.000018 )
   M - matrix:
       0.033626    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033626    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000003 )
UB fit with 111 obs out of 111 (total:111,skipped:0) (100.00%)
    unit cell:
       3.8676(9)  3.8676(9) 12.883(4)        
      90.05(2)   90.03(2)   89.983(19) 
      V = 192.70(9) 
    unit cell:
       3.8677(3)  3.8677(3) 12.882(7)       
      90.0       90.0       90.0      
      V = 192.70(11) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095417    0.057251   -0.043733   (  0.000027    0.000039    0.000023 )
      -0.067219   -0.139172   -0.029677   (  0.000024    0.000034    0.000021 )
      -0.141461    0.104821   -0.015430   (  0.000022    0.000031    0.000018 )
   M - matrix:
       0.033634   -0.000010    0.000005   (  0.000009    0.000008    0.000004 )
      -0.000010    0.033634    0.000009   (  0.000008    0.000012    0.000004 )
       0.000005    0.000009    0.003031   (  0.000004    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095417    0.057251   -0.043733   (  0.000027    0.000039    0.000023 )
      -0.067219   -0.139172   -0.029677   (  0.000024    0.000034    0.000021 )
      -0.141461    0.104821   -0.015430   (  0.000022    0.000031    0.000018 )
   M - matrix:
       0.033626    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033626    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000003 )
UB fit with 111 obs out of 111 (total:111,skipped:0) (100.00%)
    unit cell:
       3.8676(9)  3.8676(9) 12.883(4)        
      90.05(2)   90.03(2)   89.983(19) 
      V = 192.70(9) 
    unit cell:
       3.8677(3)  3.8677(3) 12.882(7)       
      90.0       90.0       90.0      
      V = 192.70(11) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 2) *******
   No constraint
   UB - matrix:
       0.183398   -0.000055    0.000026   (  0.000018    0.000025    0.000015 )
       0.000003    0.183396    0.000046   (  0.000017    0.000024    0.000015 )
       0.000000    0.000001    0.055058   (  0.000034    0.000049    0.000029 )
   M - matrix:
       0.033635   -0.000010    0.000005   (  0.000007    0.000006    0.000003 )
      -0.000010    0.033634    0.000009   (  0.000006    0.000009    0.000004 )
       0.000005    0.000009    0.003031   (  0.000003    0.000004    0.000003 )
   Constraint
   UB - matrix:
       0.183398   -0.000055    0.000026   (  0.000018    0.000025    0.000015 )
       0.000003    0.183396    0.000046   (  0.000017    0.000024    0.000015 )
       0.000000    0.000001    0.055058   (  0.000034    0.000049    0.000029 )
   M - matrix:
       0.033627    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033627    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000003 )
UB fit with 111 obs out of 111 (total:111,skipped:0) (100.00%)
    unit cell:
       3.8675(4)  3.8676(5) 12.883(7)        
      90.05(2)   90.027(19) 89.984(10) 
      V = 192.70(11) 
    unit cell:
       3.8675(2)  3.8675(2) 12.883(7)       
      90.0       90.0       90.0      
      V = 192.70(11) 
*** End best per run unit cell (run 2) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095275    0.057308   -0.043901   (  0.000029    0.000039    0.000015 )
      -0.067318   -0.139417   -0.029694   (  0.000026    0.000034    0.000013 )
      -0.141707    0.104879   -0.015447   (  0.000023    0.000030    0.000012 )
   M - matrix:
       0.033690   -0.000017    0.000005   (  0.000009    0.000008    0.000003 )
      -0.000017    0.033721    0.000004   (  0.000008    0.000012    0.000003 )
       0.000005    0.000004    0.003048   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095275    0.057308   -0.043901   (  0.000029    0.000039    0.000015 )
      -0.067318   -0.139417   -0.029694   (  0.000026    0.000034    0.000013 )
      -0.141707    0.104879   -0.015447   (  0.000023    0.000030    0.000012 )
   M - matrix:
       0.033672    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033672    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003058   (  0.000000    0.000000    0.000001 )
UB fit with 292 obs out of 293 (total:293,skipped:0) (99.66%)
    unit cell:
       3.8644(7)  3.8626(7) 12.848(3)        
      90.021(16) 90.030(16) 89.971(15) 
      V = 191.78(7) 
    unit cell:
       3.8662(3)  3.8662(3) 12.830(2)       
      90.0       90.0       90.0      
      V = 191.78(4) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 4 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
836 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 19:58:49 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 9.000,50 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1624.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-854.6140 max=410529.1710
PROFFIT INFO: background sum: min=-241.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2093.0000 max=16208.0000
PROFFIT INFO: num of signal pixels: min=274 max=2117
PROFFIT INFO: Inet: min=-7256.9502 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.33 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       72     152     219     262     303     404     547     700     792     828     835
Percent      8.6    18.2    26.2    31.4    36.3    48.4    65.5    83.8    94.9    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          835     99.88 (completely separated)
 10- 20            1      0.12
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          836    100.00%
Overall                   0.04% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    443279            83       1079674.60          70.81     100.00
    437098-    215503            83        295385.67          36.94     100.00
    214655-    110728            83        145298.56          24.13     100.00
    110330-     65891            83         87056.95          16.18     100.00
     63943-     35854            83         49150.75          11.09     100.00
     35650-     21130            83         27841.93           7.29     100.00
     21023-     10782            83         15286.73           4.33      61.45
     10773-      5099            83          7643.26           2.26      25.30
      5092-      1135            83          3109.67           1.03       3.61
      1087-     -7257            88         -1939.57          -0.45       0.00
------------------------------------------------------------------------------------
   4926351-     -7257           835        169816.18          17.25      68.62
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            83        555828.43          45.97       85.54
      1.87-      1.60            83        172587.06          22.50       86.75
      1.60-      1.33            83        307357.64          26.83       85.54
      1.33-      1.21            83        119920.89          16.32       72.29
      1.21-      1.10            83        184558.36          21.38       81.93
      1.10-      1.03            83        130372.17          15.56       86.75
      1.03-      0.93            83         79869.39           8.72       60.24
      0.93-      0.88            83         47717.93           5.91       46.99
      0.87-      0.82            83         84151.03           7.37       51.81
      0.82-      0.73            88         24549.90           2.85       30.68
------------------------------------------------------------------------------------
      6.40-      0.73           835        169816.18          17.25       68.62
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:58:49 2017
Sorting 835 observations
100 unique observations with >     7.00 F2/sig(F2)
835 observations in 2 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2      48     156
Total number of frames 156
Maximum number of 100 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
835 observations in 2 runs
Run #  start #  end #  total #
    1       0      54      55
    2       1      24      79
Total number of frames 79
Number of detector regions 16
Observations within the detector region: min=20 (region #1), max=95 (region #7), average=52.2
455 observations >     7.00 F2/sig(F2)
455 observations in 2 runs
Run #  start #  end #  total #
    1       1      54      54
    2       1      23      77
Total number of frames 77
Observations within the detector region: min=11 (region #15), max=51 (region #10), average=28.4
Removing 'redundancy=1' reflections
Average redundancy: 4.3 (Out of 455 removed 28 = 427, unique = 100)
427 observations in 2 runs
Run #  start #  end #  total #
    1       1      54      54
    2       1      23      77
Total number of frames 77
Observations within the detector region: min=11 (region #15), max=48 (region #6), average=26.7
100 unique data precomputed (should be 100)
100 unique data with 427 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.3 (Out of 427 removed 0 = 427, unique = 100)
100 unique data precomputed (should be 100)
100 unique data with 427 observations
RMS deviation of equivalent data = 0.22755
Rint = 0.15437
2 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14539,  wR=   0.23998
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13713,  wR=   0.20463,  Acormin=0.627,  Acormax=1.196, Acor_av=0.823
 F test:    Probability=0.818, F=     1.107
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13903,  wR=   0.20924,  Acormin=0.524,  Acormax=1.030, Acor_av=0.740
 F test:    Probability=0.718, F=     1.067
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.10885,  wR=   0.16645,  Acormin=0.364,  Acormax=1.265, Acor_av=0.604
 F test:    Probability=1.000, F=     1.707
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.10255,  wR=   0.16425,  Acormin=0.336,  Acormax=1.197, Acor_av=0.590
 F test:    Probability=1.000, F=     1.905
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08817,  wR=   0.15006,  Acormin=0.284,  Acormax=1.074, Acor_av=0.499
 F test:    Probability=1.000, F=     2.518
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.09190,  wR=   0.15562,  Acormin=0.344,  Acormax=1.214, Acor_av=0.571
 F test:    Probability=1.000, F=     2.295
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.08753,  wR=   0.15287,  Acormin=0.352,  Acormax=1.148, Acor_av=0.570
 F test:    Probability=1.000, F=     2.504
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.08067,  wR=   0.14364,  Acormin=0.280,  Acormax=0.967, Acor_av=0.510
 F test:    Probability=1.000, F=     2.878
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.07546,  wR=   0.13600,  Acormin=0.249,  Acormax=1.074, Acor_av=0.531
 F test:    Probability=1.000, F=     3.164
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.07354,  wR=   0.13411,  Acormin=0.326,  Acormax=1.442, Acor_av=0.580
 F test:    Probability=1.000, F=     3.379
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.07115,  wR=   0.13182,  Acormin=0.318,  Acormax=1.392, Acor_av=0.580
 F test:    Probability=1.000, F=     3.572
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.07020,  wR=   0.12806,  Acormin=0.273,  Acormax=1.178, Acor_av=0.556
 F test:    Probability=1.000, F=     3.577
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.06737,  wR=   0.11935,  Acormin=0.124,  Acormax=1.510, Acor_av=0.582
 F test:    Probability=1.000, F=     3.725
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.06718,  wR=   0.11472,  Acormin=0.184,  Acormax=1.730, Acor_av=0.602
 F test:    Probability=1.000, F=     3.531

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.16452
There are 77 active scales (one needs to be fixed)
Refinement control: frame scale #70 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00968
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 105 pars with 5565 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22755
Using Levenberg-Marquardt:    0.00010
New wR=   0.13894
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15437 with corrections    0.08975
Rint for all data:        0.16452 with corrections    0.10193
0 observations identified as outliers and rejected
Cycle 2
wR=   0.13894
Using Levenberg-Marquardt:    0.00001
New wR=   0.13212
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15437 with corrections    0.08979
Rint for all data:        0.16452 with corrections    0.10169
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13212
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.13612
Using Levenberg-Marquardt:    0.10000
New wR=   0.12987
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15437 with corrections    0.08821
Rint for all data:        0.16452 with corrections    0.10025
0 observations identified as outliers and rejected
Cycle 4
wR=   0.12987
Using Levenberg-Marquardt:    0.01000
New wR=   0.13154
Using Levenberg-Marquardt:    0.10000
New wR=   0.12949
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15437 with corrections    0.08823
Rint for all data:        0.16452 with corrections    0.10037
0 observations identified as outliers and rejected
Cycle 5
wR=   0.12949
Using Levenberg-Marquardt:    0.01000
New wR=   0.12989
Using Levenberg-Marquardt:    0.10000
New wR=   0.12934
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15437 with corrections    0.08844
Rint for all data:        0.16452 with corrections    0.10064
0 observations identified as outliers and rejected
Final wR=   0.12934
Final frame scales: Min=  0.9522 Max=  1.9228
Final detector scales: Min=  0.9303 Max=  1.1240
Final absorption correction factors: Amin=  0.7044 Amax=  1.5421
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-12902.8398 max=3853138.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=528.8943 max=29044.7793

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/2 frame:2/110
835 reflections read from tmp file
171 reflections are rejected (114 as outliers, 57 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9+
Number of groups:       0     78     48     27     14     16      8      2      2

Initial Chi^2=   2.21391
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.96811
Current error model SIG(F2)^2 = 257.74*I_RAW +  76.98*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99589
Current error model SIG(F2)^2 = 238.84*I_RAW +  87.37*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99869
Current error model SIG(F2)^2 = 233.93*I_RAW +  91.98*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99957
Current error model SIG(F2)^2 = 232.26*I_RAW +  93.63*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99985
Current error model SIG(F2)^2 = 231.69*I_RAW +  94.20*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99985
Final error model SIG(F2)^2 = 231.69*I_RAW +  94.20*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3853138-    415640            83        977807.18          30.74     100.00
    406310-    198937            83        289283.74          15.72     100.00
    198775-    109784            83        139342.74          10.81     100.00
    109204-     61977            83         84166.74           7.86     100.00
     61943-     34006            83         47514.49           5.57     100.00
     33990-     21091            83         27575.79           4.17      73.49
     21044-      9959            83         15272.00           2.75      33.73
      9959-      5266            83          7311.71           1.75       6.02
      5258-      1125            83          3188.34           1.02       0.00
      1068-    -12903            88         -2289.38          -0.47       0.00
------------------------------------------------------------------------------------
   3853138-    -12903           835        157952.03           7.94      60.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            83        494628.88          20.19       85.54
      1.87-      1.60            83        161653.65          10.18       73.49
      1.60-      1.33            83        288237.69          12.06       81.93
      1.33-      1.21            83        110807.06           7.47       63.86
      1.21-      1.10            83        173324.72           9.72       77.11
      1.10-      1.03            83        125626.38           7.28       75.90
      1.03-      0.93            83         78276.00           4.32       54.22
      0.93-      0.88            83         45628.35           3.09       39.76
      0.87-      0.82            83         84394.71           3.74       39.76
      0.82-      0.73            88         24954.70           1.74       20.45
------------------------------------------------------------------------------------
      6.40-      0.73           835        157952.03           7.94       60.96
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            83        494628.88          20.19       85.54
      6.40-      1.60           166        328141.27          15.19       79.52
      6.40-      1.33           249        314840.08          14.14       80.32
      6.40-      1.21           332        263831.82          12.47       76.20
      6.40-      1.10           415        245730.40          11.92       76.39
      6.40-      1.03           498        225713.06          11.15       76.31
      6.40-      0.93           581        204650.63          10.18       73.15
      6.40-      0.88           664        184772.84           9.29       68.98
      6.40-      0.82           747        173619.72           8.67       65.73
      6.40-      0.73           835        157952.03           7.94       60.96
------------------------------------------------------------------------------------
      6.40-      0.73           835        157952.03           7.94       60.96
 
Scale applied to data: s=0.260 (maximum obs:3853138.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.101; Rsigma      0.070:  data 835  -> merged 257
With outlier rejection...
Rint      0.072; Rsigma      0.071:  data 792  -> merged 257
Rejected total: 43, method kkm 43, method Blessing 0

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.830), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727152, 6.414999


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    1.87       20       21     4.20    95.24       84
   1.85 -    1.43       21       21     5.62   100.00      118
   1.43 -    1.23       21       21     4.14   100.00       87
   1.23 -    1.14       21       21     4.38   100.00       92
   1.12 -    1.04       21       21     3.43   100.00       72
   1.04 -    0.96       21       21     2.76   100.00       58
   0.96 -    0.92       21       21     2.57   100.00       54
   0.92 -    0.88       21       21     2.76   100.00       58
   0.88 -    0.85       21       21     2.43   100.00       51
   0.84 -    0.80       29       29     2.10   100.00       61
 ---------------------------------------------------------------
  12.88 -    0.80      217      218     3.39    99.54      735
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:58:49 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864378   3.862594  12.848337  90.0215  90.0297  89.9714 

     792 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.66


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    393    394    401    397    594    537    530    792


N (int>3sigma) =      0    237    241    256    197    367    310    311    472


Mean intensity =    0.0   39.6   36.1   28.2   13.6   34.6   41.6   42.5   39.3


Mean int/sigma =    0.0    8.0    7.6    7.1    4.4    7.6    7.7    7.7    7.7

Lattice type: P chosen          Volume:       191.78

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.863    3.864   12.848   89.97   89.98   89.97 

Niggli form:     a.a =    14.920      b.b =    14.933      c.c =   165.080
                 b.c =     0.026      a.c =     0.019      a.b =     0.007 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.035    TETRAGONAL P-lattice R(int) = 0.072 [   535] Vol =    191.8
Cell:    3.863   3.864  12.848   89.97   89.98   89.97    Volume:       191.78
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.038  ORTHORHOMBIC C-lattice R(int) = 0.071 [   500] Vol =    383.6
Cell:    5.465   5.462  12.848   89.99   89.96   89.97    Volume:       383.56
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.033  ORTHORHOMBIC P-lattice R(int) = 0.076 [   502] Vol =    191.8
Cell:    3.863   3.864  12.848   89.97   89.98   89.97    Volume:       191.78
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.016    MONOCLINIC C-lattice R(int) = 0.064 [   365] Vol =    191.8
Cell:    5.465   5.462  12.848   89.99   90.04   90.03    Volume:       383.56
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.022    MONOCLINIC C-lattice R(int) = 0.064 [   365] Vol =    191.8
Cell:    5.465   5.462  12.848   90.01   90.04   89.97    Volume:       383.56
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.027    MONOCLINIC P-lattice R(int) = 0.064 [   381] Vol =    191.8
Cell:    3.863   3.864  12.848   90.03   90.02   89.97    Volume:       191.78
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.032    MONOCLINIC P-lattice R(int) = 0.061 [   379] Vol =    191.8
Cell:    3.863  12.848   3.864   89.97   90.03   90.02    Volume:       191.78
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.020    MONOCLINIC P-lattice R(int) = 0.073 [   379] Vol =    191.8
Cell:    3.864   3.863  12.848   90.02   90.03   89.97    Volume:       191.78
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.057 [   230] Vol =    191.8
Cell:    3.863   3.864  12.848   89.97   89.98   89.97    Volume:       191.78
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    394    393    401    397    594    537    530    792


N (int>3sigma) =      0    241    237    256    197    367    310    311    472


Mean intensity =    0.0   36.1   39.6   28.2   13.6   34.6   41.6   42.5   39.3


Mean int/sigma =    0.0    7.6    8.0    7.1    4.4    7.6    7.7    7.7    7.7


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.097 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    26     7   124   115   117    81
 N I>3s    5     8     0     0    89    76    71    40
 <I>    64.3  54.3  -0.0   0.3  37.7  45.3  18.0  25.1
 <I/s>  10.7  11.3   0.1   0.4   9.8  10.4   6.0   5.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.072      518
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.077      576

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.862594   3.864378  12.848337  89.9703  89.9785  89.9714
ZERR    1.00   0.000712   0.000687   0.002816   0.0160   0.0163   0.0147
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3791550-  342913      104       93       25    3.7    862253.29    28.52    0.044    0.045
   330101-  127717      105       90       25    3.6    224022.97    13.78    0.080    0.086
   125177-   86341       85       80       25    3.2    108867.66     9.05    0.143    0.176
    83228-   49453       80       77       25    3.1     63801.00     6.52    0.119    0.142
    49028-   28106       82       80       25    3.2     35691.35     4.47    0.194    0.213
    27716-   17523       74       72       25    2.9     22356.47     3.54    0.241    0.267
    17345-   10153       70       70       25    2.8     13412.69     2.50    0.355    0.436
     9971-    4986       70       70       25    2.8      6610.36     1.70    0.318    0.402
     4969-    1749       65       63       25    2.5      3046.24     0.78    0.600    0.741
     1619-   -8602      100       97       32    3.0      -546.55    -0.07    0.870    1.531
------------------------------------------------------------------------------------------
  3791550-   -8602      835      792      257    3.1    151488.89     7.66    0.072    0.082
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.73      115      109       25             4.4    410690.36    17.27    0.031    0.034     0.029
1.71-1.34      136      130       25             5.2    208439.20    10.56    0.071    0.060     0.055
1.34-1.18      126      119       26             4.6    104352.06     7.20    0.111    0.117     0.093
1.17-1.06       96       86       25             3.4    151840.99     8.26    0.068    0.082     0.079
1.05-0.96       74       70       26             2.7    131543.15     6.62    0.147    0.152     0.098
0.96-0.91       70       66       25             2.6     55621.82     3.63    0.172    0.202     0.169
0.91-0.86       71       66       25             2.6     81980.85     3.76    0.078    0.073     0.130
0.86-0.82       58       58       25             2.3     40832.53     2.58    0.130    0.152     0.232
0.82-0.77       51       50       25             2.0     19325.24     1.49    0.190    0.190     0.349
0.77-0.73       38       38       30             1.3     26744.38     1.83    0.268    0.263     0.317
------------------------------------------------------------------------------------------------------
 inf-0.73      835      792      257             3.1    151488.89     7.66    0.072    0.082     0.071
 inf-0.80      778      735      217             3.4    161431.48     8.12    0.071    0.080     0.068
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.73      109       26       25   96.2      4.4    410690.36    38.16    0.031    0.013
1.71-1.34      130       25       25  100.0      5.2    208439.20    23.70    0.071    0.024
1.34-1.18      119       26       26  100.0      4.6    104352.06    15.67    0.111    0.048
1.17-1.06       86       25       25  100.0      3.4    151840.99    16.24    0.068    0.045
1.05-0.96       70       26       26  100.0      2.7    131543.15    11.35    0.147    0.062
0.96-0.91       66       25       25  100.0      2.6     55621.82     6.21    0.172    0.108
0.91-0.86       66       25       25  100.0      2.6     81980.85     6.15    0.078    0.080
0.86-0.82       58       25       25  100.0      2.3     40832.53     4.21    0.130    0.163
0.82-0.77       50       32       25   78.1      2.0     19325.24     2.17    0.190    0.252
0.77-0.73       38       54       30   55.6      1.3     26744.38     1.99    0.268    0.272
--------------------------------------------------------------------------------------------
 inf-0.73      792      289      257   88.9      3.1    151488.89    15.83    0.072    0.045
 inf-0.80      735      218      217   99.5      3.4    161431.48    16.90    0.071    0.043
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095275    0.057308   -0.043901   (  0.000029    0.000039    0.000015 )
      -0.067318   -0.139417   -0.029694   (  0.000026    0.000034    0.000013 )
      -0.141707    0.104879   -0.015447   (  0.000023    0.000030    0.000012 )
   M - matrix:
       0.033690   -0.000017    0.000005   (  0.000009    0.000008    0.000003 )
      -0.000017    0.033721    0.000004   (  0.000008    0.000012    0.000003 )
       0.000005    0.000004    0.003048   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095275    0.057308   -0.043901   (  0.000029    0.000039    0.000015 )
      -0.067318   -0.139417   -0.029694   (  0.000026    0.000034    0.000013 )
      -0.141707    0.104879   -0.015447   (  0.000023    0.000030    0.000012 )
   M - matrix:
       0.033672    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033672    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003058   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8644(7)  3.8626(7) 12.848(3)        
      90.021(16) 90.030(16) 89.971(15) 
      V = 191.78(7) 
    unit cell:
       3.8662(3)  3.8662(3) 12.830(2)       
      90.0       90.0       90.0      
      V = 191.78(4) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 9.000,50 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1624.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-854.6140 max=410529.1710
PROFFIT INFO: background sum: min=-241.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2093.0000 max=16208.0000
PROFFIT INFO: num of signal pixels: min=274 max=2117
PROFFIT INFO: Inet: min=-7256.9502 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.33 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      144     304     438     524     606     808    1094    1400    1584    1656    1670
Percent      8.6    18.2    26.2    31.4    36.3    48.4    65.5    83.8    94.9    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          835     99.88 (completely separated)
 10- 20            1      0.12
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          836    100.00%
Overall                   0.04% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    443279            83       1079674.60          70.81     100.00
    437098-    215503            83        295385.67          36.94     100.00
    214655-    110728            83        145298.56          24.13     100.00
    110330-     65891            83         87056.95          16.18     100.00
     63943-     35854            83         49150.75          11.09     100.00
     35650-     21130            83         27841.93           7.29     100.00
     21023-     10782            83         15286.73           4.33      61.45
     10773-      5099            83          7643.26           2.26      25.30
      5092-      1135            83          3109.67           1.03       3.61
      1087-     -7257            88         -1939.57          -0.45       0.00
------------------------------------------------------------------------------------
   4926351-     -7257           835        169816.18          17.25      68.62
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            83        555828.43          45.97       85.54
      1.87-      1.60            83        172587.06          22.50       86.75
      1.60-      1.33            83        307357.64          26.83       85.54
      1.33-      1.21            83        119920.89          16.32       72.29
      1.21-      1.10            83        184558.36          21.38       81.93
      1.10-      1.03            83        130372.17          15.56       86.75
      1.03-      0.93            83         79869.39           8.72       60.24
      0.93-      0.88            83         47717.93           5.91       46.99
      0.87-      0.82            83         84151.03           7.37       51.81
      0.82-      0.73            88         24549.90           2.85       30.68
------------------------------------------------------------------------------------
      6.40-      0.73           835        169816.18          17.25       68.62
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 19:58:50 2017
Sorting 835 observations
75 unique observations with >     7.00 F2/sig(F2)
835 observations in 2 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2      48     156
Total number of frames 156
Maximum number of 75 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
835 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      16      54
Total number of frames 54
Number of detector regions 16
Observations within the detector region: min=20 (region #1), max=95 (region #7), average=52.2
455 observations >     7.00 F2/sig(F2)
455 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      15      52
Total number of frames 52
Observations within the detector region: min=11 (region #15), max=51 (region #10), average=28.4
Removing 'redundancy=1' reflections
Average redundancy: 5.3 (Out of 455 removed 15 = 440, unique = 83)
440 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      15      52
Total number of frames 52
Observations within the detector region: min=11 (region #15), max=48 (region #6), average=27.5
83 unique data precomputed (should be 83)
83 unique data with 440 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 5.3 (Out of 440 removed 0 = 440, unique = 83)
83 unique data precomputed (should be 83)
83 unique data with 440 observations
RMS deviation of equivalent data = 0.23042
Rint = 0.15732
2 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14910,  wR=   0.24437
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13764,  wR=   0.21281,  Acormin=0.631,  Acormax=1.191, Acor_av=0.826
 F test:    Probability=0.914, F=     1.157
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.14325,  wR=   0.21745,  Acormin=0.515,  Acormax=1.010, Acor_av=0.738
 F test:    Probability=0.704, F=     1.059
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.11290,  wR=   0.17418,  Acormin=0.358,  Acormax=1.208, Acor_av=0.600
 F test:    Probability=1.000, F=     1.675
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.10865,  wR=   0.17141,  Acormin=0.318,  Acormax=1.110, Acor_av=0.573
 F test:    Probability=1.000, F=     1.793
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.09262,  wR=   0.15617,  Acormin=0.249,  Acormax=0.956, Acor_av=0.480
 F test:    Probability=1.000, F=     2.417
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.09809,  wR=   0.16247,  Acormin=0.324,  Acormax=1.231, Acor_av=0.560
 F test:    Probability=1.000, F=     2.135
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.09343,  wR=   0.16015,  Acormin=0.328,  Acormax=1.147, Acor_av=0.551
 F test:    Probability=1.000, F=     2.332
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.08409,  wR=   0.14922,  Acormin=0.265,  Acormax=0.927, Acor_av=0.487
 F test:    Probability=1.000, F=     2.816
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.07900,  wR=   0.13854,  Acormin=0.238,  Acormax=1.044, Acor_av=0.509
 F test:    Probability=1.000, F=     3.081
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.07808,  wR=   0.13750,  Acormin=0.310,  Acormax=1.419, Acor_av=0.564
 F test:    Probability=1.000, F=     3.194
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.07594,  wR=   0.13496,  Acormin=0.293,  Acormax=1.352, Acor_av=0.562
 F test:    Probability=1.000, F=     3.345
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.07453,  wR=   0.13113,  Acormin=0.244,  Acormax=1.139, Acor_av=0.535
 F test:    Probability=1.000, F=     3.394
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.07084,  wR=   0.12291,  Acormin=0.135,  Acormax=1.417, Acor_av=0.560
 F test:    Probability=1.000, F=     3.618
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.06984,  wR=   0.11727,  Acormin=0.216,  Acormax=1.557, Acor_av=0.581
 F test:    Probability=1.000, F=     3.530

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.16801
There are 52 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00953
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 80 pars with 3240 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23042
Using Levenberg-Marquardt:    0.00010
New wR=   0.14552
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15732 with corrections    0.09449
Rint for all data:        0.16801 with corrections    0.10701
0 observations identified as outliers and rejected
Cycle 2
wR=   0.14552
Using Levenberg-Marquardt:    0.00001
New wR=   0.14009
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15732 with corrections    0.09493
Rint for all data:        0.16801 with corrections    0.10717
0 observations identified as outliers and rejected
Cycle 3
wR=   0.14009
Using Levenberg-Marquardt:    0.00000
New wR=   0.13820
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15732 with corrections    0.09541
Rint for all data:        0.16801 with corrections    0.10794
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13820
Using Levenberg-Marquardt:    0.00000
New wR=   0.14015
Using Levenberg-Marquardt:    0.00000
New wR=   0.14015
Using Levenberg-Marquardt:    0.00001
New wR=   0.14015
Using Levenberg-Marquardt:    0.00010
New wR=   0.14014
Using Levenberg-Marquardt:    0.00100
New wR=   0.14003
Using Levenberg-Marquardt:    0.01000
New wR=   0.13941
Using Levenberg-Marquardt:    0.10000
New wR=   0.13859
Using Levenberg-Marquardt:    1.00000
New wR=   0.13834
Using Levenberg-Marquardt:   10.00000
New wR=   0.13823
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15732 with corrections    0.09540
Rint for all data:        0.16801 with corrections    0.10794
Final wR=   0.13823
Final frame scales: Min=  0.6658 Max=  1.4679
Final detector scales: Min=  0.8583 Max=  1.1361
Final absorption correction factors: Amin=  0.8148 Amax=  1.4837
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-12451.0049 max=3839860.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=548.7319 max=28140.0703

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/2 frame:2/110
835 reflections read from tmp file
159 reflections are rejected (120 as outliers, 39 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     37     35     27     15     14      7      7      3      8

Initial Chi^2=   2.63659
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.95911
Current error model SIG(F2)^2 = 369.63*I_RAW +  42.49*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99639
Current error model SIG(F2)^2 = 348.83*I_RAW +  46.44*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99816
Current error model SIG(F2)^2 = 344.49*I_RAW +  49.42*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99905
Current error model SIG(F2)^2 = 342.22*I_RAW +  51.03*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99951
Current error model SIG(F2)^2 = 341.04*I_RAW +  51.87*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99975
Current error model SIG(F2)^2 = 340.42*I_RAW +  52.32*I_BACK+(0.00000*<F2>)^2
Cycle 7, Chi^2=   0.99987
Current error model SIG(F2)^2 = 340.10*I_RAW +  52.55*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99987
Final error model SIG(F2)^2 = 340.10*I_RAW +  52.55*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3839861-    417998            83        975445.68          25.23     100.00
    414718-    203907            83        290854.81          13.04     100.00
    199103-    109158            83        139118.91           9.20     100.00
    109067-     63093            83         85325.36           6.63     100.00
     62628-     34754            83         47927.55           4.67      92.77
     34563-     20925            83         27477.08           3.56      56.63
     20911-      9857            83         15300.43           2.42      22.89
      9763-      5220            83          7361.58           1.68       3.61
      5208-      1131            83          3200.44           0.98       0.00
      1129-    -12451            88         -2261.12          -0.47       0.00
------------------------------------------------------------------------------------
   3839861-    -12451           835        158009.59           6.65      57.25
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            83        484858.42          16.73       84.34
      1.87-      1.60            83        159931.20           8.50       72.29
      1.60-      1.33            83        291096.65          10.06       77.11
      1.33-      1.21            83        112755.28           6.26       59.04
      1.21-      1.10            83        175828.16           8.13       77.11
      1.10-      1.03            83        126635.42           6.12       68.67
      1.03-      0.93            83         81222.15           3.67       51.81
      0.93-      0.88            83         46431.23           2.65       34.94
      0.87-      0.82            83         83350.16           3.20       32.53
      0.82-      0.73            88         25943.01           1.50       17.05
------------------------------------------------------------------------------------
      6.40-      0.73           835        158009.59           6.65       57.25
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87            83        484858.42          16.73       84.34
      6.40-      1.60           166        322394.81          12.62       78.31
      6.40-      1.33           249        311962.09          11.76       77.91
      6.40-      1.21           332        262160.39          10.39       73.19
      6.40-      1.10           415        244893.94           9.94       73.98
      6.40-      1.03           498        225184.19           9.30       73.09
      6.40-      0.93           581        204618.18           8.50       70.05
      6.40-      0.88           664        184844.81           7.77       65.66
      6.40-      0.82           747        173567.63           7.26       61.98
      6.40-      0.73           835        158009.59           6.65       57.25
------------------------------------------------------------------------------------
      6.40-      0.73           835        158009.59           6.65       57.25
 
Scale applied to data: s=0.260 (maximum obs:3839860.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.108; Rsigma      0.082:  data 835  -> merged 196
With outlier rejection...
Rint      0.088; Rsigma      0.082:  data 804  -> merged 196
Rejected total: 31, method kkm 30, method Blessing 1

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.830), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727152, 6.415000


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    2.14       15       16     4.07    93.75       61
   2.08 -    1.60       16       16     7.06   100.00      113
   1.54 -    1.29       16       16     5.50   100.00       88
   1.28 -    1.18       16       16     6.44   100.00      103
   1.17 -    1.07       16       16     4.38   100.00       70
   1.06 -    0.97       16       16     4.69   100.00       75
   0.97 -    0.93       16       16     3.69   100.00       59
   0.93 -    0.88       16       16     3.75   100.00       60
   0.88 -    0.84       16       16     3.69   100.00       59
   0.84 -    0.80       19       19     3.11   100.00       59
 ---------------------------------------------------------------
  12.88 -    0.80      162      163     4.61    99.39      747
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 19:58:49 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864378   3.862594  12.848337  90.0215  90.0297  89.9714 

     792 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.66


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    393    394    401    397    594    537    530    792


N (int>3sigma) =      0    237    241    256    197    367    310    311    472


Mean intensity =    0.0   39.6   36.1   28.2   13.6   34.6   41.6   42.5   39.3


Mean int/sigma =    0.0    8.0    7.6    7.1    4.4    7.6    7.7    7.7    7.7

Lattice type: P chosen          Volume:       191.78

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.863    3.864   12.848   89.97   89.98   89.97 

Niggli form:     a.a =    14.920      b.b =    14.933      c.c =   165.080
                 b.c =     0.026      a.c =     0.019      a.b =     0.007 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.035    TETRAGONAL P-lattice R(int) = 0.072 [   535] Vol =    191.8
Cell:    3.863   3.864  12.848   89.97   89.98   89.97    Volume:       191.78
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.038  ORTHORHOMBIC C-lattice R(int) = 0.071 [   500] Vol =    383.6
Cell:    5.465   5.462  12.848   89.99   89.96   89.97    Volume:       383.56
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.033  ORTHORHOMBIC P-lattice R(int) = 0.076 [   502] Vol =    191.8
Cell:    3.863   3.864  12.848   89.97   89.98   89.97    Volume:       191.78
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.016    MONOCLINIC C-lattice R(int) = 0.064 [   365] Vol =    191.8
Cell:    5.465   5.462  12.848   89.99   90.04   90.03    Volume:       383.56
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.022    MONOCLINIC C-lattice R(int) = 0.064 [   365] Vol =    191.8
Cell:    5.465   5.462  12.848   90.01   90.04   89.97    Volume:       383.56
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.027    MONOCLINIC P-lattice R(int) = 0.064 [   381] Vol =    191.8
Cell:    3.863   3.864  12.848   90.03   90.02   89.97    Volume:       191.78
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.032    MONOCLINIC P-lattice R(int) = 0.061 [   379] Vol =    191.8
Cell:    3.863  12.848   3.864   89.97   90.03   90.02    Volume:       191.78
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.020    MONOCLINIC P-lattice R(int) = 0.073 [   379] Vol =    191.8
Cell:    3.864   3.863  12.848   90.02   90.03   89.97    Volume:       191.78
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.057 [   230] Vol =    191.8
Cell:    3.863   3.864  12.848   89.97   89.98   89.97    Volume:       191.78
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    394    393    401    397    594    537    530    792


N (int>3sigma) =      0    241    237    256    197    367    310    311    472


Mean intensity =    0.0   36.1   39.6   28.2   13.6   34.6   41.6   42.5   39.3


Mean int/sigma =    0.0    7.6    8.0    7.1    4.4    7.6    7.7    7.7    7.7


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.097 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    26     7   124   115   117    81
 N I>3s    5     8     0     0    89    76    71    40
 <I>    64.3  54.3  -0.0   0.3  37.7  45.3  18.0  25.1
 <I/s>  10.7  11.3   0.1   0.4   9.8  10.4   6.0   5.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.072      518
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.077      576

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.862594   3.864378  12.848337  89.9703  89.9785  89.9714
ZERR    1.00   0.000712   0.000687   0.002816   0.0160   0.0163   0.0147
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3758302-  259243      131      122       28    4.4    744406.26    21.40    0.064    0.062
   251529-  101456      146      138       28    4.9    157892.55     9.40    0.112    0.144
    95545-   39278      120      117       28    4.2     63812.11     5.59    0.157    0.198
    39175-   19515      123      119       28    4.3     27943.23     3.29    0.212    0.256
    19308-    7519       97       94       28    3.4     12779.04     2.18    0.279    0.344
     7273-    2077       97       97       28    3.5      4863.53     1.21    0.426    0.624
     2027-   -4423      121      117       28    4.2        10.78     0.04    0.933    2.090
------------------------------------------------------------------------------------------
  3758302-   -4423      835      804      196    4.1    155562.50     6.57    0.088    0.095
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.66      159      152       28             5.4    331089.70    12.80    0.041    0.041     0.040
1.66-1.22      162      157       28             5.6    198770.54     8.29    0.090    0.082     0.069
1.22-1.04      168      161       28             5.8    145489.48     6.84    0.126    0.152     0.099
1.03-0.93      111      103       28             3.7     71919.77     3.41    0.159    0.160     0.154
0.92-0.86      108      105       28             3.8     86695.03     3.59    0.137    0.165     0.158
0.85-0.78       83       82       28             2.9     31089.93     1.68    0.203    0.223     0.296
0.77-0.73       44       44       28             1.6     23994.20     1.50    0.267    0.331     0.370
------------------------------------------------------------------------------------------------------
 inf-0.73      835      804      196             4.1    155562.50     6.57    0.088    0.095     0.082
 inf-0.80      778      747      162             4.6    165635.42     6.95    0.087    0.093     0.079
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.66      152       29       28   96.6      5.4    331089.70    31.24    0.041    0.017
1.66-1.22      157       28       28  100.0      5.6    198770.54    22.06    0.090    0.031
1.22-1.04      161       28       28  100.0      5.8    145489.48    18.89    0.126    0.049
1.03-0.93      103       28       28  100.0      3.7     71919.77     6.52    0.159    0.077
0.92-0.86      105       28       28  100.0      3.8     86695.03     7.62    0.137    0.087
0.85-0.78       82       29       28   96.6      2.9     31089.93     2.91    0.203    0.185
0.77-0.73       44       40       28   70.0      1.6     23994.20     1.95    0.267    0.324
--------------------------------------------------------------------------------------------
 inf-0.73      804      210      196   93.3      4.1    155562.50    16.23    0.088    0.044
 inf-0.80      747      163      162   99.4      4.6    165635.42    17.31    0.087    0.041
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:00:38 2017)
ID: 2156; threads 26; handles 891; mem 412360.00 (811488.00)kB; time: 2d 21h 25m 21s

MEMORY INFO: Memory PF:981.0, Ph:990.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.6,peak PF: 507.8, WS: 226.2, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:00:38 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000029    0.000039    0.000015 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000034    0.000013 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000030    0.000012 )
      3.86872 (    0.00068 )     3.86925 (    0.00072 )    12.88557 (    0.00282 )
     89.93104 (    0.01642 )    89.70881 (    0.01591 )    89.99474 (    0.01471 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_crystal.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_datared.ini_report)
DELETE INFO: Deleting rrprof file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:00:38 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000029    0.000039    0.000015 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000034    0.000013 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000030    0.000012 )
   M - matrix:
       0.033690   -0.000017    0.000005   (  0.000009    0.000008    0.000003 )
      -0.000017    0.033721    0.000004   (  0.000008    0.000012    0.000003 )
       0.000005    0.000004    0.003048   (  0.000003    0.000003    0.000002 )
    unit cell:
       3.8687(7)  3.8692(7) 12.886(3)        
      89.931(16) 89.709(16) 89.995(15) 
      V = 192.88(7) 
    unit cell:
       3.8662(3)  3.8662(3) 12.830(2)       
      90.0       90.0       90.0      
      V = 191.78(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_51.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.rpb
PROFFITPEAK info: 350 peaks in the peak location table
UB fit with 121 obs out of 144 (total:144,skipped:0) (84.03%)
   UB - matrix:
       0.096069    0.057339   -0.043795   (  0.000112    0.000115    0.000066 )
      -0.066831   -0.139127   -0.029705   (  0.000083    0.000085    0.000049 )
      -0.141453    0.104836   -0.015455   (  0.000066    0.000068    0.000039 )
   M - matrix:
       0.033704   -0.000023   -0.000036   (  0.000031    0.000022    0.000011 )
      -0.000023    0.033635    0.000001   (  0.000022    0.000031    0.000011 )
      -0.000036    0.000001    0.003039   (  0.000011    0.000011    0.000007 )
    unit cell:
       3.864(2)  3.868(2) 12.866(11)       
      90.01(6)  89.80(6)  89.96(5)   
      V = 192.3(2) 
UB fit with 121 obs out of 144 (total:144,skipped:0) (84.03%)
   UB - matrix:
       0.096069    0.057339   -0.043795   (  0.000112    0.000115    0.000066 )
      -0.066831   -0.139127   -0.029705   (  0.000083    0.000085    0.000049 )
      -0.141453    0.104836   -0.015455   (  0.000066    0.000068    0.000039 )
   M - matrix:
       0.033704   -0.000023   -0.000036   (  0.000031    0.000022    0.000011 )
      -0.000023    0.033635    0.000001   (  0.000022    0.000031    0.000011 )
      -0.000036    0.000001    0.003039   (  0.000011    0.000011    0.000007 )
    unit cell:
       3.864(2)  3.868(2) 12.866(11)       
      90.01(6)  89.80(6)  89.96(5)   
      V = 192.3(2) 
OTKP changes: 60 1 1 1 
OTKP changes: 60 1 1 1 
OTKP changes: 60 1 1 1 
   UB - matrix:
       0.095791    0.057272   -0.043763   (  0.000093    0.000103    0.000062 )
      -0.066850   -0.139144   -0.029766   (  0.000071    0.000078    0.000047 )
      -0.141308    0.104779   -0.015577   (  0.000053    0.000058    0.000035 )
   M - matrix:
       0.033613   -0.000018   -0.000001   (  0.000025    0.000019    0.000010 )
      -0.000018    0.033620    0.000003   (  0.000019    0.000028    0.000010 )
      -0.000001    0.000003    0.003044   (  0.000010    0.000010    0.000006 )
UB fit with 128 obs out of 144 (total:144,skipped:0) (88.89%)
    unit cell:
       3.869(2)  3.868(2) 12.856(10)       
      90.02(5)  89.99(5)  89.97(4)   
      V = 192.4(2) 
UB fit with 128 obs out of 144 (total:144,skipped:0) (88.89%)
   UB - matrix:
       0.095791    0.057272   -0.043763   (  0.000093    0.000103    0.000062 )
      -0.066850   -0.139144   -0.029766   (  0.000071    0.000078    0.000047 )
      -0.141308    0.104779   -0.015577   (  0.000053    0.000058    0.000035 )
   M - matrix:
       0.033613   -0.000018   -0.000001   (  0.000025    0.000019    0.000010 )
      -0.000018    0.033620    0.000003   (  0.000019    0.000028    0.000010 )
      -0.000001    0.000003    0.003044   (  0.000010    0.000010    0.000006 )
    unit cell:
       3.869(2)  3.868(2) 12.856(10)       
      90.02(5)  89.99(5)  89.97(4)   
      V = 192.4(2) 
OTKP changes: 60 1 1 1 
OTKP changes: 60 1 1 1 
OTKP changes: 60 1 1 1 
OTKP changes: 60 1 1 1 
OTKP changes: 60 1 1 1 
OTKP changes: 60 1 1 1 
144 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"
Run 2 Omega scan: (-41.000 - 34.000,75 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 530 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095791    0.057272   -0.043763   (  0.000093    0.000103    0.000062 )
      -0.066850   -0.139144   -0.029766   (  0.000071    0.000078    0.000047 )
      -0.141308    0.104779   -0.015577   (  0.000053    0.000058    0.000035 )
   M - matrix:
       0.033613   -0.000018   -0.000001   (  0.000025    0.000019    0.000010 )
      -0.000018    0.033620    0.000003   (  0.000019    0.000028    0.000010 )
      -0.000001    0.000003    0.003044   (  0.000010    0.000010    0.000006 )
UB fit with 128 obs out of 144 (total:144,skipped:0) (88.89%)
    unit cell:
       3.869(2)  3.868(2) 12.856(10)       
      90.02(5)  89.99(5)  89.97(4)   
      V = 192.4(2) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095791    0.057272   -0.043763   (  0.000093    0.000103    0.000062 )
      -0.066850   -0.139144   -0.029766   (  0.000071    0.000078    0.000047 )
      -0.141308    0.104779   -0.015577   (  0.000053    0.000058    0.000035 )
   M - matrix:
       0.033613   -0.000018   -0.000001   (  0.000025    0.000019    0.000010 )
      -0.000018    0.033620    0.000003   (  0.000019    0.000028    0.000010 )
      -0.000001    0.000003    0.003044   (  0.000010    0.000010    0.000006 )
UB fit with 128 obs out of 144 (total:144,skipped:0) (88.89%)
    unit cell:
       3.869(2)  3.868(2) 12.856(10)       
      90.02(5)  89.99(5)  89.97(4)   
      V = 192.4(2) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.rpb
47 of 196 peaks identified as outliers and rejected
149 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
149 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2.tabbin file
149 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.50  |        15    |    0.817 ( 0.112)   |    0.741 ( 0.071)   |    3.794 ( 0.792)   |
  2.46- 1.85  |        15    |    0.912 ( 0.154)   |    0.789 ( 0.216)   |    3.752 ( 0.998)   |
  1.85- 1.67  |        15    |    0.770 ( 0.084)   |    0.697 ( 0.100)   |    3.497 ( 1.014)   |
  1.67- 1.43  |        15    |    0.883 ( 0.156)   |    0.698 ( 0.119)   |    3.424 ( 1.232)   |
  1.43- 1.33  |        15    |    0.928 ( 0.130)   |    0.694 ( 0.148)   |    3.293 ( 0.679)   |
  1.33- 1.20  |        15    |    0.895 ( 0.158)   |    0.691 ( 0.104)   |    3.333 ( 0.968)   |
  1.20- 1.09  |        15    |    0.876 ( 0.104)   |    0.699 ( 0.095)   |    2.991 ( 0.809)   |
  1.09- 1.04  |        15    |    0.816 ( 0.148)   |    0.608 ( 0.093)   |    2.822 ( 0.927)   |
  1.04- 0.90  |        15    |    0.816 ( 0.127)   |    0.584 ( 0.058)   |    3.148 ( 0.854)   |
  0.88- 0.74  |        14    |    0.909 ( 0.182)   |    0.587 ( 0.058)   |    3.049 ( 0.736)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       149    |    0.862 ( 0.147)   |    0.680 ( 0.132)   |    3.312 ( 0.964)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
UB fit with 149 obs out of 149 (total:149,skipped:0) (100.00%)
   UB - matrix:
       0.095552    0.057275   -0.043755   (  0.000028    0.000040    0.000021 )
      -0.067150   -0.139248   -0.029739   (  0.000026    0.000036    0.000019 )
      -0.141466    0.104848   -0.015454   (  0.000021    0.000030    0.000016 )
   M - matrix:
       0.033652   -0.000009    0.000002   (  0.000009    0.000008    0.000004 )
      -0.000009    0.033664    0.000015   (  0.000008    0.000013    0.000004 )
       0.000002    0.000015    0.003038   (  0.000004    0.000004    0.000002 )
    unit cell:
       3.8666(8)  3.8659(9) 12.869(4)        
      90.08(2)   90.01(2)   89.984(18) 
      V = 192.37(8) 
OTKP changes: 149 1 1 1 
OTKP changes: 149 1 1 1 
OTKP changes: 149 1 1 1 
   No constraint
   UB - matrix:
       0.095586    0.057273   -0.043768   (  0.000028    0.000040    0.000021 )
      -0.067150   -0.139252   -0.029740   (  0.000025    0.000036    0.000019 )
      -0.141496    0.104837   -0.015439   (  0.000020    0.000029    0.000015 )
   M - matrix:
       0.033667   -0.000009   -0.000002   (  0.000009    0.000008    0.000004 )
      -0.000009    0.033662    0.000016   (  0.000008    0.000012    0.000004 )
      -0.000002    0.000016    0.003038   (  0.000004    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095586    0.057273   -0.043768   (  0.000028    0.000040    0.000021 )
      -0.067150   -0.139252   -0.029740   (  0.000025    0.000036    0.000019 )
      -0.141496    0.104837   -0.015439   (  0.000020    0.000029    0.000015 )
   M - matrix:
       0.033658    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033658    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003038   (  0.000000    0.000000    0.000002 )
UB fit with 149 obs out of 149 (total:149,skipped:0) (100.00%)
    unit cell:
       3.8657(8)  3.8660(8) 12.868(4)        
      90.09(2)   89.99(2)   89.985(17) 
      V = 192.30(8) 
    unit cell:
       3.8658(2)  3.8658(2) 12.868(5)       
      90.0       90.0       90.0      
      V = 192.30(8) 

*** 3D peak analysis started - run 2 (2nd cycle) ***
Run 2 Omega scan: (-41.000 - 34.000,75 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 531 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095586    0.057273   -0.043768   (  0.000028    0.000040    0.000021 )
      -0.067150   -0.139252   -0.029740   (  0.000025    0.000036    0.000019 )
      -0.141496    0.104837   -0.015439   (  0.000020    0.000029    0.000015 )
   M - matrix:
       0.033667   -0.000009   -0.000002   (  0.000009    0.000008    0.000004 )
      -0.000009    0.033662    0.000016   (  0.000008    0.000012    0.000004 )
      -0.000002    0.000016    0.003038   (  0.000004    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095586    0.057273   -0.043768   (  0.000028    0.000040    0.000021 )
      -0.067150   -0.139252   -0.029740   (  0.000025    0.000036    0.000019 )
      -0.141496    0.104837   -0.015439   (  0.000020    0.000029    0.000015 )
   M - matrix:
       0.033658    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033658    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003038   (  0.000000    0.000000    0.000002 )
UB fit with 149 obs out of 149 (total:149,skipped:0) (100.00%)
    unit cell:
       3.8657(8)  3.8660(8) 12.868(4)        
      90.09(2)   89.99(2)   89.985(17) 
      V = 192.30(8) 
    unit cell:
       3.8658(2)  3.8658(2) 12.868(5)       
      90.0       90.0       90.0      
      V = 192.30(8) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095586    0.057273   -0.043768   (  0.000028    0.000040    0.000021 )
      -0.067150   -0.139252   -0.029740   (  0.000025    0.000036    0.000019 )
      -0.141496    0.104837   -0.015439   (  0.000020    0.000029    0.000015 )
   M - matrix:
       0.033667   -0.000009   -0.000002   (  0.000009    0.000008    0.000004 )
      -0.000009    0.033662    0.000016   (  0.000008    0.000012    0.000004 )
      -0.000002    0.000016    0.003038   (  0.000004    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095586    0.057273   -0.043768   (  0.000028    0.000040    0.000021 )
      -0.067150   -0.139252   -0.029740   (  0.000025    0.000036    0.000019 )
      -0.141496    0.104837   -0.015439   (  0.000020    0.000029    0.000015 )
   M - matrix:
       0.033658    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033658    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003038   (  0.000000    0.000000    0.000002 )
UB fit with 149 obs out of 149 (total:149,skipped:0) (100.00%)
    unit cell:
       3.8657(8)  3.8660(8) 12.868(4)        
      90.09(2)   89.99(2)   89.985(17) 
      V = 192.30(8) 
    unit cell:
       3.8658(2)  3.8658(2) 12.868(5)       
      90.0       90.0       90.0      
      V = 192.30(8) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.rpb
56 of 199 peaks identified as outliers and rejected
143 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
143 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2.tabbin file
143 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.46  |        14    |    0.841 ( 0.118)   |    0.720 ( 0.095)   |    3.911 ( 0.817)   |
  2.30- 1.85  |        14    |    0.889 ( 0.167)   |    0.760 ( 0.224)   |    3.630 ( 0.911)   |
  1.71- 1.67  |        14    |    0.748 ( 0.098)   |    0.689 ( 0.093)   |    3.080 ( 0.991)   |
  1.67- 1.43  |        14    |    0.908 ( 0.141)   |    0.679 ( 0.135)   |    3.392 ( 1.054)   |
  1.43- 1.33  |        14    |    0.927 ( 0.131)   |    0.693 ( 0.143)   |    3.282 ( 0.716)   |
  1.28- 1.20  |        14    |    0.873 ( 0.172)   |    0.680 ( 0.104)   |    3.143 ( 1.084)   |
  1.20- 1.10  |        14    |    0.874 ( 0.128)   |    0.679 ( 0.069)   |    2.993 ( 0.935)   |
  1.09- 1.04  |        14    |    0.826 ( 0.177)   |    0.584 ( 0.082)   |    2.664 ( 0.976)   |
  1.04- 0.90  |        14    |    0.768 ( 0.116)   |    0.578 ( 0.066)   |    2.994 ( 0.713)   |
  0.90- 0.74  |        17    |    0.900 ( 0.153)   |    0.555 ( 0.072)   |    2.785 ( 0.761)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       143    |    0.856 ( 0.153)   |    0.659 ( 0.134)   |    3.179 ( 0.972)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-13.0  |        33    |    1.191 ( 0.417)   |    0.821 ( 0.135)   |    3.522 ( 0.877)   |
 13.1-18.4  |        33    |    1.436 ( 0.662)   |    0.797 ( 0.094)   |    3.322 ( 1.077)   |
 18.4-23.2  |        33    |    1.243 ( 0.605)   |    0.758 ( 0.102)   |    3.138 ( 0.839)   |
 23.2-25.8  |        33    |    1.275 ( 0.596)   |    0.718 ( 0.084)   |    3.126 ( 0.962)   |
 25.8-29.2  |        33    |    1.172 ( 0.447)   |    0.674 ( 0.089)   |    2.853 ( 0.961)   |
 29.2-32.8  |        33    |    1.226 ( 0.513)   |    0.662 ( 0.103)   |    2.834 ( 0.827)   |
 32.8-35.8  |        33    |    1.231 ( 0.591)   |    0.639 ( 0.113)   |    2.936 ( 1.046)   |
 35.8-38.5  |        33    |    1.166 ( 0.465)   |    0.593 ( 0.088)   |    2.126 ( 0.989)   |
 38.5-42.9  |        33    |    1.321 ( 0.558)   |    0.594 ( 0.105)   |    2.752 ( 0.970)   |
 43.0-49.1  |        28    |    1.263 ( 0.508)   |    0.520 ( 0.094)   |    2.623 ( 0.809)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.1  |       325    |    1.252 ( 0.547)   |    0.680 ( 0.136)   |    2.928 ( 1.012)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0021 b=1.12
 e2 dimension: a=-0.0125 b=1.41
 e3 dimension: a=-0.0078 b=1.29

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3978 lp-corr:      3963
Maximum peak integral for reflections I/sig<=    100 - raw:    413082 lp-corr:    188711
Maximum peak integral for reflections I/sig<=  10000 - raw:    800169 lp-corr:    302625
PROFFITPEAK - Finished at Mon May 08 20:00:51 2017
PROFFITMAIN - Started at Mon May 08 20:00:51 2017
OTKP changes: 324 2 2 2 
OTKP changes: 324 2 2 2 
OTKP changes: 324 2 2 2 
   No constraint
   UB - matrix:
       0.095253    0.057273   -0.043841   (  0.000028    0.000037    0.000014 )
      -0.067253   -0.139236   -0.029667   (  0.000021    0.000029    0.000011 )
      -0.141603    0.104806   -0.015406   (  0.000018    0.000024    0.000009 )
   M - matrix:
       0.033648   -0.000021    0.000001   (  0.000008    0.000007    0.000002 )
      -0.000021    0.033651    0.000005   (  0.000007    0.000010    0.000003 )
       0.000001    0.000005    0.003039   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095253    0.057273   -0.043841   (  0.000028    0.000037    0.000014 )
      -0.067253   -0.139236   -0.029667   (  0.000021    0.000029    0.000011 )
      -0.141603    0.104806   -0.015406   (  0.000018    0.000024    0.000009 )
   M - matrix:
       0.033632    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033632    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 324 obs out of 325 (total:325,skipped:0) (99.69%)
    unit cell:
       3.8668(6)  3.8666(6) 12.866(3)        
      90.029(14) 90.004(14) 89.964(12) 
      V = 192.36(6) 
    unit cell:
       3.86803(14)  3.86803(14) 12.8569(13)       
      90.0         90.0         90.0        
      V = 192.36(2) 
Run 1 has been already processed

*** 3D integration started - run 2 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
UB fit with 143 obs out of 143 (total:143,skipped:0) (100.00%)
   UB - matrix:
       0.095500    0.057337   -0.043767   (  0.000025    0.000034    0.000017 )
      -0.067242   -0.139219   -0.029735   (  0.000024    0.000032    0.000017 )
      -0.141565    0.104865   -0.015394   (  0.000023    0.000031    0.000016 )
   M - matrix:
       0.033682   -0.000008   -0.000001   (  0.000009    0.000007    0.000003 )
      -0.000008    0.033666    0.000016   (  0.000007    0.000012    0.000004 )
      -0.000001    0.000016    0.003037   (  0.000003    0.000004    0.000002 )
    unit cell:
       3.8648(8)  3.8657(8) 12.872(3)        
      90.090(18) 89.994(18) 89.986(16) 
      V = 192.31(7) 
OTKP changes: 143 1 1 1 
OTKP changes: 143 1 1 1 
OTKP changes: 143 1 1 1 
OTKP changes: 143 1 1 1 
OTKP changes: 143 1 1 1 
OTKP changes: 143 1 1 1 
Run 2 Omega scan: (-41.000 - 34.000,75 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 596 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095500    0.057337   -0.043767   (  0.000025    0.000034    0.000017 )
      -0.067242   -0.139219   -0.029735   (  0.000024    0.000032    0.000017 )
      -0.141565    0.104865   -0.015394   (  0.000023    0.000031    0.000016 )
   M - matrix:
       0.033682   -0.000008   -0.000001   (  0.000009    0.000007    0.000003 )
      -0.000008    0.033666    0.000016   (  0.000007    0.000012    0.000004 )
      -0.000001    0.000016    0.003037   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095500    0.057337   -0.043767   (  0.000025    0.000034    0.000017 )
      -0.067242   -0.139219   -0.029735   (  0.000024    0.000032    0.000017 )
      -0.141565    0.104865   -0.015394   (  0.000023    0.000031    0.000016 )
   M - matrix:
       0.033665    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033665    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003038   (  0.000000    0.000000    0.000002 )
UB fit with 143 obs out of 143 (total:143,skipped:0) (100.00%)
    unit cell:
       3.8648(8)  3.8657(8) 12.872(3)        
      90.090(18) 89.994(18) 89.986(16) 
      V = 192.31(7) 
    unit cell:
       3.8657(2)  3.8657(2) 12.869(4)       
      90.0       90.0       90.0      
      V = 192.31(6) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095459    0.057314   -0.043751   (  0.000025    0.000033    0.000017 )
      -0.067228   -0.139169   -0.029714   (  0.000024    0.000032    0.000017 )
      -0.141521    0.104826   -0.015379   (  0.000023    0.000031    0.000016 )
   M - matrix:
       0.033660   -0.000008   -0.000002   (  0.000009    0.000007    0.000003 )
      -0.000008    0.033641    0.000016   (  0.000007    0.000012    0.000004 )
      -0.000002    0.000016    0.003034   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095459    0.057314   -0.043751   (  0.000025    0.000033    0.000017 )
      -0.067228   -0.139169   -0.029714   (  0.000024    0.000032    0.000017 )
      -0.141521    0.104826   -0.015379   (  0.000023    0.000031    0.000016 )
   M - matrix:
       0.033643    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033643    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003036   (  0.000000    0.000000    0.000002 )
UB fit with 143 obs out of 143 (total:143,skipped:0) (100.00%)
    unit cell:
       3.8661(8)  3.8672(8) 12.878(3)        
      90.088(18) 89.987(18) 89.987(16) 
      V = 192.54(7) 
    unit cell:
       3.8673(2)  3.8673(2) 12.874(4)       
      90.0       90.0       90.0      
      V = 192.54(6) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 2) *******
   No constraint
   UB - matrix:
       0.095459    0.057314   -0.043751   (  0.000025    0.000033    0.000017 )
      -0.067228   -0.139169   -0.029714   (  0.000024    0.000032    0.000017 )
      -0.141521    0.104826   -0.015379   (  0.000023    0.000031    0.000016 )
   M - matrix:
       0.033660   -0.000008   -0.000002   (  0.000009    0.000007    0.000003 )
      -0.000008    0.033641    0.000016   (  0.000007    0.000012    0.000004 )
      -0.000002    0.000016    0.003034   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095459    0.057314   -0.043751   (  0.000025    0.000033    0.000017 )
      -0.067228   -0.139169   -0.029714   (  0.000024    0.000032    0.000017 )
      -0.141521    0.104826   -0.015379   (  0.000023    0.000031    0.000016 )
   M - matrix:
       0.033643    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033643    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003036   (  0.000000    0.000000    0.000002 )
UB fit with 143 obs out of 143 (total:143,skipped:0) (100.00%)
    unit cell:
       3.8661(8)  3.8672(8) 12.878(3)        
      90.088(18) 89.987(18) 89.987(16) 
      V = 192.54(7) 
    unit cell:
       3.8673(2)  3.8673(2) 12.874(4)       
      90.0       90.0       90.0      
      V = 192.54(6) 
*** End best per run unit cell (run 2) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095287    0.057326   -0.043895   (  0.000027    0.000036    0.000013 )
      -0.067313   -0.139384   -0.029709   (  0.000024    0.000032    0.000012 )
      -0.141726    0.104866   -0.015437   (  0.000021    0.000028    0.000010 )
   M - matrix:
       0.033697   -0.000017    0.000005   (  0.000008    0.000007    0.000003 )
      -0.000017    0.033711    0.000006   (  0.000007    0.000011    0.000003 )
       0.000005    0.000006    0.003048   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095287    0.057326   -0.043895   (  0.000027    0.000036    0.000013 )
      -0.067313   -0.139384   -0.029709   (  0.000024    0.000032    0.000012 )
      -0.141726    0.104866   -0.015437   (  0.000021    0.000028    0.000010 )
   M - matrix:
       0.033675    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033675    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003054   (  0.000000    0.000000    0.000001 )
UB fit with 324 obs out of 325 (total:325,skipped:0) (99.69%)
    unit cell:
       3.8640(6)  3.8632(7) 12.848(3)        
      90.033(15) 90.028(15) 89.970(14) 
      V = 191.79(6) 
    unit cell:
       3.8655(3)  3.8655(3) 12.835(2)       
      90.0       90.0       90.0      
      V = 191.79(4) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 3 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
975 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:00:56 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 34.000,75 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1628.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-857.5597 max=410529.1710
PROFFIT INFO: background sum: min=-241.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2128.0000 max=16208.0000
PROFFIT INFO: num of signal pixels: min=278 max=2117
PROFFIT INFO: Inet: min=-7194.0278 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.29 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       83     171     251     307     357     472     644     819     925     967     974
Percent      8.5    17.6    25.8    31.5    36.7    48.5    66.1    84.1    95.0    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          974     99.90 (completely separated)
 10- 20            1      0.10
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          975    100.00%
Overall                   0.03% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    411756            97       1048122.80          69.19     100.00
    409440-    209875            97        284433.88          37.10     100.00
    209047-    106384            97        139968.86          23.28     100.00
    106124-     61128            97         82297.04          15.61     100.00
     60861-     34621            97         45608.12          10.62     100.00
     34412-     20495            97         26731.94           7.06     100.00
     20302-     10173            97         14745.07           4.36      59.79
     10157-      5118            97          7603.77           2.37      24.74
      5092-      1058            97          3101.05           1.04       3.09
       976-     -7194           101         -1816.78          -0.48       0.00
------------------------------------------------------------------------------------
   4926351-     -7194           974        164394.17          16.94      68.48
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            97        531912.20          44.49       83.51
      1.87-      1.65            97        156692.58          21.73       84.54
      1.65-      1.34            97        319319.31          26.99       85.57
      1.34-      1.21            97        109272.39          15.23       69.07
      1.21-      1.10            97        180746.86          21.42       83.51
      1.10-      1.02            97        129761.40          15.57       84.54
      1.02-      0.93            97         76334.21           8.79       62.89
      0.93-      0.88            97         45043.38           5.99       50.52
      0.88-      0.82            97         74891.01           6.76       48.45
      0.82-      0.73           101         25688.19           3.02       33.66
------------------------------------------------------------------------------------
      6.40-      0.73           974        164394.17          16.94       68.48
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:00:56 2017
Sorting 974 observations
103 unique observations with >     7.00 F2/sig(F2)
974 observations in 2 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2      73     181
Total number of frames 181
Maximum number of 103 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
974 observations in 2 runs
Run #  start #  end #  total #
    1       0      54      55
    2       1      36      91
Total number of frames 91
Number of detector regions 16
Observations within the detector region: min=27 (region #1), max=101 (region #7), average=60.9
528 observations >     7.00 F2/sig(F2)
528 observations in 2 runs
Run #  start #  end #  total #
    1       1      54      54
    2       1      36      90
Total number of frames 90
Observations within the detector region: min=13 (region #15), max=56 (region #10), average=33.0
Removing 'redundancy=1' reflections
Average redundancy: 4.7 (Out of 528 removed 22 = 506, unique = 107)
506 observations in 2 runs
Run #  start #  end #  total #
    1       1      54      54
    2       1      36      90
Total number of frames 90
Observations within the detector region: min=13 (region #15), max=51 (region #6), average=31.6
107 unique data precomputed (should be 107)
107 unique data with 506 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 4.7 (Out of 506 removed 0 = 506, unique = 107)
107 unique data precomputed (should be 107)
107 unique data with 506 observations
RMS deviation of equivalent data = 0.22793
Rint = 0.16236
2 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15466,  wR=   0.24955
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14215,  wR=   0.21394,  Acormin=0.600,  Acormax=1.188, Acor_av=0.824
 F test:    Probability=0.939, F=     1.169
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13766,  wR=   0.21052,  Acormin=0.481,  Acormax=1.054, Acor_av=0.726
 F test:    Probability=0.982, F=     1.237
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.10975,  wR=   0.17960,  Acormin=0.333,  Acormax=1.284, Acor_av=0.582
 F test:    Probability=1.000, F=     1.916
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.10286,  wR=   0.17260,  Acormin=0.319,  Acormax=1.133, Acor_av=0.570
 F test:    Probability=1.000, F=     2.164
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08617,  wR=   0.16092,  Acormin=0.267,  Acormax=0.953, Acor_av=0.473
 F test:    Probability=1.000, F=     3.027
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.09598,  wR=   0.16606,  Acormin=0.316,  Acormax=1.200, Acor_av=0.547
 F test:    Probability=1.000, F=     2.420
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.08790,  wR=   0.15957,  Acormin=0.327,  Acormax=1.118, Acor_av=0.547
 F test:    Probability=1.000, F=     2.862
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.07734,  wR=   0.15038,  Acormin=0.266,  Acormax=0.937, Acor_av=0.488
 F test:    Probability=1.000, F=     3.626
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.07471,  wR=   0.14066,  Acormin=0.247,  Acormax=0.967, Acor_av=0.513
 F test:    Probability=1.000, F=     3.768
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.08032,  wR=   0.14372,  Acormin=0.294,  Acormax=1.424, Acor_av=0.543
 F test:    Probability=1.000, F=     3.297
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.07718,  wR=   0.13976,  Acormin=0.300,  Acormax=1.320, Acor_av=0.542
 F test:    Probability=1.000, F=     3.540
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.07304,  wR=   0.13379,  Acormin=0.249,  Acormax=1.136, Acor_av=0.535
 F test:    Probability=1.000, F=     3.874
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.06891,  wR=   0.12235,  Acormin=0.151,  Acormax=1.361, Acor_av=0.569
 F test:    Probability=1.000, F=     4.212
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.06780,  wR=   0.11780,  Acormin=0.178,  Acormax=1.555, Acor_av=0.586
 F test:    Probability=1.000, F=     4.155

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.17168
There are 90 active scales (one needs to be fixed)
Refinement control: frame scale #70 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00889
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 118 pars with 7021 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22793
Using Levenberg-Marquardt:    0.00010
New wR=   0.13787
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16236 with corrections    0.08953
Rint for all data:        0.17168 with corrections    0.10102
0 observations identified as outliers and rejected
Cycle 2
wR=   0.13787
Using Levenberg-Marquardt:    0.00001
New wR=   0.13447
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16236 with corrections    0.09214
Rint for all data:        0.17168 with corrections    0.10347
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13447
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.17277
Using Levenberg-Marquardt:    0.10000
New wR=   0.13272
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16236 with corrections    0.08971
Rint for all data:        0.17168 with corrections    0.10118
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13272
Using Levenberg-Marquardt:    0.01000
New wR=   0.14698
Using Levenberg-Marquardt:    0.10000
New wR=   0.13245
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16236 with corrections    0.08914
Rint for all data:        0.17168 with corrections    0.10070
0 observations identified as outliers and rejected
Cycle 5
wR=   0.13245
Using Levenberg-Marquardt:    0.01000
New wR=   0.13623
Using Levenberg-Marquardt:    0.10000
New wR=   0.13234
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16236 with corrections    0.08892
Rint for all data:        0.17168 with corrections    0.10053
Final wR=   0.13234
Final frame scales: Min=  0.7921 Max=  1.9314
Final detector scales: Min=  0.9292 Max=  1.1282
Final absorption correction factors: Amin=  0.7390 Amax=  1.4855
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-13040.6660 max=3695465.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=521.4327 max=27621.9297

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/2 frame:2/110
974 reflections read from tmp file
182 reflections are rejected (137 as outliers, 45 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     64     59     40     11     12     11      9      1      4

Initial Chi^2=   1.99622
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   1.00227
Current error model SIG(F2)^2 = 206.44*I_RAW +  84.97*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99654
Current error model SIG(F2)^2 = 198.86*I_RAW +  96.39*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99901
Current error model SIG(F2)^2 = 195.58*I_RAW +  99.83*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99971
Current error model SIG(F2)^2 = 194.58*I_RAW + 100.92*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99991
Current error model SIG(F2)^2 = 194.28*I_RAW + 101.25*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99991
Final error model SIG(F2)^2 = 194.28*I_RAW + 101.25*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3695466-    401119            97        943200.00          32.65     100.00
    393085-    191219            97        278619.87          17.35     100.00
    190573-    103919            97        134132.19          11.41     100.00
    103290-     58170            97         79090.41           8.23     100.00
     58133-     33047            97         44897.05           5.64     100.00
     32608-     19951            97         26612.91           4.40      80.41
     19898-      9948            97         14851.99           2.89      32.99
      9863-      5121            97          7373.15           1.91       9.28
      5107-      1049            97          3186.03           1.05       1.03
       907-    -13041           101         -2086.85          -0.50       0.00
------------------------------------------------------------------------------------
   3695466-    -13041           974        152350.82           8.47      62.11
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            97        471655.36          21.28       83.51
      1.87-      1.65            97        144011.33          10.68       73.20
      1.65-      1.34            97        301137.60          13.16       80.41
      1.34-      1.21            97         99491.84           7.60       64.95
      1.21-      1.10            97        169030.43          10.57       78.35
      1.10-      1.02            97        126843.97           7.86       75.26
      1.02-      0.93            97         75032.70           4.70       59.79
      0.93-      0.88            97         42563.27           3.38       47.42
      0.88-      0.82            97         72549.64           3.75       38.14
      0.82-      0.73           101         26386.47           1.95       21.78
------------------------------------------------------------------------------------
      6.40-      0.73           974        152350.82           8.47       62.11
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            97        471655.36          21.28       83.51
      6.40-      1.65           194        307833.35          15.98       78.35
      6.40-      1.34           291        305601.43          15.04       79.04
      6.40-      1.21           388        254074.03          13.18       75.52
      6.40-      1.10           485        237065.31          12.66       76.08
      6.40-      1.02           582        218695.09          11.86       75.95
      6.40-      0.93           679        198171.89          10.84       73.64
      6.40-      0.88           776        178720.81           9.90       70.36
      6.40-      0.82           873        166924.02           9.22       66.78
      6.40-      0.73           974        152350.82           8.47       62.11
------------------------------------------------------------------------------------
      6.40-      0.73           974        152350.82           8.47       62.11
 
Scale applied to data: s=0.271 (maximum obs:3695465.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.101; Rsigma      0.066:  data 974  -> merged 260
With outlier rejection...
Rint      0.077; Rsigma      0.068:  data 928  -> merged 260
Rejected total: 46, method kkm 46, method Blessing 0

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.835), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727050, 6.417606


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    1.87       20       21     4.80    95.24       96
   1.85 -    1.43       21       21     6.71   100.00      141
   1.43 -    1.23       21       21     4.90   100.00      103
   1.23 -    1.14       21       21     5.00   100.00      105
   1.12 -    1.04       21       21     4.24   100.00       89
   1.04 -    0.96       21       21     3.19   100.00       67
   0.96 -    0.92       21       21     3.14   100.00       66
   0.92 -    0.88       21       21     3.10   100.00       65
   0.88 -    0.85       21       21     2.71   100.00       57
   0.84 -    0.80       29       29     2.52   100.00       73
 ---------------------------------------------------------------
  12.88 -    0.80      217      218     3.97    99.54      862
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:00:56 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.863981   3.863172  12.848151  90.0331  90.0283  89.9705 

     928 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.16


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    461    463    474    460    699    630    621    928


N (int>3sigma) =      0    283    290    315    238    444    377    372    568


Mean intensity =    0.0   38.2   35.9   28.1   13.2   34.0   39.9   40.0   39.3


Mean int/sigma =    0.0    8.5    8.1    7.5    4.5    8.0    8.1    8.0    8.2

Lattice type: P chosen          Volume:       191.79

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.863    3.864   12.848   89.97   89.97   89.97 

Niggli form:     a.a =    14.924      b.b =    14.930      c.c =   165.075
                 b.c =     0.025      a.c =     0.029      a.b =     0.008 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.039    TETRAGONAL P-lattice R(int) = 0.078 [   668] Vol =    191.8
Cell:    3.863   3.864  12.848   89.97   89.97   89.97    Volume:       191.79
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.041  ORTHORHOMBIC C-lattice R(int) = 0.073 [   635] Vol =    383.6
Cell:    5.465   5.463  12.848   90.00   89.96   89.99    Volume:       383.57
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.039  ORTHORHOMBIC P-lattice R(int) = 0.080 [   634] Vol =    191.8
Cell:    3.863   3.864  12.848   89.97   89.97   89.97    Volume:       191.79
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.008    MONOCLINIC C-lattice R(int) = 0.067 [   459] Vol =    191.8
Cell:    5.465   5.463  12.848   90.00   90.04   90.01    Volume:       383.57
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.017    MONOCLINIC C-lattice R(int) = 0.067 [   459] Vol =    191.8
Cell:    5.465   5.463  12.848   90.00   90.04   89.99    Volume:       383.57
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.026    MONOCLINIC P-lattice R(int) = 0.073 [   502] Vol =    191.8
Cell:    3.863   3.864  12.848   90.03   90.03   89.97    Volume:       191.79
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.038    MONOCLINIC P-lattice R(int) = 0.065 [   512] Vol =    191.8
Cell:    3.863  12.848   3.864   89.97   90.03   90.03    Volume:       191.79
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.030    MONOCLINIC P-lattice R(int) = 0.075 [   475] Vol =    191.8
Cell:    3.864   3.863  12.848   90.03   90.03   89.97    Volume:       191.79
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.058 [   292] Vol =    191.8
Cell:    3.863   3.864  12.848   89.97   89.97   89.97    Volume:       191.79
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    463    461    474    460    699    630    621    928


N (int>3sigma) =      0    290    283    315    238    444    377    372    568


Mean intensity =    0.0   35.9   38.2   28.1   13.2   34.0   39.9   40.0   39.3


Mean int/sigma =    0.0    8.1    8.5    7.5    4.5    8.0    8.1    8.0    8.2


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.131 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    31     8   141   127   130    93
 N I>3s    5     8     0     0   102    84    80    46
 <I>    64.7  54.3  -0.1   0.2  35.6  42.8  16.8  23.0
 <I/s>  11.6  12.3  -0.1   0.2  10.1  10.7   6.1   5.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.077      646
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.080      704

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.863172   3.863981  12.848151  89.9717  89.9669  89.9705
ZERR    1.00   0.000659   0.000630   0.002586   0.0147   0.0150   0.0135
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3569784-  313340      126      112       26    4.3    801613.52    29.82    0.051    0.047
   307987-  120503      118      108       26    4.2    214067.84    14.45    0.093    0.102
   117486-   82508       97       91       26    3.5    103498.17     9.63    0.131    0.168
    80305-   45117      101       98       26    3.8     58390.03     6.78    0.147    0.177
    44468-   26874       99       94       26    3.6     34081.60     4.60    0.145    0.154
    26401-   16720       94       92       26    3.5     20528.07     3.70    0.232    0.261
    16361-    7962       85       85       26    3.3     11413.10     2.41    0.320    0.368
     7643-    4331       87       86       26    3.3      5629.29     1.52    0.361    0.450
     4277-     814       83       80       26    3.1      2079.40     0.56    0.705    0.959
      518-   -6510       84       82       26    3.2     -1079.19    -0.24    0.885    1.608
------------------------------------------------------------------------------------------
  3569784-   -6510      974      928      260    3.6    145113.08     8.16    0.077    0.084
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      149      140       26             5.4    333903.81    17.05    0.033    0.032     0.030
1.71-1.33      160      152       26             5.8    230006.56    11.58    0.068    0.070     0.048
1.30-1.16      131      127       26             4.9     89839.10     7.05    0.122    0.123     0.089
1.15-1.04      124      115       26             4.4    165916.97     9.45    0.116    0.120     0.074
1.04-0.96       90       85       26             3.3     93155.63     5.93    0.131    0.118     0.108
0.94-0.90       86       81       26             3.1     51694.13     3.79    0.162    0.193     0.164
0.90-0.86       78       73       26             2.8     76247.53     3.86    0.075    0.065     0.131
0.86-0.81       69       68       26             2.6     40465.66     2.85    0.132    0.146     0.214
0.81-0.77       55       55       26             2.1     17017.87     1.44    0.239    0.242     0.369
0.76-0.73       32       32       26             1.2     34631.97     2.48    0.183    0.196     0.264
------------------------------------------------------------------------------------------------------
 inf-0.73      974      928      260             3.6    145113.08     8.16    0.077    0.084     0.068
 inf-0.80      908      862      217             4.0    154423.53     8.64    0.077    0.082     0.064
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      140       27       26   96.3      5.4    333903.81    41.67    0.033    0.012
1.71-1.33      152       26       26  100.0      5.8    230006.56    27.99    0.068    0.021
1.30-1.16      127       26       26  100.0      4.9     89839.10    15.67    0.122    0.046
1.15-1.04      115       26       26  100.0      4.4    165916.97    20.76    0.116    0.038
1.04-0.96       85       26       26  100.0      3.3     93155.63    11.04    0.131    0.061
0.94-0.90       81       26       26  100.0      3.1     51694.13     6.94    0.162    0.096
0.90-0.86       73       26       26  100.0      2.8     76247.53     6.40    0.075    0.076
0.86-0.81       68       26       26  100.0      2.6     40465.66     4.85    0.132    0.139
0.81-0.77       55       35       26   74.3      2.1     17017.87     2.17    0.239    0.227
0.76-0.73       32       45       26   57.8      1.2     34631.97     2.90    0.183    0.203
--------------------------------------------------------------------------------------------
 inf-0.73      928      289      260   90.0      3.6    145113.08    18.29    0.077    0.041
 inf-0.80      862      218      217   99.5      4.0    154423.53    19.50    0.077    0.039
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095287    0.057326   -0.043895   (  0.000027    0.000036    0.000013 )
      -0.067313   -0.139384   -0.029709   (  0.000024    0.000032    0.000012 )
      -0.141726    0.104866   -0.015437   (  0.000021    0.000028    0.000010 )
   M - matrix:
       0.033697   -0.000017    0.000005   (  0.000008    0.000007    0.000003 )
      -0.000017    0.033711    0.000006   (  0.000007    0.000011    0.000003 )
       0.000005    0.000006    0.003048   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095287    0.057326   -0.043895   (  0.000027    0.000036    0.000013 )
      -0.067313   -0.139384   -0.029709   (  0.000024    0.000032    0.000012 )
      -0.141726    0.104866   -0.015437   (  0.000021    0.000028    0.000010 )
   M - matrix:
       0.033675    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033675    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003054   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8640(6)  3.8632(7) 12.848(3)        
      90.033(15) 90.028(15) 89.970(14) 
      V = 191.79(6) 
    unit cell:
       3.8655(3)  3.8655(3) 12.835(2)       
      90.0       90.0       90.0      
      V = 191.79(4) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 34.000,75 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1628.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-857.5597 max=410529.1710
PROFFIT INFO: background sum: min=-241.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2128.0000 max=16208.0000
PROFFIT INFO: num of signal pixels: min=278 max=2117
PROFFIT INFO: Inet: min=-7194.0278 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.29 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      166     342     502     614     714     944    1288    1638    1850    1934    1948
Percent      8.5    17.6    25.8    31.5    36.7    48.5    66.1    84.1    95.0    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          974     99.90 (completely separated)
 10- 20            1      0.10
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          975    100.00%
Overall                   0.03% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    411756            97       1048122.80          69.19     100.00
    409440-    209875            97        284433.88          37.10     100.00
    209047-    106384            97        139968.86          23.28     100.00
    106124-     61128            97         82297.04          15.61     100.00
     60861-     34621            97         45608.12          10.62     100.00
     34412-     20495            97         26731.94           7.06     100.00
     20302-     10173            97         14745.07           4.36      59.79
     10157-      5118            97          7603.77           2.37      24.74
      5092-      1058            97          3101.05           1.04       3.09
       976-     -7194           101         -1816.78          -0.48       0.00
------------------------------------------------------------------------------------
   4926351-     -7194           974        164394.17          16.94      68.48
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            97        531912.20          44.49       83.51
      1.87-      1.65            97        156692.58          21.73       84.54
      1.65-      1.34            97        319319.31          26.99       85.57
      1.34-      1.21            97        109272.39          15.23       69.07
      1.21-      1.10            97        180746.86          21.42       83.51
      1.10-      1.02            97        129761.40          15.57       84.54
      1.02-      0.93            97         76334.21           8.79       62.89
      0.93-      0.88            97         45043.38           5.99       50.52
      0.88-      0.82            97         74891.01           6.76       48.45
      0.82-      0.73           101         25688.19           3.02       33.66
------------------------------------------------------------------------------------
      6.40-      0.73           974        164394.17          16.94       68.48
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:00:57 2017
Sorting 974 observations
78 unique observations with >     7.00 F2/sig(F2)
974 observations in 2 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2      73     181
Total number of frames 181
Maximum number of 78 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
974 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      24      62
Total number of frames 62
Number of detector regions 16
Observations within the detector region: min=27 (region #1), max=101 (region #7), average=60.9
528 observations >     7.00 F2/sig(F2)
528 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      24      61
Total number of frames 61
Observations within the detector region: min=13 (region #15), max=56 (region #10), average=33.0
Removing 'redundancy=1' reflections
Average redundancy: 6.0 (Out of 528 removed 14 = 514, unique = 85)
514 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      24      61
Total number of frames 61
Observations within the detector region: min=13 (region #15), max=51 (region #6), average=32.1
85 unique data precomputed (should be 85)
85 unique data with 514 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 6.0 (Out of 514 removed 0 = 514, unique = 85)
85 unique data precomputed (should be 85)
85 unique data with 514 observations
RMS deviation of equivalent data = 0.23191
Rint = 0.16561
2 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15882,  wR=   0.25107
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14266,  wR=   0.21799,  Acormin=0.604,  Acormax=1.180, Acor_av=0.828
 F test:    Probability=0.982, F=     1.225
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13977,  wR=   0.21540,  Acormin=0.480,  Acormax=1.045, Acor_av=0.726
 F test:    Probability=0.635, F=     1.034
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.11358,  wR=   0.18552,  Acormin=0.335,  Acormax=1.245, Acor_av=0.585
 F test:    Probability=1.000, F=     1.544
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.10743,  wR=   0.17823,  Acormin=0.315,  Acormax=1.080, Acor_av=0.561
 F test:    Probability=1.000, F=     1.713
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08968,  wR=   0.16655,  Acormin=0.259,  Acormax=0.855, Acor_av=0.458
 F test:    Probability=1.000, F=     2.417
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.10133,  wR=   0.17254,  Acormin=0.300,  Acormax=1.229, Acor_av=0.540
 F test:    Probability=1.000, F=     1.879
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.09237,  wR=   0.16566,  Acormin=0.315,  Acormax=1.121, Acor_av=0.533
 F test:    Probability=1.000, F=     2.244
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.07993,  wR=   0.15505,  Acormin=0.253,  Acormax=0.902, Acor_av=0.470
 F test:    Probability=1.000, F=     2.944
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.07732,  wR=   0.14378,  Acormin=0.238,  Acormax=0.941, Acor_av=0.496
 F test:    Probability=1.000, F=     3.057
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.08555,  wR=   0.14830,  Acormin=0.290,  Acormax=1.393, Acor_av=0.531
 F test:    Probability=1.000, F=     2.523
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.08063,  wR=   0.14356,  Acormin=0.292,  Acormax=1.279, Acor_av=0.529
 F test:    Probability=1.000, F=     2.819
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.07625,  wR=   0.13695,  Acormin=0.209,  Acormax=1.092, Acor_av=0.519
 F test:    Probability=1.000, F=     3.094
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.07146,  wR=   0.12584,  Acormin=0.163,  Acormax=1.277, Acor_av=0.552
 F test:    Probability=1.000, F=     3.419
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.06930,  wR=   0.12076,  Acormin=0.201,  Acormax=1.444, Acor_av=0.571
 F test:    Probability=1.000, F=     3.484

Final absorption model (ne=2, no=0):
   Rint=   0.14266, Acormin=0.604, Acormax=1.180, Acor_av=0.828

Combined refinement in use
Rint:    0.17502
There are 61 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00882
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 89 pars with 4005 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23191
Using Levenberg-Marquardt:    0.00010
New wR=   0.14431
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16561 with corrections    0.09414
Rint for all data:        0.17502 with corrections    0.10559
0 observations identified as outliers and rejected
Cycle 2
wR=   0.14431
Using Levenberg-Marquardt:    0.00001
New wR=   0.14108
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16561 with corrections    0.09491
Rint for all data:        0.17502 with corrections    0.10619
0 observations identified as outliers and rejected
Cycle 3
wR=   0.14108
Using Levenberg-Marquardt:    0.00000
New wR=   0.13933
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16561 with corrections    0.09416
Rint for all data:        0.17502 with corrections    0.10574
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13933
Using Levenberg-Marquardt:    0.00000
New wR=   0.14230
Using Levenberg-Marquardt:    0.00000
New wR=   0.14230
Using Levenberg-Marquardt:    0.00001
New wR=   0.14230
Using Levenberg-Marquardt:    0.00010
New wR=   0.14227
Using Levenberg-Marquardt:    0.00100
New wR=   0.14206
Using Levenberg-Marquardt:    0.01000
New wR=   0.14087
Using Levenberg-Marquardt:    0.10000
New wR=   0.13951
Using Levenberg-Marquardt:    1.00000
New wR=   0.13932
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16561 with corrections    0.09400
Rint for all data:        0.17502 with corrections    0.10562
Final wR=   0.13932
Final frame scales: Min=  0.6425 Max=  1.3879
Final detector scales: Min=  0.8271 Max=  1.0981
Final absorption correction factors: Amin=  0.8347 Amax=  1.4303
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-12114.9502 max=3671276.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=529.7277 max=27049.3320

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/2 frame:2/110
974 reflections read from tmp file
172 reflections are rejected (135 as outliers, 37 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     32     35     19     18     12     14     14      3     12

Initial Chi^2=   2.22416
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   1.00300
Current error model SIG(F2)^2 = 274.94*I_RAW +  61.42*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99775
Current error model SIG(F2)^2 = 271.38*I_RAW +  66.91*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99925
Current error model SIG(F2)^2 = 269.23*I_RAW +  68.65*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99975
Current error model SIG(F2)^2 = 268.50*I_RAW +  69.26*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99991
Current error model SIG(F2)^2 = 268.25*I_RAW +  69.47*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99991
Final error model SIG(F2)^2 = 268.25*I_RAW +  69.47*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3671276-    403290            97        942317.33          27.61     100.00
    402820-    194287            97        280908.46          14.89     100.00
    191838-    104886            97        134111.27           9.97     100.00
    104370-     59008            97         79963.18           7.10     100.00
     58859-     33088            97         45068.77           4.93      96.91
     33069-     20165            97         26614.87           3.93      67.01
     20069-      9763            97         14840.99           2.58      27.84
      9761-      5101            97          7421.77           1.84       8.25
      5078-       996            97          3195.62           1.02       0.00
       921-    -12115           101         -2070.58          -0.50       0.00
------------------------------------------------------------------------------------
   3671276-    -12115           974        152599.35           7.30      59.75
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            97        464162.38          18.18       82.47
      1.87-      1.65            97        142265.95           9.19       73.20
      1.65-      1.34            97        303232.22          11.32       77.32
      1.34-      1.21            97        101317.04           6.56       61.86
      1.21-      1.10            97        171380.38           9.11       78.35
      1.10-      1.02            97        128020.03           6.80       74.23
      1.02-      0.93            97         76968.60           4.11       55.67
      0.93-      0.88            97         43653.83           2.98       42.27
      0.88-      0.82            97         73065.05           3.29       34.02
      0.82-      0.73           101         27103.16           1.73       19.80
------------------------------------------------------------------------------------
      6.40-      0.73           974        152599.35           7.30       59.75
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91            97        464162.38          18.18       82.47
      6.40-      1.65           194        303214.16          13.69       77.84
      6.40-      1.34           291        303220.18          12.90       77.66
      6.40-      1.21           388        252744.40          11.31       73.71
      6.40-      1.10           485        236471.59          10.87       74.64
      6.40-      1.02           582        218396.33          10.19       74.57
      6.40-      0.93           679        198192.37           9.32       71.87
      6.40-      0.88           776        178875.05           8.53       68.17
      6.40-      0.82           873        167118.39           7.95       64.38
      6.40-      0.73           974        152599.35           7.30       59.75
------------------------------------------------------------------------------------
      6.40-      0.73           974        152599.35           7.30       59.75
 
Scale applied to data: s=0.272 (maximum obs:3671276.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.106; Rsigma      0.075:  data 974  -> merged 199
With outlier rejection...
Rint      0.083; Rsigma      0.076:  data 936  -> merged 199
Rejected total: 38, method kkm 38, method Blessing 0

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.835), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727050, 6.417607


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    2.14       15       16     4.87    93.75       73
   2.08 -    1.60       16       16     8.19   100.00      131
   1.54 -    1.29       16       16     6.50   100.00      104
   1.28 -    1.18       16       16     7.13   100.00      114
   1.17 -    1.07       16       16     5.25   100.00       84
   1.06 -    0.97       16       16     5.75   100.00       92
   0.97 -    0.93       16       16     4.44   100.00       71
   0.93 -    0.88       16       16     4.19   100.00       67
   0.88 -    0.84       16       16     4.13   100.00       66
   0.84 -    0.80       19       19     3.53   100.00       67
 ---------------------------------------------------------------
  12.88 -    0.80      162      163     5.36    99.39      869
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:00:56 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.863981   3.863172  12.848151  90.0331  90.0283  89.9705 

     928 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.16


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    461    463    474    460    699    630    621    928


N (int>3sigma) =      0    283    290    315    238    444    377    372    568


Mean intensity =    0.0   38.2   35.9   28.1   13.2   34.0   39.9   40.0   39.3


Mean int/sigma =    0.0    8.5    8.1    7.5    4.5    8.0    8.1    8.0    8.2

Lattice type: P chosen          Volume:       191.79

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.863    3.864   12.848   89.97   89.97   89.97 

Niggli form:     a.a =    14.924      b.b =    14.930      c.c =   165.075
                 b.c =     0.025      a.c =     0.029      a.b =     0.008 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.039    TETRAGONAL P-lattice R(int) = 0.078 [   668] Vol =    191.8
Cell:    3.863   3.864  12.848   89.97   89.97   89.97    Volume:       191.79
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.041  ORTHORHOMBIC C-lattice R(int) = 0.073 [   635] Vol =    383.6
Cell:    5.465   5.463  12.848   90.00   89.96   89.99    Volume:       383.57
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.039  ORTHORHOMBIC P-lattice R(int) = 0.080 [   634] Vol =    191.8
Cell:    3.863   3.864  12.848   89.97   89.97   89.97    Volume:       191.79
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.008    MONOCLINIC C-lattice R(int) = 0.067 [   459] Vol =    191.8
Cell:    5.465   5.463  12.848   90.00   90.04   90.01    Volume:       383.57
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.017    MONOCLINIC C-lattice R(int) = 0.067 [   459] Vol =    191.8
Cell:    5.465   5.463  12.848   90.00   90.04   89.99    Volume:       383.57
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.026    MONOCLINIC P-lattice R(int) = 0.073 [   502] Vol =    191.8
Cell:    3.863   3.864  12.848   90.03   90.03   89.97    Volume:       191.79
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.038    MONOCLINIC P-lattice R(int) = 0.065 [   512] Vol =    191.8
Cell:    3.863  12.848   3.864   89.97   90.03   90.03    Volume:       191.79
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.030    MONOCLINIC P-lattice R(int) = 0.075 [   475] Vol =    191.8
Cell:    3.864   3.863  12.848   90.03   90.03   89.97    Volume:       191.79
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.058 [   292] Vol =    191.8
Cell:    3.863   3.864  12.848   89.97   89.97   89.97    Volume:       191.79
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    463    461    474    460    699    630    621    928


N (int>3sigma) =      0    290    283    315    238    444    377    372    568


Mean intensity =    0.0   35.9   38.2   28.1   13.2   34.0   39.9   40.0   39.3


Mean int/sigma =    0.0    8.1    8.5    7.5    4.5    8.0    8.1    8.0    8.2


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.131 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    31     8   141   127   130    93
 N I>3s    5     8     0     0   102    84    80    46
 <I>    64.7  54.3  -0.1   0.2  35.6  42.8  16.8  23.0
 <I/s>  11.6  12.3  -0.1   0.2  10.1  10.7   6.1   5.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.077      646
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.080      704

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.863172   3.863981  12.848151  89.9717  89.9669  89.9705
ZERR    1.00   0.000659   0.000630   0.002586   0.0147   0.0150   0.0135
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3553875-  254691      152      140       28    5.0    718934.55    23.90    0.060    0.052
   240775-  101852      160      151       28    5.4    155964.92    10.56    0.102    0.129
    99318-   39186      139      136       28    4.9     64175.41     6.09    0.150    0.183
    37930-   18866      150      142       28    5.1     27826.02     3.76    0.186    0.226
    18753-    7420      126      125       28    4.5     12904.65     2.32    0.263    0.336
     7321-    2589      107      106       28    3.8      4874.88     1.29    0.414    0.595
     2519-   -3999      140      136       31    4.4        28.42     0.03    0.921    2.016
------------------------------------------------------------------------------------------
  3553875-   -3999      974      936      199    4.7    148519.63     7.19    0.083    0.085
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.66      188      179       28             6.4    297542.73    13.74    0.042    0.042     0.038
1.66-1.22      185      181       28             6.5    212264.46     9.28    0.079    0.084     0.059
1.22-1.04      198      190       28             6.8    141859.46     7.57    0.131    0.139     0.089
1.03-0.93      134      124       28             4.4     57947.48     3.62    0.115    0.100     0.161
0.92-0.86      121      116       28             4.1     77653.90     3.80    0.122    0.136     0.150
0.85-0.78       99       97       28             3.5     30666.49     1.88    0.178    0.176     0.280
0.77-0.73       49       49       31             1.6     24756.51     1.72    0.223    0.278     0.337
------------------------------------------------------------------------------------------------------
 inf-0.73      974      936      199             4.7    148519.63     7.19    0.083    0.085     0.076
 inf-0.80      908      870      162             5.4    157986.24     7.61    0.082    0.083     0.072
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.66      179       29       28   96.6      6.4    297542.73    36.55    0.042    0.015
1.66-1.22      181       28       28  100.0      6.5    212264.46    26.93    0.079    0.025
1.22-1.04      190       28       28  100.0      6.8    141859.46    22.67    0.131    0.042
1.03-0.93      124       28       28  100.0      4.4     57947.48     7.67    0.115    0.069
0.92-0.86      116       28       28  100.0      4.1     77653.90     8.29    0.122    0.077
0.85-0.78       97       29       28   96.6      3.5     30666.49     3.47    0.178    0.149
0.77-0.73       49       39       31   79.5      1.6     24756.51     2.27    0.223    0.291
--------------------------------------------------------------------------------------------
 inf-0.73      936      210      199   94.8      4.7    148519.63    19.32    0.083    0.040
 inf-0.80      870      163      162   99.4      5.4    157986.24    20.59    0.082    0.036
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:03:22 2017)
ID: 2156; threads 26; handles 891; mem 412464.00 (811488.00)kB; time: 2d 21h 28m 5s

MEMORY INFO: Memory PF:980.0, Ph:990.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.7,peak PF: 507.8, WS: 226.3, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:03:22 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000027    0.000036    0.000013 )
      -0.061217   -0.141574   -0.029603   (  0.000024    0.000032    0.000012 )
      -0.144765    0.099426   -0.015623   (  0.000021    0.000028    0.000010 )
      3.86872 (    0.00062 )     3.86925 (    0.00067 )    12.88557 (    0.00259 )
     89.93104 (    0.01514 )    89.70881 (    0.01460 )    89.99474 (    0.01355 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:03:22 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000027    0.000036    0.000013 )
      -0.061217   -0.141574   -0.029603   (  0.000024    0.000032    0.000012 )
      -0.144765    0.099426   -0.015623   (  0.000021    0.000028    0.000010 )
   M - matrix:
       0.033697   -0.000017    0.000005   (  0.000008    0.000007    0.000003 )
      -0.000017    0.033711    0.000006   (  0.000007    0.000011    0.000003 )
       0.000005    0.000006    0.003048   (  0.000003    0.000003    0.000001 )
    unit cell:
       3.8687(6)  3.8692(7) 12.886(3)        
      89.931(15) 89.709(15) 89.995(14) 
      V = 192.88(6) 
    unit cell:
       3.8655(3)  3.8655(3) 12.835(2)       
      90.0       90.0       90.0      
      V = 191.79(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_76.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.rpb
PROFFITPEAK info: 491 peaks in the peak location table
UB fit with 170 obs out of 197 (total:197,skipped:0) (86.29%)
   UB - matrix:
       0.096025    0.057332   -0.043797   (  0.000093    0.000087    0.000046 )
      -0.066784   -0.139110   -0.029790   (  0.000084    0.000079    0.000042 )
      -0.141342    0.104770   -0.015543   (  0.000089    0.000084    0.000044 )
   M - matrix:
       0.033659   -0.000013   -0.000019   (  0.000033    0.000022    0.000009 )
      -0.000013    0.033615    0.000005   (  0.000022    0.000030    0.000009 )
      -0.000019    0.000005    0.003047   (  0.000009    0.000009    0.000005 )
    unit cell:
       3.866(2)  3.869(2) 12.849(8)       
      90.03(5)  89.89(5)  89.98(5)  
      V = 192.2(2) 
UB fit with 170 obs out of 197 (total:197,skipped:0) (86.29%)
   UB - matrix:
       0.096025    0.057332   -0.043797   (  0.000093    0.000087    0.000046 )
      -0.066784   -0.139110   -0.029790   (  0.000084    0.000079    0.000042 )
      -0.141342    0.104770   -0.015543   (  0.000089    0.000084    0.000044 )
   M - matrix:
       0.033659   -0.000013   -0.000019   (  0.000033    0.000022    0.000009 )
      -0.000013    0.033615    0.000005   (  0.000022    0.000030    0.000009 )
      -0.000019    0.000005    0.003047   (  0.000009    0.000009    0.000005 )
    unit cell:
       3.866(2)  3.869(2) 12.849(8)       
      90.03(5)  89.89(5)  89.98(5)  
      V = 192.2(2) 
OTKP changes: 82 1 1 1 
OTKP changes: 82 1 1 1 
OTKP changes: 82 1 1 1 
   UB - matrix:
       0.095828    0.057324   -0.043760   (  0.000078    0.000079    0.000042 )
      -0.066827   -0.139076   -0.029792   (  0.000069    0.000070    0.000037 )
      -0.141281    0.104746   -0.015594   (  0.000067    0.000068    0.000036 )
   M - matrix:
       0.033609   -0.000011    0.000001   (  0.000026    0.000018    0.000008 )
      -0.000011    0.033600    0.000001   (  0.000018    0.000026    0.000008 )
       0.000001    0.000001    0.003046   (  0.000008    0.000008    0.000004 )
UB fit with 175 obs out of 197 (total:197,skipped:0) (88.83%)
    unit cell:
       3.8690(19)  3.8696(18) 12.853(8)       
      90.01(4)    90.00(4)    89.98(4)  
      V = 192.42(18) 
UB fit with 175 obs out of 197 (total:197,skipped:0) (88.83%)
   UB - matrix:
       0.095828    0.057324   -0.043760   (  0.000078    0.000079    0.000042 )
      -0.066827   -0.139076   -0.029792   (  0.000069    0.000070    0.000037 )
      -0.141281    0.104746   -0.015594   (  0.000067    0.000068    0.000036 )
   M - matrix:
       0.033609   -0.000011    0.000001   (  0.000026    0.000018    0.000008 )
      -0.000011    0.033600    0.000001   (  0.000018    0.000026    0.000008 )
       0.000001    0.000001    0.003046   (  0.000008    0.000008    0.000004 )
    unit cell:
       3.8690(19)  3.8696(18) 12.853(8)       
      90.01(4)    90.00(4)    89.98(4)  
      V = 192.42(18) 
OTKP changes: 82 1 1 1 
OTKP changes: 82 1 1 1 
OTKP changes: 82 1 1 1 
OTKP changes: 82 1 1 1 
OTKP changes: 82 1 1 1 
OTKP changes: 82 1 1 1 
197 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"
Run 2 Omega scan: (-41.000 - 59.000,100 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 663 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095828    0.057324   -0.043760   (  0.000078    0.000079    0.000042 )
      -0.066827   -0.139076   -0.029792   (  0.000069    0.000070    0.000037 )
      -0.141281    0.104746   -0.015594   (  0.000067    0.000068    0.000036 )
   M - matrix:
       0.033609   -0.000011    0.000001   (  0.000026    0.000018    0.000008 )
      -0.000011    0.033600    0.000001   (  0.000018    0.000026    0.000008 )
       0.000001    0.000001    0.003046   (  0.000008    0.000008    0.000004 )
UB fit with 175 obs out of 197 (total:197,skipped:0) (88.83%)
    unit cell:
       3.8690(19)  3.8696(18) 12.853(8)       
      90.01(4)    90.00(4)    89.98(4)  
      V = 192.42(18) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095828    0.057324   -0.043760   (  0.000078    0.000079    0.000042 )
      -0.066827   -0.139076   -0.029792   (  0.000069    0.000070    0.000037 )
      -0.141281    0.104746   -0.015594   (  0.000067    0.000068    0.000036 )
   M - matrix:
       0.033609   -0.000011    0.000001   (  0.000026    0.000018    0.000008 )
      -0.000011    0.033600    0.000001   (  0.000018    0.000026    0.000008 )
       0.000001    0.000001    0.003046   (  0.000008    0.000008    0.000004 )
UB fit with 175 obs out of 197 (total:197,skipped:0) (88.83%)
    unit cell:
       3.8690(19)  3.8696(18) 12.853(8)       
      90.01(4)    90.00(4)    89.98(4)  
      V = 192.42(18) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.rpb
62 of 254 peaks identified as outliers and rejected
192 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
192 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2.tabbin file
192 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        19    |    0.831 ( 0.113)   |    0.743 ( 0.066)   |    3.934 ( 0.814)   |
  2.50- 1.85  |        19    |    1.009 ( 0.217)   |    0.749 ( 0.125)   |    3.732 ( 0.674)   |
  1.85- 1.68  |        19    |    0.842 ( 0.177)   |    0.711 ( 0.105)   |    3.300 ( 0.914)   |
  1.67- 1.60  |        19    |    0.901 ( 0.189)   |    0.691 ( 0.121)   |    3.314 ( 1.176)   |
  1.60- 1.33  |        19    |    1.019 ( 0.176)   |    0.697 ( 0.136)   |    3.355 ( 0.762)   |
  1.33- 1.22  |        19    |    0.911 ( 0.205)   |    0.678 ( 0.123)   |    2.993 ( 1.098)   |
  1.20- 1.14  |        19    |    0.912 ( 0.166)   |    0.706 ( 0.109)   |    3.000 ( 1.019)   |
  1.14- 1.06  |        19    |    0.924 ( 0.281)   |    0.592 ( 0.088)   |    2.525 ( 0.796)   |
  1.06- 0.91  |        19    |    0.943 ( 0.198)   |    0.610 ( 0.069)   |    3.191 ( 0.901)   |
  0.91- 0.74  |        21    |    0.895 ( 0.174)   |    0.600 ( 0.103)   |    2.841 ( 0.850)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       192    |    0.918 ( 0.202)   |    0.677 ( 0.120)   |    3.215 ( 0.992)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
UB fit with 192 obs out of 192 (total:192,skipped:0) (100.00%)
   UB - matrix:
       0.095574    0.057291   -0.043789   (  0.000026    0.000032    0.000016 )
      -0.067150   -0.139215   -0.029752   (  0.000023    0.000029    0.000014 )
      -0.141474    0.104807   -0.015444   (  0.000024    0.000029    0.000014 )
   M - matrix:
       0.033658   -0.000004   -0.000002   (  0.000009    0.000007    0.000003 )
      -0.000004    0.033648    0.000015   (  0.000007    0.000011    0.000003 )
      -0.000002    0.000015    0.003041   (  0.000003    0.000003    0.000002 )
    unit cell:
       3.8662(7)  3.8668(7) 12.862(3)        
      90.083(16) 89.987(16) 89.994(15) 
      V = 192.29(7) 
OTKP changes: 192 1 1 1 
OTKP changes: 192 1 1 1 
OTKP changes: 192 1 1 1 
   No constraint
   UB - matrix:
       0.095607    0.057288   -0.043800   (  0.000026    0.000032    0.000016 )
      -0.067145   -0.139221   -0.029755   (  0.000023    0.000028    0.000014 )
      -0.141500    0.104800   -0.015430   (  0.000023    0.000028    0.000014 )
   M - matrix:
       0.033671   -0.000004   -0.000006   (  0.000009    0.000007    0.000003 )
      -0.000004    0.033648    0.000016   (  0.000007    0.000010    0.000003 )
      -0.000006    0.000016    0.003042   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095607    0.057288   -0.043800   (  0.000026    0.000032    0.000016 )
      -0.067145   -0.139221   -0.029755   (  0.000023    0.000028    0.000014 )
      -0.141500    0.104800   -0.015430   (  0.000023    0.000028    0.000014 )
   M - matrix:
       0.033655    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033655    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000002 )
UB fit with 192 obs out of 192 (total:192,skipped:0) (100.00%)
    unit cell:
       3.8654(7)  3.8668(7) 12.861(3)        
      90.092(16) 89.964(16) 89.993(15) 
      V = 192.23(6) 
    unit cell:
       3.8663(2)  3.8663(2) 12.860(3)       
      90.0       90.0       90.0      
      V = 192.23(5) 

*** 3D peak analysis started - run 2 (2nd cycle) ***
Run 2 Omega scan: (-41.000 - 59.000,100 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 661 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095607    0.057288   -0.043800   (  0.000026    0.000032    0.000016 )
      -0.067145   -0.139221   -0.029755   (  0.000023    0.000028    0.000014 )
      -0.141500    0.104800   -0.015430   (  0.000023    0.000028    0.000014 )
   M - matrix:
       0.033671   -0.000004   -0.000006   (  0.000009    0.000007    0.000003 )
      -0.000004    0.033648    0.000016   (  0.000007    0.000010    0.000003 )
      -0.000006    0.000016    0.003042   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095607    0.057288   -0.043800   (  0.000026    0.000032    0.000016 )
      -0.067145   -0.139221   -0.029755   (  0.000023    0.000028    0.000014 )
      -0.141500    0.104800   -0.015430   (  0.000023    0.000028    0.000014 )
   M - matrix:
       0.033655    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033655    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000002 )
UB fit with 192 obs out of 192 (total:192,skipped:0) (100.00%)
    unit cell:
       3.8654(7)  3.8668(7) 12.861(3)        
      90.092(16) 89.964(16) 89.993(15) 
      V = 192.23(6) 
    unit cell:
       3.8663(2)  3.8663(2) 12.860(3)       
      90.0       90.0       90.0      
      V = 192.23(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095607    0.057288   -0.043800   (  0.000026    0.000032    0.000016 )
      -0.067145   -0.139221   -0.029755   (  0.000023    0.000028    0.000014 )
      -0.141500    0.104800   -0.015430   (  0.000023    0.000028    0.000014 )
   M - matrix:
       0.033671   -0.000004   -0.000006   (  0.000009    0.000007    0.000003 )
      -0.000004    0.033648    0.000016   (  0.000007    0.000010    0.000003 )
      -0.000006    0.000016    0.003042   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095607    0.057288   -0.043800   (  0.000026    0.000032    0.000016 )
      -0.067145   -0.139221   -0.029755   (  0.000023    0.000028    0.000014 )
      -0.141500    0.104800   -0.015430   (  0.000023    0.000028    0.000014 )
   M - matrix:
       0.033655    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033655    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000002 )
UB fit with 192 obs out of 192 (total:192,skipped:0) (100.00%)
    unit cell:
       3.8654(7)  3.8668(7) 12.861(3)        
      90.092(16) 89.964(16) 89.993(15) 
      V = 192.23(6) 
    unit cell:
       3.8663(2)  3.8663(2) 12.860(3)       
      90.0       90.0       90.0      
      V = 192.23(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.rpb
78 of 259 peaks identified as outliers and rejected
181 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
181 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2.tabbin file
181 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        18    |    0.841 ( 0.115)   |    0.733 ( 0.081)   |    3.754 ( 0.741)   |
  2.30- 1.85  |        18    |    0.989 ( 0.204)   |    0.748 ( 0.119)   |    3.592 ( 0.738)   |
  1.71- 1.67  |        18    |    0.771 ( 0.182)   |    0.669 ( 0.129)   |    3.143 ( 0.955)   |
  1.67- 1.43  |        18    |    0.982 ( 0.165)   |    0.698 ( 0.101)   |    3.157 ( 1.120)   |
  1.43- 1.33  |        18    |    0.938 ( 0.171)   |    0.668 ( 0.146)   |    3.234 ( 0.755)   |
  1.33- 1.20  |        18    |    0.926 ( 0.222)   |    0.673 ( 0.125)   |    2.871 ( 1.167)   |
  1.20- 1.10  |        18    |    0.937 ( 0.208)   |    0.688 ( 0.093)   |    3.003 ( 1.100)   |
  1.10- 1.04  |        18    |    0.912 ( 0.279)   |    0.578 ( 0.076)   |    2.480 ( 0.765)   |
  1.04- 0.91  |        18    |    0.861 ( 0.161)   |    0.598 ( 0.073)   |    3.270 ( 0.919)   |
  0.91- 0.74  |        19    |    0.885 ( 0.185)   |    0.601 ( 0.097)   |    2.768 ( 0.880)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       181    |    0.904 ( 0.204)   |    0.665 ( 0.120)   |    3.125 ( 0.994)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.6  |        36    |    1.160 ( 0.387)   |    0.802 ( 0.079)   |    3.494 ( 0.816)   |
 12.8-18.3  |        36    |    1.438 ( 0.645)   |    0.803 ( 0.092)   |    3.329 ( 1.039)   |
 18.4-23.3  |        36    |    1.231 ( 0.583)   |    0.773 ( 0.098)   |    3.290 ( 0.928)   |
 23.3-25.9  |        36    |    1.288 ( 0.570)   |    0.719 ( 0.095)   |    2.946 ( 0.996)   |
 25.9-29.4  |        36    |    1.156 ( 0.429)   |    0.676 ( 0.086)   |    2.972 ( 0.850)   |
 29.4-32.7  |        36    |    1.225 ( 0.488)   |    0.660 ( 0.101)   |    2.839 ( 0.932)   |
 32.8-35.4  |        36    |    1.181 ( 0.581)   |    0.639 ( 0.105)   |    3.033 ( 1.024)   |
 35.5-38.2  |        36    |    1.113 ( 0.395)   |    0.599 ( 0.111)   |    2.198 ( 0.949)   |
 38.2-42.0  |        36    |    1.284 ( 0.569)   |    0.612 ( 0.097)   |    2.734 ( 1.029)   |
 42.1-49.1  |        39    |    1.268 ( 0.484)   |    0.538 ( 0.086)   |    2.478 ( 0.853)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.1  |       363    |    1.235 ( 0.527)   |    0.681 ( 0.129)   |    2.928 ( 1.016)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0022 b=1.12
 e2 dimension: a=-0.0124 b=1.41
 e3 dimension: a=-0.0077 b=1.29

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3978 lp-corr:      2986
Maximum peak integral for reflections I/sig<=    100 - raw:    443162 lp-corr:    193666
Maximum peak integral for reflections I/sig<=  10000 - raw:    800169 lp-corr:    302681
PROFFITPEAK - Finished at Mon May 08 20:03:39 2017
PROFFITMAIN - Started at Mon May 08 20:03:39 2017
OTKP changes: 362 2 2 2 
OTKP changes: 362 2 2 2 
OTKP changes: 362 2 2 2 
   No constraint
   UB - matrix:
       0.095279    0.057280   -0.043851   (  0.000027    0.000033    0.000013 )
      -0.067244   -0.139211   -0.029682   (  0.000021    0.000026    0.000010 )
      -0.141604    0.104805   -0.015409   (  0.000018    0.000022    0.000009 )
   M - matrix:
       0.033651   -0.000022   -0.000000   (  0.000008    0.000006    0.000002 )
      -0.000022    0.033645    0.000005   (  0.000006    0.000009    0.000002 )
      -0.000000    0.000005    0.003041   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095279    0.057280   -0.043851   (  0.000027    0.000033    0.000013 )
      -0.067244   -0.139211   -0.029682   (  0.000021    0.000026    0.000010 )
      -0.141604    0.104805   -0.015409   (  0.000018    0.000022    0.000009 )
   M - matrix:
       0.033635    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033635    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000001 )
UB fit with 362 obs out of 363 (total:363,skipped:0) (99.72%)
    unit cell:
       3.8666(6)  3.8670(6) 12.862(2)        
      90.030(13) 89.999(13) 89.962(12) 
      V = 192.31(5) 
    unit cell:
       3.86777(13)  3.86777(13) 12.8550(13)       
      90.0         90.0         90.0        
      V = 192.31(2) 
Run 1 has been already processed

*** 3D integration started - run 2 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
UB fit with 181 obs out of 181 (total:181,skipped:0) (100.00%)
   UB - matrix:
       0.095518    0.057318   -0.043809   (  0.000025    0.000030    0.000015 )
      -0.067234   -0.139196   -0.029751   (  0.000023    0.000027    0.000014 )
      -0.141565    0.104845   -0.015403   (  0.000023    0.000028    0.000015 )
   M - matrix:
       0.033685   -0.000009   -0.000004   (  0.000009    0.000007    0.000003 )
      -0.000009    0.033653    0.000015   (  0.000007    0.000010    0.000003 )
      -0.000004    0.000015    0.003042   (  0.000003    0.000003    0.000002 )
    unit cell:
       3.8647(7)  3.8665(7) 12.861(3)        
      90.087(16) 89.979(16) 89.985(15) 
      V = 192.18(6) 
OTKP changes: 181 1 1 1 
OTKP changes: 181 1 1 1 
OTKP changes: 181 1 1 1 
OTKP changes: 181 1 1 1 
OTKP changes: 181 1 1 1 
OTKP changes: 181 1 1 1 
Run 2 Omega scan: (-41.000 - 59.000,100 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 730 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095518    0.057318   -0.043809   (  0.000025    0.000030    0.000015 )
      -0.067234   -0.139196   -0.029751   (  0.000023    0.000027    0.000014 )
      -0.141565    0.104845   -0.015403   (  0.000023    0.000028    0.000015 )
   M - matrix:
       0.033685   -0.000009   -0.000004   (  0.000009    0.000007    0.000003 )
      -0.000009    0.033653    0.000015   (  0.000007    0.000010    0.000003 )
      -0.000004    0.000015    0.003042   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095518    0.057318   -0.043809   (  0.000025    0.000030    0.000015 )
      -0.067234   -0.139196   -0.029751   (  0.000023    0.000027    0.000014 )
      -0.141565    0.104845   -0.015403   (  0.000023    0.000028    0.000015 )
   M - matrix:
       0.033661    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033661    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003043   (  0.000000    0.000000    0.000002 )
UB fit with 181 obs out of 181 (total:181,skipped:0) (100.00%)
    unit cell:
       3.8647(7)  3.8665(7) 12.861(3)        
      90.087(16) 89.979(16) 89.985(15) 
      V = 192.18(6) 
    unit cell:
       3.8661(2)  3.8661(2) 12.858(3)       
      90.0       90.0       90.0      
      V = 192.18(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095480    0.057300   -0.043793   (  0.000025    0.000030    0.000015 )
      -0.067220   -0.139149   -0.029734   (  0.000023    0.000027    0.000014 )
      -0.141524    0.104811   -0.015391   (  0.000024    0.000028    0.000015 )
   M - matrix:
       0.033664   -0.000009   -0.000004   (  0.000009    0.000007    0.000003 )
      -0.000009    0.033631    0.000015   (  0.000007    0.000010    0.000003 )
      -0.000004    0.000015    0.003039   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095480    0.057300   -0.043793   (  0.000025    0.000030    0.000015 )
      -0.067220   -0.139149   -0.029734   (  0.000023    0.000027    0.000014 )
      -0.141524    0.104811   -0.015391   (  0.000024    0.000028    0.000015 )
   M - matrix:
       0.033641    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033641    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000002 )
UB fit with 181 obs out of 181 (total:181,skipped:0) (100.00%)
    unit cell:
       3.8659(7)  3.8678(7) 12.867(3)        
      90.085(16) 89.975(16) 89.985(15) 
      V = 192.39(6) 
    unit cell:
       3.8675(2)  3.8675(2) 12.863(3)       
      90.0       90.0       90.0      
      V = 192.39(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 2) *******
   No constraint
   UB - matrix:
       0.183472   -0.000039   -0.000022   (  0.000019    0.000022    0.000012 )
       0.000000    0.183389    0.000084   (  0.000018    0.000021    0.000011 )
       0.000002    0.000019    0.055121   (  0.000031    0.000038    0.000019 )
   M - matrix:
       0.033662   -0.000007   -0.000004   (  0.000007    0.000005    0.000003 )
      -0.000007    0.033631    0.000016   (  0.000005    0.000008    0.000003 )
      -0.000004    0.000016    0.003038   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.183472   -0.000039   -0.000022   (  0.000019    0.000022    0.000012 )
       0.000000    0.183389    0.000084   (  0.000018    0.000021    0.000011 )
       0.000002    0.000019    0.055121   (  0.000031    0.000038    0.000019 )
   M - matrix:
       0.033640    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033640    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000002 )
UB fit with 181 obs out of 181 (total:181,skipped:0) (100.00%)
    unit cell:
       3.8660(4)  3.8677(4) 12.868(4)       
      90.093(16) 89.977(16) 89.988(9) 
      V = 192.41(7) 
    unit cell:
       3.8674(2)  3.8674(2) 12.864(3)       
      90.0       90.0       90.0      
      V = 192.41(5) 
*** End best per run unit cell (run 2) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095304    0.057318   -0.043897   (  0.000026    0.000032    0.000012 )
      -0.067303   -0.139333   -0.029723   (  0.000024    0.000029    0.000011 )
      -0.141718    0.104856   -0.015437   (  0.000021    0.000026    0.000010 )
   M - matrix:
       0.033697   -0.000020    0.000005   (  0.000008    0.000007    0.000002 )
      -0.000020    0.033694    0.000007   (  0.000007    0.000010    0.000003 )
       0.000005    0.000007    0.003049   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095304    0.057318   -0.043897   (  0.000026    0.000032    0.000012 )
      -0.067303   -0.139333   -0.029723   (  0.000024    0.000029    0.000011 )
      -0.141718    0.104856   -0.015437   (  0.000021    0.000026    0.000010 )
   M - matrix:
       0.033672    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033672    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003054   (  0.000000    0.000000    0.000001 )
UB fit with 362 obs out of 363 (total:363,skipped:0) (99.72%)
    unit cell:
       3.8640(6)  3.8642(6) 12.846(2)        
      90.038(14) 90.026(14) 89.967(13) 
      V = 191.81(6) 
    unit cell:
       3.8657(2)  3.8657(2) 12.836(2)       
      90.0       90.0       90.0      
      V = 191.81(4) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 3 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
1116 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:03:45 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 59.000,100 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1684.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-887.0905 max=410529.1710
PROFFIT INFO: background sum: min=-396.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2254.0000 max=16208.0000
PROFFIT INFO: num of signal pixels: min=291 max=2117
PROFFIT INFO: Inet: min=-7547.8550 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.41 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       93     204     293     359     410     545     741     934    1055    1108    1115
Percent      8.3    18.3    26.3    32.2    36.8    48.9    66.5    83.8    94.6    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1115     99.91 (completely separated)
 10- 20            1      0.09
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1116    100.00%
Overall                   0.03% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    421241           111       1054198.48          70.63     100.00
    421047-    204092           111        285843.03          36.86     100.00
    198150-    104868           111        137602.11          23.92     100.00
    104384-     60513           111         81338.84          15.62     100.00
     59946-     33943           111         45271.94          10.65     100.00
     33759-     19348           111         26120.28           7.13     100.00
     19224-     10106           111         14349.57           4.16      58.56
      9814-      4810           111          7144.63           2.23      18.02
      4702-       885           111          2770.33           0.94       4.50
       755-     -7548           116         -1891.39          -0.50       0.00
------------------------------------------------------------------------------------
   4926351-     -7548          1115        164525.16          17.08      67.80
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87           111        540661.71          46.11       84.68
      1.87-      1.65           111        166858.91          22.20       82.88
      1.60-      1.34           111        328245.80          27.70       85.59
      1.34-      1.21           111        113534.94          15.96       72.07
      1.21-      1.10           111        179347.08          21.71       82.88
      1.10-      1.03           111        116920.44          14.48       83.78
      1.03-      0.93           111         66818.50           8.21       62.16
      0.93-      0.87           111         50054.87           6.35       50.45
      0.87-      0.82           111         64052.24           5.76       42.34
      0.81-      0.73           116         25040.18           2.99       32.76
------------------------------------------------------------------------------------
      6.40-      0.73          1115        164525.16          17.08       67.80
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:03:45 2017
Sorting 1115 observations
104 unique observations with >     7.00 F2/sig(F2)
1115 observations in 2 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2      98     206
Total number of frames 206
Maximum number of 104 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
1115 observations in 2 runs
Run #  start #  end #  total #
    1       0      54      55
    2       1      49     104
Total number of frames 104
Number of detector regions 16
Observations within the detector region: min=32 (region #1), max=111 (region #11), average=69.7
604 observations >     7.00 F2/sig(F2)
604 observations in 2 runs
Run #  start #  end #  total #
    1       1      54      54
    2       1      48     102
Total number of frames 102
Observations within the detector region: min=16 (region #15), max=57 (region #10), average=37.8
Removing 'redundancy=1' reflections
Average redundancy: 5.3 (Out of 604 removed 22 = 582, unique = 109)
582 observations in 2 runs
Run #  start #  end #  total #
    1       1      54      54
    2       1      48     102
Total number of frames 102
Observations within the detector region: min=16 (region #15), max=53 (region #4), average=36.4
109 unique data precomputed (should be 109)
109 unique data with 582 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 5.3 (Out of 582 removed 0 = 582, unique = 109)
109 unique data precomputed (should be 109)
109 unique data with 582 observations
RMS deviation of equivalent data = 0.22142
Rint = 0.16141
3 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15377,  wR=   0.23678
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13632,  wR=   0.20752,  Acormin=0.626,  Acormax=1.217, Acor_av=0.844
 F test:    Probability=0.994, F=     1.259
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12801,  wR=   0.20176,  Acormin=0.545,  Acormax=1.103, Acor_av=0.796
 F test:    Probability=0.900, F=     1.127
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.10922,  wR=   0.17997,  Acormin=0.332,  Acormax=1.329, Acor_av=0.612
 F test:    Probability=1.000, F=     1.528
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.10355,  wR=   0.17227,  Acormin=0.332,  Acormax=1.242, Acor_av=0.614
 F test:    Probability=1.000, F=     1.688
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.09346,  wR=   0.16469,  Acormin=0.135,  Acormax=1.037, Acor_av=0.511
 F test:    Probability=1.000, F=     2.041
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.09873,  wR=   0.16516,  Acormin=0.327,  Acormax=1.290, Acor_av=0.590
 F test:    Probability=1.000, F=     1.816
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.09023,  wR=   0.15661,  Acormin=0.334,  Acormax=1.192, Acor_av=0.595
 F test:    Probability=1.000, F=     2.160
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.08016,  wR=   0.14746,  Acormin=0.271,  Acormax=0.951, Acor_av=0.517
 F test:    Probability=1.000, F=     2.693
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.07415,  wR=   0.13909,  Acormin=0.192,  Acormax=0.975, Acor_av=0.518
 F test:    Probability=1.000, F=     3.068
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.08433,  wR=   0.14467,  Acormin=0.309,  Acormax=1.455, Acor_av=0.576
 F test:    Probability=1.000, F=     2.394
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.07798,  wR=   0.13737,  Acormin=0.308,  Acormax=1.233, Acor_av=0.564
 F test:    Probability=1.000, F=     2.780
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.07429,  wR=   0.13451,  Acormin=0.258,  Acormax=1.030, Acor_av=0.534
 F test:    Probability=1.000, F=     3.013
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.07032,  wR=   0.12799,  Acormin=0.153,  Acormax=1.215, Acor_av=0.551
 F test:    Probability=1.000, F=     3.273
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.06742,  wR=   0.11931,  Acormin=0.136,  Acormax=1.564, Acor_av=0.580
 F test:    Probability=1.000, F=     3.428

Final absorption model (ne=2, no=0):
   Rint=   0.13632, Acormin=0.626, Acormax=1.217, Acor_av=0.844

Combined refinement in use
Rint:    0.17087
There are 102 active scales (one needs to be fixed)
Refinement control: frame scale #70 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00829
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 130 pars with 8515 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22142
Using Levenberg-Marquardt:    0.00010
New wR=   0.13494
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16141 with corrections    0.09085
Rint for all data:        0.17087 with corrections    0.10248
1 observations identified as outliers and rejected
Cycle 2
wR=   0.13272
Using Levenberg-Marquardt:    0.00001
New wR=   0.13184
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15917 with corrections    0.09147
Rint for all data:        0.17087 with corrections    0.10456
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13184
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.14847
Using Levenberg-Marquardt:    0.10000
New wR=   0.13033
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15917 with corrections    0.08888
Rint for all data:        0.17087 with corrections    0.10213
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13033
Using Levenberg-Marquardt:    0.01000
New wR=   0.13674
Using Levenberg-Marquardt:    0.10000
New wR=   0.13009
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15917 with corrections    0.08850
Rint for all data:        0.17087 with corrections    0.10185
0 observations identified as outliers and rejected
Cycle 5
wR=   0.13009
Using Levenberg-Marquardt:    0.01000
New wR=   0.13211
Using Levenberg-Marquardt:    0.10000
New wR=   0.12998
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15917 with corrections    0.08840
Rint for all data:        0.17087 with corrections    0.10181
Final wR=   0.12998
Final frame scales: Min=  0.7023 Max=  1.8765
Final detector scales: Min=  0.9375 Max=  1.1132
Final absorption correction factors: Amin=  0.7258 Amax=  1.4116
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
2 frames rejected due to unexpectedly low intensity
PROFFIT INFO: Inet (after scale3 abspack): min=-13265.6426 max=3736680.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=519.2660 max=27532.2852
PROFFIT INFO: 1 observations on 'bad frames' rejected

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/2 frame:3/110
1114 reflections read from tmp file
194 reflections are rejected (148 as outliers, 46 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     46     53     60     19      7     11      7      8      8

Initial Chi^2=   1.86664
Cycle 1, Chi^2=   1.03350
Current error model SIG(F2)^2 = 180.00*I_RAW +  82.77*I_BACK+(0.01900*<F2>)^2
Cycle 2, Chi^2=   1.00388
Current error model SIG(F2)^2 = 197.84*I_RAW +  81.68*I_BACK+(0.00226*<F2>)^2
Cycle 3, Chi^2=   1.00035
Current error model SIG(F2)^2 = 199.74*I_RAW +  80.10*I_BACK+(0.00324*<F2>)^2
Cycle 4, Chi^2=   1.00010
Current error model SIG(F2)^2 = 200.14*I_RAW +  79.72*I_BACK+(0.00301*<F2>)^2
Cycle 5, Chi^2=   1.00002
Current error model SIG(F2)^2 = 200.23*I_RAW +  79.64*I_BACK+(0.00298*<F2>)^2
Cycle 6, Chi^2=   1.00001
Current error model SIG(F2)^2 = 200.26*I_RAW +  79.62*I_BACK+(0.00297*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 = 200.26*I_RAW +  79.62*I_BACK+(0.00297*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3736680-    407803           111        970775.22          32.70     100.00
    406580-    192623           111        279996.13          17.30     100.00
    191708-    104018           111        132700.19          11.15     100.00
    103036-     58301           111         79610.25           8.12     100.00
     57816-     32745           111         44516.29           5.63      99.10
     32585-     19543           111         25973.73           4.38      80.18
     19471-      9638           111         14462.95           2.84      36.94
      9603-      4874           111          6947.80           1.90       7.21
      4838-       889           111          2826.05           1.04       0.90
       783-    -13266           115         -2060.53          -0.56       0.00
------------------------------------------------------------------------------------
   3736680-    -13266          1114        155008.79           8.42      62.21
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87           111        490938.69          21.54       84.68
      1.87-      1.65           111        158381.26          10.77       72.07
      1.60-      1.34           111        315530.41          13.28       82.88
      1.34-      1.21           111        105167.24           7.85       67.57
      1.21-      1.10           111        168876.64          10.56       78.38
      1.10-      1.03           111        115560.26           7.29       76.58
      1.03-      0.93           111         65034.58           4.39       58.56
      0.93-      0.87           111         51325.82           3.63       46.85
      0.87-      0.81           111         59210.82           3.21       31.53
      0.81-      0.73           115         24756.00           1.89       24.35
------------------------------------------------------------------------------------
      6.40-      0.73          1114        155008.79           8.42       62.21
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87           111        490938.69          21.54       84.68
      6.40-      1.65           222        324659.98          16.16       78.38
      6.40-      1.34           333        321616.79          15.20       79.88
      6.40-      1.21           444        267504.40          13.36       76.80
      6.40-      1.10           555        247778.85          12.80       77.12
      6.40-      1.03           666        225742.42          11.88       77.03
      6.40-      0.93           777        202784.15          10.81       74.39
      6.40-      0.87           888        183851.86           9.92       70.95
      6.40-      0.81           999        170002.86           9.17       66.57
      6.40-      0.73          1114        155008.79           8.42       62.21
------------------------------------------------------------------------------------
      6.40-      0.73          1114        155008.79           8.42       62.21
 
Scale applied to data: s=0.268 (maximum obs:3736680.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.102; Rsigma      0.064:  data 1114  -> merged 265
With outlier rejection...
Rint      0.076; Rsigma      0.064:  data 1062  -> merged 265
Rejected total: 52, method kkm 51, method Blessing 1

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.836), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727080, 6.417752


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    1.87       20       21     5.70    95.24      114
   1.85 -    1.43       21       21     7.71   100.00      162
   1.43 -    1.23       21       21     5.86   100.00      123
   1.23 -    1.14       21       21     5.29   100.00      111
   1.12 -    1.04       21       21     5.10   100.00      107
   1.04 -    0.96       21       21     3.62   100.00       76
   0.96 -    0.92       21       21     3.52   100.00       74
   0.92 -    0.88       21       21     3.38   100.00       71
   0.88 -    0.85       21       21     2.90   100.00       61
   0.84 -    0.80       29       29     3.03   100.00       88
 ---------------------------------------------------------------
  12.87 -    0.80      217      218     4.55    99.54      987
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:03:45 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.863994   3.864165  12.846186  90.0375  90.0262  89.9665 

    1062 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.31


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    531    528    537    525    798    716    713   1062


N (int>3sigma) =      0    331    327    358    283    508    434    431    655


Mean intensity =    0.0   40.6   38.0   29.6   14.0   36.1   42.4   42.2   40.6


Mean int/sigma =    0.0    8.7    8.4    7.7    4.7    8.2    8.3    8.3    8.3

Lattice type: P chosen          Volume:       191.81

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.864   12.846   89.96   89.97   89.97 

Niggli form:     a.a =    14.930      b.b =    14.932      c.c =   165.024
                 b.c =     0.032      a.c =     0.023      a.b =     0.009 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.041    TETRAGONAL P-lattice R(int) = 0.076 [   797] Vol =    191.8
Cell:    3.864   3.864  12.846   89.96   89.97   89.97    Volume:       191.81
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.043  ORTHORHOMBIC C-lattice R(int) = 0.072 [   754] Vol =    383.6
Cell:    5.466   5.463  12.846   89.99   89.95   90.00    Volume:       383.62
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.041  ORTHORHOMBIC P-lattice R(int) = 0.077 [   763] Vol =    191.8
Cell:    3.864   3.864  12.846   89.96   89.97   89.97    Volume:       191.81
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.010    MONOCLINIC C-lattice R(int) = 0.068 [   559] Vol =    191.8
Cell:    5.466   5.463  12.846   89.99   90.05   90.00    Volume:       383.62
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.020    MONOCLINIC C-lattice R(int) = 0.068 [   559] Vol =    191.8
Cell:    5.466   5.463  12.846   90.01   90.05   90.00    Volume:       383.62
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.034    MONOCLINIC P-lattice R(int) = 0.070 [   585] Vol =    191.8
Cell:    3.864   3.864  12.846   90.04   90.03   89.97    Volume:       191.81
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.040    MONOCLINIC P-lattice R(int) = 0.065 [   625] Vol =    191.8
Cell:    3.864  12.846   3.864   89.96   90.03   90.03    Volume:       191.81
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.024    MONOCLINIC P-lattice R(int) = 0.074 [   611] Vol =    191.8
Cell:    3.864   3.864  12.846   90.03   90.04   89.97    Volume:       191.81
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.056 [   352] Vol =    191.8
Cell:    3.864   3.864  12.846   89.96   89.97   89.97    Volume:       191.81
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    531    528    537    525    798    713    716   1062


N (int>3sigma) =      0    331    327    358    283    508    431    434    655


Mean intensity =    0.0   40.6   38.0   29.6   14.0   36.1   42.2   42.4   40.6


Mean int/sigma =    0.0    8.7    8.4    7.7    4.7    8.2    8.3    8.3    8.3


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.100 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    32     8   159   150   147   112
 N I>3s    5     8     0     0   112    97    89    60
 <I>    64.1  53.9  -0.2   0.2  40.5  47.3  17.4  25.1
 <I/s>  11.5  12.1  -0.2   0.3  10.6  11.1   6.0   6.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.075      774
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.079      834

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.863994   3.864165  12.846186  89.9625  89.9738  89.9665
ZERR    1.00   0.000593   0.000618   0.002402   0.0140   0.0137   0.0127
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3624579-  311229      150      137       26    5.3    815337.88    30.14    0.050    0.050
   310580-  118931      127      117       26    4.5    211255.66    14.10    0.113    0.127
   118642-   80385      119      114       26    4.4    102810.95     9.53    0.099    0.118
    76662-   43978      112      108       26    4.2     56301.06     6.64    0.143    0.168
    40833-   26620      106       99       26    3.8     33091.31     4.62    0.137    0.137
    26412-   16831      107      105       26    4.0     20657.36     3.63    0.234    0.267
    16699-    7653       94       92       26    3.5     11298.77     2.50    0.267    0.318
     7505-    4538       94       92       26    3.5      5571.45     1.56    0.358    0.445
     4305-     712       96       92       26    3.5      2079.53     0.67    0.648    0.891
      697-   -5599      109      106       31    3.4      -955.06    -0.25    0.905    2.197
------------------------------------------------------------------------------------------
  3624579-   -5599     1114     1062      265    4.0    151889.23     8.31    0.076    0.085
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      178      171       27             6.3    357822.96    17.84    0.037    0.038     0.031
1.68-1.30      189      182       26             7.0    238449.40    11.28    0.065    0.074     0.047
1.29-1.15      141      136       26             5.2     94404.07     7.21    0.109    0.116     0.089
1.15-1.04      146      135       26             5.2    168511.93     9.71    0.125    0.130     0.075
1.03-0.94      101       92       26             3.5     64043.01     4.60    0.110    0.094     0.132
0.94-0.90       93       90       26             3.5     53085.36     3.90    0.198    0.205     0.157
0.89-0.86       91       84       27             3.1     70256.70     3.79    0.076    0.069     0.134
0.86-0.81       80       77       26             3.0     32921.06     2.36    0.165    0.161     0.235
0.80-0.77       60       60       26             2.3     15680.01     1.36    0.256    0.245     0.364
0.76-0.73       35       35       29             1.2     31024.60     2.26    0.185    0.201     0.265
------------------------------------------------------------------------------------------------------
 inf-0.73     1114     1062      265             4.0    151889.23     8.31    0.076    0.085     0.064
 inf-0.80     1039      987      217             4.5    161740.14     8.80    0.075    0.084     0.062
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      171       28       27   96.4      6.3    357822.96    48.10    0.037    0.011
1.68-1.30      182       26       26  100.0      7.0    238449.40    29.90    0.065    0.018
1.29-1.15      136       26       26  100.0      5.2     94404.07    16.66    0.109    0.042
1.15-1.04      135       26       26  100.0      5.2    168511.93    22.50    0.125    0.035
1.03-0.94       92       26       26  100.0      3.5     64043.01     8.31    0.110    0.064
0.94-0.90       90       26       26  100.0      3.5     53085.36     7.62    0.198    0.091
0.89-0.86       84       27       27  100.0      3.1     70256.70     6.37    0.076    0.072
0.86-0.81       77       26       26  100.0      3.0     32921.06     4.26    0.165    0.147
0.80-0.77       60       33       26   78.8      2.3     15680.01     2.05    0.256    0.215
0.76-0.73       35       46       29   63.0      1.2     31024.60     2.64    0.185    0.199
--------------------------------------------------------------------------------------------
 inf-0.73     1062      290      265   91.4      4.0    151889.23    20.24    0.076    0.038
 inf-0.80      987      218      217   99.5      4.5    161740.14    21.59    0.075    0.036
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095304    0.057318   -0.043897   (  0.000026    0.000032    0.000012 )
      -0.067303   -0.139333   -0.029723   (  0.000024    0.000029    0.000011 )
      -0.141718    0.104856   -0.015437   (  0.000021    0.000026    0.000010 )
   M - matrix:
       0.033697   -0.000020    0.000005   (  0.000008    0.000007    0.000002 )
      -0.000020    0.033694    0.000007   (  0.000007    0.000010    0.000003 )
       0.000005    0.000007    0.003049   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095304    0.057318   -0.043897   (  0.000026    0.000032    0.000012 )
      -0.067303   -0.139333   -0.029723   (  0.000024    0.000029    0.000011 )
      -0.141718    0.104856   -0.015437   (  0.000021    0.000026    0.000010 )
   M - matrix:
       0.033672    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033672    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003054   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8640(6)  3.8642(6) 12.846(2)        
      90.038(14) 90.026(14) 89.967(13) 
      V = 191.81(6) 
    unit cell:
       3.8657(2)  3.8657(2) 12.836(2)       
      90.0       90.0       90.0      
      V = 191.81(4) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 59.000,100 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1684.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-887.0905 max=410529.1710
PROFFIT INFO: background sum: min=-396.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2254.0000 max=16208.0000
PROFFIT INFO: num of signal pixels: min=291 max=2117
PROFFIT INFO: Inet: min=-7547.8550 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.41 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      186     408     586     718     820    1090    1482    1868    2110    2216    2230
Percent      8.3    18.3    26.3    32.2    36.8    48.9    66.5    83.8    94.6    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1115     99.91 (completely separated)
 10- 20            1      0.09
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1116    100.00%
Overall                   0.03% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    421241           111       1054198.48          70.63     100.00
    421047-    204092           111        285843.03          36.86     100.00
    198150-    104868           111        137602.11          23.92     100.00
    104384-     60513           111         81338.84          15.62     100.00
     59946-     33943           111         45271.94          10.65     100.00
     33759-     19348           111         26120.28           7.13     100.00
     19224-     10106           111         14349.57           4.16      58.56
      9814-      4810           111          7144.63           2.23      18.02
      4702-       885           111          2770.33           0.94       4.50
       755-     -7548           116         -1891.39          -0.50       0.00
------------------------------------------------------------------------------------
   4926351-     -7548          1115        164525.16          17.08      67.80
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87           111        540661.71          46.11       84.68
      1.87-      1.65           111        166858.91          22.20       82.88
      1.60-      1.34           111        328245.80          27.70       85.59
      1.34-      1.21           111        113534.94          15.96       72.07
      1.21-      1.10           111        179347.08          21.71       82.88
      1.10-      1.03           111        116920.44          14.48       83.78
      1.03-      0.93           111         66818.50           8.21       62.16
      0.93-      0.87           111         50054.87           6.35       50.45
      0.87-      0.82           111         64052.24           5.76       42.34
      0.81-      0.73           116         25040.18           2.99       32.76
------------------------------------------------------------------------------------
      6.40-      0.73          1115        164525.16          17.08       67.80
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:03:46 2017
Sorting 1115 observations
80 unique observations with >     7.00 F2/sig(F2)
1115 observations in 2 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2      98     206
Total number of frames 206
Maximum number of 80 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1115 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      32      70
Total number of frames 70
Number of detector regions 16
Observations within the detector region: min=32 (region #1), max=111 (region #11), average=69.7
604 observations >     7.00 F2/sig(F2)
604 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      32      69
Total number of frames 69
Observations within the detector region: min=16 (region #15), max=57 (region #10), average=37.8
Removing 'redundancy=1' reflections
Average redundancy: 6.9 (Out of 604 removed 14 = 590, unique = 86)
590 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      32      69
Total number of frames 69
Observations within the detector region: min=16 (region #15), max=53 (region #4), average=36.9
86 unique data precomputed (should be 86)
86 unique data with 590 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 6.9 (Out of 590 removed 0 = 590, unique = 86)
86 unique data precomputed (should be 86)
86 unique data with 590 observations
RMS deviation of equivalent data = 0.22638
Rint = 0.16267
3 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15592,  wR=   0.23815
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13681,  wR=   0.21069,  Acormin=0.626,  Acormax=1.215, Acor_av=0.844
 F test:    Probability=0.997, F=     1.286
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13099,  wR=   0.20557,  Acormin=0.546,  Acormax=1.156, Acor_av=0.793
 F test:    Probability=0.816, F=     1.084
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.11153,  wR=   0.18471,  Acormin=0.329,  Acormax=1.319, Acor_av=0.610
 F test:    Probability=1.000, F=     1.477
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.10735,  wR=   0.17747,  Acormin=0.329,  Acormax=1.309, Acor_av=0.609
 F test:    Probability=1.000, F=     1.585
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.09704,  wR=   0.17095,  Acormin=0.115,  Acormax=1.042, Acor_av=0.497
 F test:    Probability=1.000, F=     1.912
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.10359,  wR=   0.17062,  Acormin=0.320,  Acormax=1.413, Acor_av=0.585
 F test:    Probability=1.000, F=     1.667
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.09492,  wR=   0.16223,  Acormin=0.327,  Acormax=1.391, Acor_av=0.586
 F test:    Probability=1.000, F=     1.973
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.08353,  wR=   0.15199,  Acormin=0.261,  Acormax=0.947, Acor_av=0.498
 F test:    Probability=1.000, F=     2.509
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.07695,  wR=   0.14260,  Acormin=0.178,  Acormax=0.938, Acor_av=0.500
 F test:    Probability=1.000, F=     2.887
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.08712,  wR=   0.14851,  Acormin=0.304,  Acormax=1.472, Acor_av=0.569
 F test:    Probability=1.000, F=     2.272
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.08188,  wR=   0.14072,  Acormin=0.285,  Acormax=1.223, Acor_av=0.554
 F test:    Probability=1.000, F=     2.556
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.07685,  wR=   0.13746,  Acormin=0.236,  Acormax=0.995, Acor_av=0.517
 F test:    Probability=1.000, F=     2.857
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.07297,  wR=   0.13065,  Acormin=0.146,  Acormax=1.170, Acor_av=0.535
 F test:    Probability=1.000, F=     3.090
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.06940,  wR=   0.12235,  Acormin=0.147,  Acormax=1.474, Acor_av=0.562
 F test:    Probability=1.000, F=     3.299

Final absorption model (ne=2, no=0):
   Rint=   0.13681, Acormin=0.626, Acormax=1.215, Acor_av=0.844

Combined refinement in use
Rint:    0.17193
There are 69 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00823
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 97 pars with 4753 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22638
Using Levenberg-Marquardt:    0.00010
New wR=   0.14275
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16267 with corrections    0.09438
Rint for all data:        0.17193 with corrections    0.10589
1 observations identified as outliers and rejected
Cycle 2
wR=   0.13968
Using Levenberg-Marquardt:    0.00001
New wR=   0.13842
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16064 with corrections    0.09341
Rint for all data:        0.17193 with corrections    0.10685
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13842
Using Levenberg-Marquardt:    0.00000
New wR=   0.13638
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16064 with corrections    0.09163
Rint for all data:        0.17193 with corrections    0.10523
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13638
Using Levenberg-Marquardt:    0.00000
New wR=   0.13815
Using Levenberg-Marquardt:    0.00000
New wR=   0.13815
Using Levenberg-Marquardt:    0.00001
New wR=   0.13815
Using Levenberg-Marquardt:    0.00010
New wR=   0.13815
Using Levenberg-Marquardt:    0.00100
New wR=   0.13810
Using Levenberg-Marquardt:    0.01000
New wR=   0.13774
Using Levenberg-Marquardt:    0.10000
New wR=   0.13691
Using Levenberg-Marquardt:    1.00000
New wR=   0.13654
Using Levenberg-Marquardt:   10.00000
New wR=   0.13641
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16064 with corrections    0.09162
Rint for all data:        0.17193 with corrections    0.10523
Final wR=   0.13641
Final frame scales: Min=  0.6050 Max=  1.4915
Final detector scales: Min=  0.8657 Max=  1.0977
Final absorption correction factors: Amin=  0.7190 Amax=  1.4065
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-11757.2285 max=3738895.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=531.0951 max=27764.8496

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/2 frame:2/110
1115 reflections read from tmp file
186 reflections are rejected (150 as outliers, 36 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     30     25     27     17     11     14     16     12     14

Initial Chi^2=   2.15091
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.96588
Current error model SIG(F2)^2 = 267.53*I_RAW +  56.28*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99338
Current error model SIG(F2)^2 = 245.88*I_RAW +  70.00*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99814
Current error model SIG(F2)^2 = 240.16*I_RAW +  74.98*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99944
Current error model SIG(F2)^2 = 238.42*I_RAW +  76.60*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99983
Current error model SIG(F2)^2 = 237.88*I_RAW +  77.12*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99983
Final error model SIG(F2)^2 = 237.88*I_RAW +  77.12*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3738896-    414144           111        971800.32          30.18     100.00
    409823-    192714           111        281222.68          15.86     100.00
    191363-    104323           111        132632.38          10.41     100.00
    104016-     58059           111         79986.29           7.52     100.00
     58028-     32472           111         44735.47           5.18      98.20
     32336-     19692           111         26193.27           4.09      69.37
     19479-      9681           111         14419.82           2.62      28.83
      9668-      4760           111          6963.13           1.81       6.31
      4742-       897           111          2821.12           0.98       0.00
       789-    -11757           116         -2078.35          -0.54       0.00
------------------------------------------------------------------------------------
   3738896-    -11757          1115        155161.33           7.77      60.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87           111        487227.76          19.96       84.68
      1.87-      1.65           111        156522.33           9.94       72.07
      1.60-      1.34           111        317266.26          12.27       79.28
      1.34-      1.21           111        106534.71           7.23       65.77
      1.21-      1.10           111        170927.10           9.74       78.38
      1.10-      1.03           111        116282.89           6.72       72.97
      1.03-      0.93           111         65417.60           4.07       54.05
      0.93-      0.87           111         49541.28           3.26       43.24
      0.87-      0.82           111         61715.33           3.03       29.73
      0.81-      0.73           116         25996.25           1.78       21.55
------------------------------------------------------------------------------------
      6.40-      0.73          1115        155161.33           7.77       60.00
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.87           111        487227.76          19.96       84.68
      6.40-      1.65           222        321875.05          14.95       78.38
      6.40-      1.34           333        320338.79          14.06       78.68
      6.40-      1.21           444        266887.77          12.35       75.45
      6.40-      1.10           555        247695.63          11.83       76.04
      6.40-      1.03           666        225793.51          10.98       75.53
      6.40-      0.93           777        202882.67           9.99       72.46
      6.40-      0.87           888        183714.99           9.15       68.81
      6.40-      0.82           999        170159.47           8.47       64.46
      6.40-      0.73          1115        155161.33           7.77       60.00
------------------------------------------------------------------------------------
      6.40-      0.73          1115        155161.33           7.77       60.00
 
Scale applied to data: s=0.267 (maximum obs:3738895.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.105; Rsigma      0.069:  data 1115  -> merged 202
With outlier rejection...
Rint      0.086; Rsigma      0.070:  data 1081  -> merged 202
Rejected total: 34, method kkm 33, method Blessing 1

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.836), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727080, 6.417753


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    2.14       15       16     5.53    93.75       83
   2.08 -    1.60       16       16     9.50   100.00      152
   1.54 -    1.29       16       16     7.75   100.00      124
   1.28 -    1.18       16       16     7.88   100.00      126
   1.17 -    1.07       16       16     5.94   100.00       95
   1.06 -    0.97       16       16     6.94   100.00      111
   0.97 -    0.93       16       16     5.13   100.00       82
   0.93 -    0.88       16       16     4.69   100.00       75
   0.88 -    0.84       16       16     4.75   100.00       76
   0.84 -    0.80       19       19     4.32   100.00       82
 ---------------------------------------------------------------
  12.87 -    0.80      162      163     6.21    99.39     1006
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:03:45 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.863994   3.864165  12.846186  90.0375  90.0262  89.9665 

    1062 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.31


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    531    528    537    525    798    716    713   1062


N (int>3sigma) =      0    331    327    358    283    508    434    431    655


Mean intensity =    0.0   40.6   38.0   29.6   14.0   36.1   42.4   42.2   40.6


Mean int/sigma =    0.0    8.7    8.4    7.7    4.7    8.2    8.3    8.3    8.3

Lattice type: P chosen          Volume:       191.81

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.864   12.846   89.96   89.97   89.97 

Niggli form:     a.a =    14.930      b.b =    14.932      c.c =   165.024
                 b.c =     0.032      a.c =     0.023      a.b =     0.009 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.041    TETRAGONAL P-lattice R(int) = 0.076 [   797] Vol =    191.8
Cell:    3.864   3.864  12.846   89.96   89.97   89.97    Volume:       191.81
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.043  ORTHORHOMBIC C-lattice R(int) = 0.072 [   754] Vol =    383.6
Cell:    5.466   5.463  12.846   89.99   89.95   90.00    Volume:       383.62
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.041  ORTHORHOMBIC P-lattice R(int) = 0.077 [   763] Vol =    191.8
Cell:    3.864   3.864  12.846   89.96   89.97   89.97    Volume:       191.81
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.010    MONOCLINIC C-lattice R(int) = 0.068 [   559] Vol =    191.8
Cell:    5.466   5.463  12.846   89.99   90.05   90.00    Volume:       383.62
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.020    MONOCLINIC C-lattice R(int) = 0.068 [   559] Vol =    191.8
Cell:    5.466   5.463  12.846   90.01   90.05   90.00    Volume:       383.62
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.034    MONOCLINIC P-lattice R(int) = 0.070 [   585] Vol =    191.8
Cell:    3.864   3.864  12.846   90.04   90.03   89.97    Volume:       191.81
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.040    MONOCLINIC P-lattice R(int) = 0.065 [   625] Vol =    191.8
Cell:    3.864  12.846   3.864   89.96   90.03   90.03    Volume:       191.81
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.024    MONOCLINIC P-lattice R(int) = 0.074 [   611] Vol =    191.8
Cell:    3.864   3.864  12.846   90.03   90.04   89.97    Volume:       191.81
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.056 [   352] Vol =    191.8
Cell:    3.864   3.864  12.846   89.96   89.97   89.97    Volume:       191.81
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    531    528    537    525    798    713    716   1062


N (int>3sigma) =      0    331    327    358    283    508    431    434    655


Mean intensity =    0.0   40.6   38.0   29.6   14.0   36.1   42.2   42.4   40.6


Mean int/sigma =    0.0    8.7    8.4    7.7    4.7    8.2    8.3    8.3    8.3


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.100 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    32     8   159   150   147   112
 N I>3s    5     8     0     0   112    97    89    60
 <I>    64.1  53.9  -0.2   0.2  40.5  47.3  17.4  25.1
 <I/s>  11.5  12.1  -0.2   0.3  10.6  11.1   6.0   6.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.075      774
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.079      834

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.863994   3.864165  12.846186  89.9625  89.9738  89.9665
ZERR    1.00   0.000593   0.000618   0.002402   0.0140   0.0137   0.0127
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3627627-  284851      166      154       25    6.2    761760.47    26.34    0.057    0.052
   279794-  111826      172      167       25    6.7    166212.22    11.72    0.120    0.163
   108575-   51563      137      132       25    5.3     74952.92     6.99    0.154    0.169
    50238-   26661      138      133       25    5.3     36593.56     4.14    0.227    0.256
    26233-   12188      144      142       25    5.7     19773.56     3.44    0.209    0.276
    12062-    5372      114      114       25    4.6      8193.00     1.85    0.325    0.460
     5347-    1291      109      105       25    4.2      3237.23     0.97    0.533    0.778
     1172-   -4052      135      134       27    5.0      -296.77    -0.09    0.966    2.995
------------------------------------------------------------------------------------------
  3627627-   -4052     1115     1081      202    5.4    151592.30     7.66    0.086    0.094
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      178      170       25             6.8    354815.46    16.43    0.038    0.039     0.033
1.68-1.26      204      201       25             8.0    221932.43     9.96    0.068    0.075     0.053
1.26-1.07      192      180       25             7.2    142196.18     8.35    0.117    0.124     0.081
1.07-0.96      169      165       25             6.6    101504.07     5.87    0.149    0.130     0.108
0.96-0.89      127      123       25             4.9     51478.98     3.53    0.239    0.273     0.179
0.89-0.83      113      111       25             4.4     62989.72     3.08    0.118    0.120     0.152
0.82-0.77       88       87       25             3.5     24861.63     1.79    0.282    0.275     0.303
0.77-0.73       44       44       27             1.6     25318.30     1.74    0.262    0.338     0.311
------------------------------------------------------------------------------------------------------
 inf-0.73     1115     1081      202             5.4    151592.30     7.66    0.086    0.094     0.070
 inf-0.80     1040     1006      162             6.2    161211.82     8.09    0.085    0.091     0.067
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      170       26       25   96.2      6.8    354815.46    46.15    0.038    0.012
1.68-1.26      201       25       25  100.0      8.0    221932.43    33.21    0.068    0.019
1.26-1.07      180       25       25  100.0      7.2    142196.18    24.14    0.117    0.034
1.07-0.96      165       25       25  100.0      6.6    101504.07    16.76    0.149    0.046
0.96-0.89      123       25       25  100.0      4.9     51478.98     8.41    0.239    0.086
0.89-0.83      111       25       25  100.0      4.4     62989.72     6.50    0.118    0.075
0.82-0.77       87       27       25   92.6      3.5     24861.63     3.56    0.282    0.164
0.77-0.73       44       32       27   84.4      1.6     25318.30     2.37    0.262    0.291
--------------------------------------------------------------------------------------------
 inf-0.73     1081      210      202   96.2      5.4    151592.30    22.02    0.086    0.035
 inf-0.80     1006      163      162   99.4      6.2    161211.82    23.45    0.085    0.031
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:04:11 2017)
ID: 2156; threads 26; handles 891; mem 411964.00 (811488.00)kB; time: 2d 21h 28m 54s

MEMORY INFO: Memory PF:979.0, Ph:990.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.2,peak PF: 507.8, WS: 225.8, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:04:11 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000026    0.000032    0.000012 )
      -0.061217   -0.141574   -0.029603   (  0.000024    0.000029    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000021    0.000026    0.000010 )
      3.86872 (    0.00059 )     3.86925 (    0.00063 )    12.88557 (    0.00241 )
     89.93104 (    0.01412 )    89.70881 (    0.01366 )    89.99474 (    0.01273 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:04:12 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000026    0.000032    0.000012 )
      -0.061217   -0.141574   -0.029603   (  0.000024    0.000029    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000021    0.000026    0.000010 )
   M - matrix:
       0.033697   -0.000020    0.000005   (  0.000008    0.000007    0.000002 )
      -0.000020    0.033694    0.000007   (  0.000007    0.000010    0.000003 )
       0.000005    0.000007    0.003049   (  0.000002    0.000003    0.000001 )
    unit cell:
       3.8687(6)  3.8692(6) 12.886(2)        
      89.931(14) 89.709(14) 89.995(13) 
      V = 192.88(6) 
    unit cell:
       3.8657(2)  3.8657(2) 12.836(2)       
      90.0       90.0       90.0      
      V = 191.81(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=80, end=104,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_80.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_80.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_80.rpb
PROFFITPEAK info: 503 peaks in the peak location table
UB fit with 172 obs out of 200 (total:200,skipped:0) (86.00%)
   UB - matrix:
       0.096025    0.057347   -0.043797   (  0.000093    0.000087    0.000046 )
      -0.066784   -0.139095   -0.029789   (  0.000084    0.000079    0.000042 )
      -0.141342    0.104785   -0.015542   (  0.000089    0.000084    0.000044 )
   M - matrix:
       0.033658   -0.000014   -0.000019   (  0.000033    0.000022    0.000010 )
      -0.000014    0.033616    0.000003   (  0.000022    0.000030    0.000009 )
      -0.000019    0.000003    0.003047   (  0.000010    0.000009    0.000005 )
    unit cell:
       3.866(2)  3.869(2) 12.849(8)       
      90.02(5)  89.89(5)  89.98(5)  
      V = 192.2(2) 
UB fit with 172 obs out of 200 (total:200,skipped:0) (86.00%)
   UB - matrix:
       0.096025    0.057347   -0.043797   (  0.000093    0.000087    0.000046 )
      -0.066784   -0.139095   -0.029789   (  0.000084    0.000079    0.000042 )
      -0.141342    0.104785   -0.015542   (  0.000089    0.000084    0.000044 )
   M - matrix:
       0.033658   -0.000014   -0.000019   (  0.000033    0.000022    0.000010 )
      -0.000014    0.033616    0.000003   (  0.000022    0.000030    0.000009 )
      -0.000019    0.000003    0.003047   (  0.000010    0.000009    0.000005 )
    unit cell:
       3.866(2)  3.869(2) 12.849(8)       
      90.02(5)  89.89(5)  89.98(5)  
      V = 192.2(2) 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
   UB - matrix:
       0.095831    0.057341   -0.043762   (  0.000079    0.000079    0.000043 )
      -0.066828   -0.139062   -0.029790   (  0.000070    0.000070    0.000038 )
      -0.141282    0.104758   -0.015593   (  0.000068    0.000068    0.000037 )
   M - matrix:
       0.033610   -0.000012    0.000000   (  0.000026    0.000018    0.000008 )
      -0.000012    0.033600   -0.000000   (  0.000018    0.000026    0.000008 )
       0.000000   -0.000000    0.003046   (  0.000008    0.000008    0.000005 )
UB fit with 177 obs out of 200 (total:200,skipped:0) (88.50%)
    unit cell:
       3.8690(19)  3.8695(19) 12.853(8)       
      90.00(4)    90.00(4)    89.98(4)  
      V = 192.42(18) 
UB fit with 177 obs out of 200 (total:200,skipped:0) (88.50%)
   UB - matrix:
       0.095831    0.057341   -0.043762   (  0.000079    0.000079    0.000043 )
      -0.066828   -0.139062   -0.029790   (  0.000070    0.000070    0.000038 )
      -0.141282    0.104758   -0.015593   (  0.000068    0.000068    0.000037 )
   M - matrix:
       0.033610   -0.000012    0.000000   (  0.000026    0.000018    0.000008 )
      -0.000012    0.033600   -0.000000   (  0.000018    0.000026    0.000008 )
       0.000000   -0.000000    0.003046   (  0.000008    0.000008    0.000005 )
    unit cell:
       3.8690(19)  3.8695(19) 12.853(8)       
      90.00(4)    90.00(4)    89.98(4)  
      V = 192.42(18) 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
200 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 686 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095831    0.057341   -0.043762   (  0.000079    0.000079    0.000043 )
      -0.066828   -0.139062   -0.029790   (  0.000070    0.000070    0.000038 )
      -0.141282    0.104758   -0.015593   (  0.000068    0.000068    0.000037 )
   M - matrix:
       0.033610   -0.000012    0.000000   (  0.000026    0.000018    0.000008 )
      -0.000012    0.033600   -0.000000   (  0.000018    0.000026    0.000008 )
       0.000000   -0.000000    0.003046   (  0.000008    0.000008    0.000005 )
UB fit with 177 obs out of 200 (total:200,skipped:0) (88.50%)
    unit cell:
       3.8690(19)  3.8695(19) 12.853(8)       
      90.00(4)    90.00(4)    89.98(4)  
      V = 192.42(18) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095831    0.057341   -0.043762   (  0.000079    0.000079    0.000043 )
      -0.066828   -0.139062   -0.029790   (  0.000070    0.000070    0.000038 )
      -0.141282    0.104758   -0.015593   (  0.000068    0.000068    0.000037 )
   M - matrix:
       0.033610   -0.000012    0.000000   (  0.000026    0.000018    0.000008 )
      -0.000012    0.033600   -0.000000   (  0.000018    0.000026    0.000008 )
       0.000000   -0.000000    0.003046   (  0.000008    0.000008    0.000005 )
UB fit with 177 obs out of 200 (total:200,skipped:0) (88.50%)
    unit cell:
       3.8690(19)  3.8695(19) 12.853(8)       
      90.00(4)    90.00(4)    89.98(4)  
      V = 192.42(18) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=80, end=104,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_80.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_80.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_80.rpb
65 of 262 peaks identified as outliers and rejected
197 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
197 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2.tabbin file
197 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.50  |        20    |    0.832 ( 0.109)   |    0.734 ( 0.064)   |    3.698 ( 0.838)   |
  2.46- 1.85  |        20    |    1.038 ( 0.218)   |    0.751 ( 0.121)   |    3.674 ( 0.727)   |
  1.85- 1.67  |        20    |    0.808 ( 0.166)   |    0.709 ( 0.104)   |    3.291 ( 0.926)   |
  1.67- 1.43  |        20    |    0.944 ( 0.179)   |    0.679 ( 0.120)   |    3.360 ( 1.137)   |
  1.43- 1.33  |        20    |    1.024 ( 0.196)   |    0.689 ( 0.141)   |    3.240 ( 0.715)   |
  1.33- 1.20  |        20    |    0.909 ( 0.200)   |    0.687 ( 0.117)   |    3.063 ( 1.083)   |
  1.20- 1.10  |        20    |    0.975 ( 0.214)   |    0.705 ( 0.111)   |    3.018 ( 1.010)   |
  1.10- 1.04  |        20    |    0.943 ( 0.271)   |    0.603 ( 0.078)   |    2.639 ( 0.960)   |
  1.04- 0.91  |        20    |    0.887 ( 0.182)   |    0.622 ( 0.099)   |    2.830 ( 0.972)   |
  0.90- 0.74  |        17    |    0.901 ( 0.166)   |    0.580 ( 0.076)   |    2.946 ( 0.714)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       197    |    0.926 ( 0.207)   |    0.677 ( 0.118)   |    3.179 ( 0.979)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%)
   UB - matrix:
       0.095587    0.057277   -0.043792   (  0.000026    0.000031    0.000015 )
      -0.067142   -0.139228   -0.029753   (  0.000023    0.000028    0.000014 )
      -0.141479    0.104787   -0.015451   (  0.000025    0.000030    0.000015 )
   M - matrix:
       0.033661   -0.000002   -0.000002   (  0.000009    0.000007    0.000003 )
      -0.000002    0.033645    0.000015   (  0.000007    0.000011    0.000003 )
      -0.000002    0.000015    0.003042   (  0.000003    0.000003    0.000002 )
    unit cell:
       3.8660(7)  3.8669(7) 12.861(3)        
      90.085(16) 89.987(16) 89.996(15) 
      V = 192.27(6) 
OTKP changes: 197 1 1 1 
OTKP changes: 197 1 1 1 
OTKP changes: 197 1 1 1 
OTKP changes: 197 1 1 1 
   No constraint
   UB - matrix:
       0.095617    0.057285   -0.043803   (  0.000026    0.000031    0.000015 )
      -0.067148   -0.139225   -0.029751   (  0.000023    0.000028    0.000014 )
      -0.141493    0.104787   -0.015446   (  0.000024    0.000029    0.000014 )
   M - matrix:
       0.033672   -0.000001   -0.000005   (  0.000009    0.000007    0.000003 )
      -0.000001    0.033646    0.000014   (  0.000007    0.000010    0.000003 )
      -0.000005    0.000014    0.003042   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095617    0.057285   -0.043803   (  0.000026    0.000031    0.000015 )
      -0.067148   -0.139225   -0.029751   (  0.000023    0.000028    0.000014 )
      -0.141493    0.104787   -0.015446   (  0.000024    0.000029    0.000014 )
   M - matrix:
       0.033655    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033655    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000001 )
UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%)
    unit cell:
       3.8654(7)  3.8669(7) 12.859(3)        
      90.081(16) 89.972(16) 89.999(15) 
      V = 192.21(6) 
    unit cell:
       3.8662(2)  3.8662(2) 12.859(3)       
      90.0       90.0       90.0      
      V = 192.21(5) 

*** 3D peak analysis started - run 2 (2nd cycle) ***
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 684 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095617    0.057285   -0.043803   (  0.000026    0.000031    0.000015 )
      -0.067148   -0.139225   -0.029751   (  0.000023    0.000028    0.000014 )
      -0.141493    0.104787   -0.015446   (  0.000024    0.000029    0.000014 )
   M - matrix:
       0.033672   -0.000001   -0.000005   (  0.000009    0.000007    0.000003 )
      -0.000001    0.033646    0.000014   (  0.000007    0.000010    0.000003 )
      -0.000005    0.000014    0.003042   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095617    0.057285   -0.043803   (  0.000026    0.000031    0.000015 )
      -0.067148   -0.139225   -0.029751   (  0.000023    0.000028    0.000014 )
      -0.141493    0.104787   -0.015446   (  0.000024    0.000029    0.000014 )
   M - matrix:
       0.033655    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033655    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000001 )
UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%)
    unit cell:
       3.8654(7)  3.8669(7) 12.859(3)        
      90.081(16) 89.972(16) 89.999(15) 
      V = 192.21(6) 
    unit cell:
       3.8662(2)  3.8662(2) 12.859(3)       
      90.0       90.0       90.0      
      V = 192.21(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095617    0.057285   -0.043803   (  0.000026    0.000031    0.000015 )
      -0.067148   -0.139225   -0.029751   (  0.000023    0.000028    0.000014 )
      -0.141493    0.104787   -0.015446   (  0.000024    0.000029    0.000014 )
   M - matrix:
       0.033672   -0.000001   -0.000005   (  0.000009    0.000007    0.000003 )
      -0.000001    0.033646    0.000014   (  0.000007    0.000010    0.000003 )
      -0.000005    0.000014    0.003042   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095617    0.057285   -0.043803   (  0.000026    0.000031    0.000015 )
      -0.067148   -0.139225   -0.029751   (  0.000023    0.000028    0.000014 )
      -0.141493    0.104787   -0.015446   (  0.000024    0.000029    0.000014 )
   M - matrix:
       0.033655    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033655    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000001 )
UB fit with 197 obs out of 197 (total:197,skipped:0) (100.00%)
    unit cell:
       3.8654(7)  3.8669(7) 12.859(3)        
      90.081(16) 89.972(16) 89.999(15) 
      V = 192.21(6) 
    unit cell:
       3.8662(2)  3.8662(2) 12.859(3)       
      90.0       90.0       90.0      
      V = 192.21(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=80, end=104,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_80.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_80.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_80.rpb
80 of 268 peaks identified as outliers and rejected
188 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
188 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2.tabbin file
188 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.6  |        37    |    1.154 ( 0.383)   |    0.800 ( 0.078)   |    3.452 ( 0.843)   |
 12.8-18.4  |        37    |    1.439 ( 0.634)   |    0.802 ( 0.092)   |    3.336 ( 1.013)   |
 18.4-23.3  |        37    |    1.239 ( 0.574)   |    0.772 ( 0.097)   |    3.243 ( 0.929)   |
 23.4-26.0  |        37    |    1.261 ( 0.572)   |    0.713 ( 0.095)   |    3.034 ( 1.025)   |
 26.1-29.6  |        37    |    1.201 ( 0.459)   |    0.681 ( 0.090)   |    2.923 ( 0.789)   |
 29.6-32.9  |        37    |    1.171 ( 0.465)   |    0.656 ( 0.096)   |    2.860 ( 0.925)   |
 33.0-35.8  |        37    |    1.213 ( 0.568)   |    0.651 ( 0.132)   |    2.833 ( 1.141)   |
 35.8-38.4  |        37    |    1.142 ( 0.450)   |    0.595 ( 0.089)   |    2.196 ( 0.997)   |
 38.5-42.3  |        37    |    1.269 ( 0.542)   |    0.603 ( 0.097)   |    2.762 ( 0.976)   |
 42.6-49.1  |        37    |    1.244 ( 0.478)   |    0.530 ( 0.089)   |    2.510 ( 0.804)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.1  |       370    |    1.233 ( 0.524)   |    0.680 ( 0.130)   |    2.915 ( 1.016)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0025 b=1.13
 e2 dimension: a=-0.0125 b=1.41
 e3 dimension: a=-0.0079 b=1.30

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3978 lp-corr:      2986
Maximum peak integral for reflections I/sig<=    100 - raw:    443162 lp-corr:    193662
Maximum peak integral for reflections I/sig<=  10000 - raw:    800169 lp-corr:    302675
PROFFITPEAK - Finished at Mon May 08 20:04:29 2017
PROFFITMAIN - Started at Mon May 08 20:04:29 2017
OTKP changes: 369 2 2 2 
OTKP changes: 369 2 2 2 
OTKP changes: 369 2 2 2 
   No constraint
   UB - matrix:
       0.095275    0.057284   -0.043850   (  0.000026    0.000032    0.000012 )
      -0.067244   -0.139210   -0.029683   (  0.000020    0.000025    0.000010 )
      -0.141601    0.104796   -0.015409   (  0.000018    0.000022    0.000009 )
   M - matrix:
       0.033650   -0.000020    0.000000   (  0.000008    0.000006    0.000002 )
      -0.000020    0.033643    0.000005   (  0.000006    0.000009    0.000002 )
       0.000000    0.000005    0.003041   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095275    0.057284   -0.043850   (  0.000026    0.000032    0.000012 )
      -0.067244   -0.139210   -0.029683   (  0.000020    0.000025    0.000010 )
      -0.141601    0.104796   -0.015409   (  0.000018    0.000022    0.000009 )
   M - matrix:
       0.033634    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033634    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000001 )
UB fit with 369 obs out of 370 (total:370,skipped:0) (99.73%)
    unit cell:
       3.8667(5)  3.8671(5) 12.862(2)        
      90.031(13) 90.001(13) 89.965(11) 
      V = 192.32(5) 
    unit cell:
       3.86781(13)  3.86781(13) 12.8554(13)       
      90.0         90.0         90.0        
      V = 192.32(2) 
Run 1 has been already processed

*** 3D integration started - run 2 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
UB fit with 188 obs out of 188 (total:188,skipped:0) (100.00%)
   UB - matrix:
       0.095508    0.057326   -0.043809   (  0.000023    0.000028    0.000014 )
      -0.067236   -0.139194   -0.029751   (  0.000021    0.000025    0.000013 )
      -0.141561    0.104832   -0.015403   (  0.000023    0.000027    0.000014 )
   M - matrix:
       0.033682   -0.000006   -0.000003   (  0.000008    0.000006    0.000003 )
      -0.000006    0.033651    0.000015   (  0.000006    0.000009    0.000003 )
      -0.000003    0.000015    0.003042   (  0.000003    0.000003    0.000002 )
    unit cell:
       3.8648(7)  3.8666(6) 12.861(3)        
      90.085(15) 89.981(15) 89.989(14) 
      V = 192.20(6) 
OTKP changes: 188 1 1 1 
OTKP changes: 188 1 1 1 
OTKP changes: 188 1 1 1 
OTKP changes: 188 1 1 1 
OTKP changes: 188 1 1 1 
OTKP changes: 188 1 1 1 
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
HKL list info: 752 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095508    0.057326   -0.043809   (  0.000023    0.000028    0.000014 )
      -0.067236   -0.139194   -0.029751   (  0.000021    0.000025    0.000013 )
      -0.141561    0.104832   -0.015403   (  0.000023    0.000027    0.000014 )
   M - matrix:
       0.033682   -0.000006   -0.000003   (  0.000008    0.000006    0.000003 )
      -0.000006    0.033651    0.000015   (  0.000006    0.000009    0.000003 )
      -0.000003    0.000015    0.003042   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095508    0.057326   -0.043809   (  0.000023    0.000028    0.000014 )
      -0.067236   -0.139194   -0.029751   (  0.000021    0.000025    0.000013 )
      -0.141561    0.104832   -0.015403   (  0.000023    0.000027    0.000014 )
   M - matrix:
       0.033660    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033660    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000002 )
UB fit with 188 obs out of 188 (total:188,skipped:0) (100.00%)
    unit cell:
       3.8648(7)  3.8666(6) 12.861(3)        
      90.085(15) 89.981(15) 89.989(14) 
      V = 192.20(6) 
    unit cell:
       3.8659(2)  3.8659(2) 12.860(3)       
      90.0       90.0       90.0      
      V = 192.20(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095470    0.057308   -0.043793   (  0.000023    0.000028    0.000014 )
      -0.067222   -0.139148   -0.029734   (  0.000021    0.000025    0.000013 )
      -0.141520    0.104798   -0.015391   (  0.000023    0.000027    0.000014 )
   M - matrix:
       0.033661   -0.000006   -0.000004   (  0.000008    0.000006    0.000003 )
      -0.000006    0.033629    0.000015   (  0.000006    0.000010    0.000003 )
      -0.000004    0.000015    0.003039   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095470    0.057308   -0.043793   (  0.000023    0.000028    0.000014 )
      -0.067222   -0.139148   -0.029734   (  0.000021    0.000025    0.000013 )
      -0.141520    0.104798   -0.015391   (  0.000023    0.000027    0.000014 )
   M - matrix:
       0.033640    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033640    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000001 )
UB fit with 188 obs out of 188 (total:188,skipped:0) (100.00%)
    unit cell:
       3.8660(7)  3.8679(6) 12.867(3)        
      90.084(15) 89.977(15) 89.990(14) 
      V = 192.41(6) 
    unit cell:
       3.8673(2)  3.8673(2) 12.865(3)       
      90.0       90.0       90.0      
      V = 192.41(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 2) *******
   No constraint
   UB - matrix:
       0.095470    0.057308   -0.043793   (  0.000023    0.000028    0.000014 )
      -0.067222   -0.139148   -0.029734   (  0.000021    0.000025    0.000013 )
      -0.141520    0.104798   -0.015391   (  0.000023    0.000027    0.000014 )
   M - matrix:
       0.033661   -0.000006   -0.000004   (  0.000008    0.000006    0.000003 )
      -0.000006    0.033629    0.000015   (  0.000006    0.000010    0.000003 )
      -0.000004    0.000015    0.003039   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095470    0.057308   -0.043793   (  0.000023    0.000028    0.000014 )
      -0.067222   -0.139148   -0.029734   (  0.000021    0.000025    0.000013 )
      -0.141520    0.104798   -0.015391   (  0.000023    0.000027    0.000014 )
   M - matrix:
       0.033640    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033640    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000001 )
UB fit with 188 obs out of 188 (total:188,skipped:0) (100.00%)
    unit cell:
       3.8660(7)  3.8679(6) 12.867(3)        
      90.084(15) 89.977(15) 89.990(14) 
      V = 192.41(6) 
    unit cell:
       3.8673(2)  3.8673(2) 12.865(3)       
      90.0       90.0       90.0      
      V = 192.41(5) 
*** End best per run unit cell (run 2) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=     57.06 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=80, end=104,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_80.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_2_80.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_2_80.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095302    0.057325   -0.043897   (  0.000025    0.000031    0.000012 )
      -0.067306   -0.139328   -0.029723   (  0.000023    0.000028    0.000011 )
      -0.141713    0.104844   -0.015436   (  0.000020    0.000025    0.000010 )
   M - matrix:
       0.033695   -0.000017    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000017    0.033691    0.000006   (  0.000006    0.000010    0.000003 )
       0.000005    0.000006    0.003049   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095302    0.057325   -0.043897   (  0.000025    0.000031    0.000012 )
      -0.067306   -0.139328   -0.029723   (  0.000023    0.000028    0.000011 )
      -0.141713    0.104844   -0.015436   (  0.000020    0.000025    0.000010 )
   M - matrix:
       0.033671    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033671    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003054   (  0.000000    0.000000    0.000001 )
UB fit with 369 obs out of 370 (total:370,skipped:0) (99.73%)
    unit cell:
       3.8641(6)  3.8643(6) 12.846(2)        
      90.036(14) 90.026(13) 89.971(12) 
      V = 191.82(5) 
    unit cell:
       3.8657(2)  3.8657(2) 12.836(2)       
      90.0       90.0       90.0      
      V = 191.82(4) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 3 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
1145 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:04:35 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2317.0000 max=16208.0000
PROFFIT INFO: num of signal pixels: min=295 max=2117
PROFFIT INFO: Inet: min=-7618.2246 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)       99     214     304     370     429     562     765     962    1082    1137    1144
Percent      8.7    18.7    26.6    32.3    37.5    49.1    66.9    84.1    94.6    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1145    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1145    100.00%
Overall                   0.02% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    411948           114       1048478.18          70.56     100.00
    411756-    190602           114        279923.24          36.78     100.00
    184189-    103267           114        134078.33          23.04     100.00
    102685-     58997           114         79447.43          15.47     100.00
     58912-     33513           114         44309.12          10.21     100.00
     33185-     18457           114         25331.94           7.03      98.25
     18440-      9535           114         13633.30           3.88      54.39
      9520-      4531           114          6860.00           2.22      22.81
      4492-       673           114          2656.17           0.92       3.51
       659-     -7618           118         -1929.74          -0.52       0.00
------------------------------------------------------------------------------------
   4926351-     -7618          1144        162701.14          16.90      67.66
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           114        543192.15          46.19       85.09
      1.87-      1.60           114        194888.12          24.10       84.21
      1.60-      1.34           114        290929.71          25.12       85.09
      1.34-      1.21           114        107708.36          15.08       69.30
      1.21-      1.10           114        178005.16          21.72       84.21
      1.10-      1.03           114        113011.63          14.08       83.33
      1.03-      0.93           114         63852.97           7.88       60.53
      0.93-      0.88           114         50615.95           6.42       50.88
      0.87-      0.82           114         64974.42           5.92       42.11
      0.82-      0.73           118         24675.96           2.94       33.05
------------------------------------------------------------------------------------
      6.41-      0.73          1144        162701.14          16.90       67.66
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:04:35 2017
Sorting 1144 observations
102 unique observations with >     7.00 F2/sig(F2)
1144 observations in 2 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
Total number of frames 209
Maximum number of 102 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1144 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      33      71
Total number of frames 71
Number of detector regions 16
Observations within the detector region: min=33 (region #1), max=112 (region #11), average=71.5
617 observations >     7.00 F2/sig(F2)
617 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
Total number of frames 70
Observations within the detector region: min=16 (region #15), max=57 (region #9), average=38.6
Removing 'redundancy=1' reflections
Average redundancy: 5.4 (Out of 617 removed 21 = 596, unique = 110)
596 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
Total number of frames 70
Observations within the detector region: min=16 (region #15), max=54 (region #9), average=37.3
110 unique data precomputed (should be 110)
110 unique data with 596 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 5.4 (Out of 596 removed 0 = 596, unique = 110)
110 unique data precomputed (should be 110)
110 unique data with 596 observations
RMS deviation of equivalent data = 0.22303
Rint = 0.16304
3 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15549,  wR=   0.23882
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13904,  wR=   0.21064,  Acormin=0.623,  Acormax=1.216, Acor_av=0.846
 F test:    Probability=0.990, F=     1.238
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13167,  wR=   0.20527,  Acormin=0.546,  Acormax=1.120, Acor_av=0.804
 F test:    Probability=0.868, F=     1.108
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.11433,  wR=   0.18764,  Acormin=0.327,  Acormax=1.304, Acor_av=0.612
 F test:    Probability=1.000, F=     1.451
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.11026,  wR=   0.18079,  Acormin=0.328,  Acormax=1.217, Acor_av=0.612
 F test:    Probability=1.000, F=     1.550
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.10262,  wR=   0.17928,  Acormin=0.230,  Acormax=1.119, Acor_av=0.501
 F test:    Probability=1.000, F=     1.763
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.10163,  wR=   0.17120,  Acormin=0.320,  Acormax=1.374, Acor_av=0.595
 F test:    Probability=1.000, F=     1.785
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.09356,  wR=   0.16238,  Acormin=0.329,  Acormax=1.295, Acor_av=0.595
 F test:    Probability=1.000, F=     2.093
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.08443,  wR=   0.15523,  Acormin=0.260,  Acormax=1.016, Acor_av=0.511
 F test:    Probability=1.000, F=     2.531
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.07817,  wR=   0.14424,  Acormin=0.209,  Acormax=1.064, Acor_av=0.505
 F test:    Probability=1.000, F=     2.879
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.08850,  wR=   0.15127,  Acormin=0.305,  Acormax=1.477, Acor_av=0.574
 F test:    Probability=1.000, F=     2.267
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.08123,  wR=   0.14333,  Acormin=0.302,  Acormax=1.221, Acor_av=0.554
 F test:    Probability=1.000, F=     2.672
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.07738,  wR=   0.14155,  Acormin=0.276,  Acormax=1.012, Acor_av=0.515
 F test:    Probability=1.000, F=     2.897
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.07290,  wR=   0.13132,  Acormin=0.158,  Acormax=1.329, Acor_av=0.542
 F test:    Probability=1.000, F=     3.181
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.07038,  wR=   0.12164,  Acormin=0.165,  Acormax=1.513, Acor_av=0.572
 F test:    Probability=1.000, F=     3.291

Final absorption model (ne=2, no=0):
   Rint=   0.13904, Acormin=0.623, Acormax=1.216, Acor_av=0.846

Combined refinement in use
Rint:    0.17317
There are 70 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00819
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 98 pars with 4851 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22303
Using Levenberg-Marquardt:    0.00010
New wR=   0.14255
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16304 with corrections    0.09830
Rint for all data:        0.17317 with corrections    0.11058
2 observations identified as outliers and rejected
Cycle 2
wR=   0.13680
Using Levenberg-Marquardt:    0.00001
New wR=   0.13550
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15821 with corrections    0.09303
Rint for all data:        0.17317 with corrections    0.10924
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13550
Using Levenberg-Marquardt:    0.00000
New wR=   0.13422
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15821 with corrections    0.09281
Rint for all data:        0.17317 with corrections    0.10933
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13422
Using Levenberg-Marquardt:    0.00000
New wR=   0.13615
Using Levenberg-Marquardt:    0.00000
New wR=   0.13615
Using Levenberg-Marquardt:    0.00001
New wR=   0.13615
Using Levenberg-Marquardt:    0.00010
New wR=   0.13614
Using Levenberg-Marquardt:    0.00100
New wR=   0.13600
Using Levenberg-Marquardt:    0.01000
New wR=   0.13541
Using Levenberg-Marquardt:    0.10000
New wR=   0.13468
Using Levenberg-Marquardt:    1.00000
New wR=   0.13434
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15821 with corrections    0.09275
Rint for all data:        0.17317 with corrections    0.10929
Final wR=   0.13434
Final frame scales: Min=  0.6140 Max=  1.5443
Final detector scales: Min=  0.8862 Max=  1.1027
Final absorption correction factors: Amin=  0.7036 Amax=  1.3839
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-11630.8789 max=3771808.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=546.2220 max=27221.4238

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/2 frame:2/110
1144 reflections read from tmp file
211 reflections are rejected (164 as outliers, 47 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     41     51     57     21     15      8      9      8      7

Initial Chi^2=   1.95376
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.96902
Current error model SIG(F2)^2 = 211.27*I_RAW +  74.66*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99479
Current error model SIG(F2)^2 = 192.86*I_RAW +  88.65*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99869
Current error model SIG(F2)^2 = 188.20*I_RAW +  93.57*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99965
Current error model SIG(F2)^2 = 186.89*I_RAW +  95.04*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99990
Current error model SIG(F2)^2 = 186.53*I_RAW +  95.46*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99990
Final error model SIG(F2)^2 = 186.53*I_RAW +  95.46*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3771809-    394885           114        970310.83          33.83     100.00
    393808-    186803           114        271717.78          17.85     100.00
    186726-    103202           114        129980.39          11.46     100.00
    103073-     57496           114         78583.43           8.17     100.00
     57185-     32196           114         43857.99           5.65      99.12
     31933-     18732           114         25066.98           4.43      83.33
     18675-      9230           114         13786.75           2.74      30.70
      9056-      4592           114          6701.03           1.84       5.26
      4531-       631           114          2699.52           1.00       0.88
       613-    -11631           118         -2118.91          -0.58       0.00
------------------------------------------------------------------------------------
   3771809-    -11631          1144        153512.50           8.61      61.71
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           114        493697.09          22.52       85.09
      1.87-      1.60           114        186102.51          12.03       72.81
      1.60-      1.34           114        280128.23          12.56       80.70
      1.34-      1.21           114        100503.36           7.66       64.04
      1.21-      1.10           114        167248.79          10.91       78.95
      1.10-      1.03           114        111171.87           7.30       73.68
      1.03-      0.93           114         63341.79           4.34       57.02
      0.93-      0.88           114         49565.50           3.63       47.37
      0.87-      0.82           114         62405.87           3.43       33.33
      0.82-      0.73           118         25453.35           1.91       25.42
------------------------------------------------------------------------------------
      6.41-      0.73          1144        153512.50           8.61       61.71
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           114        493697.09          22.52       85.09
      6.41-      1.60           228        339899.80          17.28       78.95
      6.41-      1.34           342        319975.94          15.70       79.53
      6.41-      1.21           456        265107.80          13.69       75.66
      6.41-      1.10           570        245535.99          13.14       76.32
      6.41-      1.03           684        223141.97          12.16       75.88
      6.41-      0.93           798        200313.38          11.05       73.18
      6.41-      0.88           912        181469.89          10.12       69.96
      6.41-      0.82          1026        168240.56           9.38       65.89
      6.41-      0.73          1144        153512.50           8.61       61.71
------------------------------------------------------------------------------------
      6.41-      0.73          1144        153512.50           8.61       61.71
 
Scale applied to data: s=0.265 (maximum obs:3771808.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.109; Rsigma      0.063:  data 1144  -> merged 265
With outlier rejection...
Rint      0.082; Rsigma      0.062:  data 1095  -> merged 265
Rejected total: 49, method kkm 46, method Blessing 3

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.836), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727091, 6.418071


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    1.87       20       21     5.75    95.24      115
   1.85 -    1.43       21       21     8.05   100.00      169
   1.43 -    1.23       21       21     6.14   100.00      129
   1.23 -    1.14       21       21     5.33   100.00      112
   1.12 -    1.04       21       21     5.24   100.00      110
   1.04 -    0.96       21       21     3.95   100.00       83
   0.96 -    0.92       21       21     3.62   100.00       76
   0.92 -    0.88       21       21     3.43   100.00       72
   0.88 -    0.85       21       21     3.05   100.00       64
   0.84 -    0.80       29       29     3.07   100.00       89
 ---------------------------------------------------------------
  12.87 -    0.80      217      218     4.70    99.54     1019
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:04:36 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864084   3.864342  12.846247  90.0364  90.0264  89.9711 

    1095 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.50


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    541    544    551    543    818    737    737   1095


N (int>3sigma) =      0    329    334    367    295    515    441    441    668


Mean intensity =    0.0   39.6   37.3   29.3   14.2   35.4   42.9   42.5   40.5


Mean int/sigma =    0.0    8.7    8.5    7.9    4.9    8.3    8.6    8.5    8.5

Lattice type: P chosen          Volume:       191.82

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.864   12.846   89.96   89.97   89.97 

Niggli form:     a.a =    14.931      b.b =    14.933      c.c =   165.026
                 b.c =     0.032      a.c =     0.023      a.b =     0.008 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.040    TETRAGONAL P-lattice R(int) = 0.082 [   830] Vol =    191.8
Cell:    3.864   3.864  12.846   89.96   89.97   89.97    Volume:       191.82
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.042  ORTHORHOMBIC C-lattice R(int) = 0.080 [   787] Vol =    383.6
Cell:    5.466   5.463  12.846   89.99   89.96   90.00    Volume:       383.64
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.040  ORTHORHOMBIC P-lattice R(int) = 0.082 [   796] Vol =    191.8
Cell:    3.864   3.864  12.846   89.96   89.97   89.97    Volume:       191.82
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.009    MONOCLINIC C-lattice R(int) = 0.075 [   587] Vol =    191.8
Cell:    5.466   5.463  12.846   89.99   90.04   90.00    Volume:       383.64
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.017    MONOCLINIC C-lattice R(int) = 0.075 [   587] Vol =    191.8
Cell:    5.466   5.463  12.846   90.01   90.04   90.00    Volume:       383.64
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.032    MONOCLINIC P-lattice R(int) = 0.076 [   616] Vol =    191.8
Cell:    3.864   3.864  12.846   90.04   90.03   89.97    Volume:       191.82
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.039    MONOCLINIC P-lattice R(int) = 0.073 [   657] Vol =    191.8
Cell:    3.864  12.846   3.864   89.96   90.03   90.03    Volume:       191.82
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.024    MONOCLINIC P-lattice R(int) = 0.075 [   636] Vol =    191.8
Cell:    3.864   3.864  12.846   90.03   90.04   89.97    Volume:       191.82
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.060 [   373] Vol =    191.8
Cell:    3.864   3.864  12.846   89.96   89.97   89.97    Volume:       191.82
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    541    544    551    543    818    737    737   1095


N (int>3sigma) =      0    329    334    367    295    515    441    441    668


Mean intensity =    0.0   39.6   37.3   29.3   14.2   35.4   42.5   42.9   40.5


Mean int/sigma =    0.0    8.7    8.5    7.9    4.9    8.3    8.5    8.6    8.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.090 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    32     8   167   154   157   118
 N I>3s    5     8     0     0   117    97    96    63
 <I>    69.0  55.7  -0.2   0.2  38.8  45.8  17.7  25.1
 <I/s>  11.8  12.5  -0.1   0.3  10.7  11.2   6.2   6.1


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.081      807
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.085      867

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864084   3.864342  12.846247  89.9636  89.9736  89.9711
ZERR    1.00   0.000579   0.000601   0.002325   0.0136   0.0133   0.0124
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3608622-  310174      147      133       26    5.1    865958.72    32.02    0.051    0.054
   309713-  120372      139      133       26    5.1    204571.58    14.47    0.135    0.152
   120358-   79710      120      116       26    4.5    102050.38     9.76    0.114    0.133
    78852-   41470      113      107       26    4.1     56523.62     6.68    0.142    0.164
    40836-   26348      104       96       26    3.7     33576.70     4.66    0.158    0.153
    26183-   16892      110      107       26    4.1     20224.25     3.63    0.263    0.288
    16548-    7813      102      101       26    3.9     11391.51     2.57    0.292    0.356
     7591-    4260      103      101       26    3.9      5490.33     1.59    0.336    0.431
     4071-     825       96       93       26    3.6      1856.06     0.53    0.745    1.070
      755-   -5954      110      108       31    3.5      -955.91    -0.24    0.894    1.935
------------------------------------------------------------------------------------------
  3608622-   -5954     1144     1095      265    4.1    152902.47     8.50    0.082    0.094
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      166      159       26             6.1    403990.63    19.42    0.043    0.050     0.028
1.71-1.33      199      196       26             7.5    233634.55    11.98    0.067    0.074     0.047
1.30-1.16      150      145       26             5.6     91836.87     7.16    0.146    0.171     0.087
1.15-1.04      148      135       26             5.2    146257.31     8.92    0.114    0.118     0.076
1.04-0.96      109      103       26             4.0     82064.18     5.55    0.135    0.113     0.112
0.94-0.90      101       96       27             3.6     53795.00     3.89    0.196    0.200     0.155
0.89-0.86       91       84       26             3.2     69833.62     3.73    0.084    0.072     0.130
0.86-0.81       82       79       26             3.0     34830.44     2.54    0.196    0.193     0.223
0.81-0.77       60       60       26             2.3     16643.79     1.45    0.261    0.255     0.352
0.77-0.73       38       38       30             1.3     29132.92     2.19    0.192    0.211     0.272
------------------------------------------------------------------------------------------------------
 inf-0.73     1144     1095      265             4.1    152902.47     8.50    0.082    0.094     0.062
 inf-0.80     1068     1019      217             4.7    162646.57     8.99    0.081    0.093     0.060
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      159       27       26   96.3      6.1    403990.63    51.89    0.043    0.010
1.71-1.33      196       26       26  100.0      7.5    233634.55    33.06    0.067    0.017
1.30-1.16      145       26       26  100.0      5.6     91836.87    16.79    0.146    0.040
1.15-1.04      135       26       26  100.0      5.2    146257.31    20.46    0.114    0.035
1.04-0.96      103       26       26  100.0      4.0     82064.18    11.24    0.135    0.056
0.94-0.90       96       27       27  100.0      3.6     53795.00     7.81    0.196    0.089
0.89-0.86       84       26       26  100.0      3.2     69833.62     6.37    0.084    0.069
0.86-0.81       79       26       26  100.0      3.0     34830.44     4.60    0.196    0.136
0.81-0.77       60       33       26   78.8      2.3     16643.79     2.16    0.261    0.207
0.77-0.73       38       47       30   63.8      1.3     29132.92     2.56    0.192    0.214
--------------------------------------------------------------------------------------------
 inf-0.73     1095      290      265   91.4      4.1    152902.47    20.97    0.082    0.037
 inf-0.80     1019      218      217   99.5      4.7    162646.57    22.34    0.081    0.034
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095302    0.057325   -0.043897   (  0.000025    0.000031    0.000012 )
      -0.067306   -0.139328   -0.029723   (  0.000023    0.000028    0.000011 )
      -0.141713    0.104844   -0.015436   (  0.000020    0.000025    0.000010 )
   M - matrix:
       0.033695   -0.000017    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000017    0.033691    0.000006   (  0.000006    0.000010    0.000003 )
       0.000005    0.000006    0.003049   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095302    0.057325   -0.043897   (  0.000025    0.000031    0.000012 )
      -0.067306   -0.139328   -0.029723   (  0.000023    0.000028    0.000011 )
      -0.141713    0.104844   -0.015436   (  0.000020    0.000025    0.000010 )
   M - matrix:
       0.033671    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033671    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003054   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8641(6)  3.8643(6) 12.846(2)        
      90.036(14) 90.026(13) 89.971(12) 
      V = 191.82(5) 
    unit cell:
       3.8657(2)  3.8657(2) 12.836(2)       
      90.0       90.0       90.0      
      V = 191.82(4) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2317.0000 max=16208.0000
PROFFIT INFO: num of signal pixels: min=295 max=2117
PROFFIT INFO: Inet: min=-7618.2246 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      198     428     608     740     858    1124    1530    1924    2164    2274    2288
Percent      8.7    18.7    26.6    32.3    37.5    49.1    66.9    84.1    94.6    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1145    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1145    100.00%
Overall                   0.02% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    411948           114       1048478.18          70.56     100.00
    411756-    190602           114        279923.24          36.78     100.00
    184189-    103267           114        134078.33          23.04     100.00
    102685-     58997           114         79447.43          15.47     100.00
     58912-     33513           114         44309.12          10.21     100.00
     33185-     18457           114         25331.94           7.03      98.25
     18440-      9535           114         13633.30           3.88      54.39
      9520-      4531           114          6860.00           2.22      22.81
      4492-       673           114          2656.17           0.92       3.51
       659-     -7618           118         -1929.74          -0.52       0.00
------------------------------------------------------------------------------------
   4926351-     -7618          1144        162701.14          16.90      67.66
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           114        543192.15          46.19       85.09
      1.87-      1.60           114        194888.12          24.10       84.21
      1.60-      1.34           114        290929.71          25.12       85.09
      1.34-      1.21           114        107708.36          15.08       69.30
      1.21-      1.10           114        178005.16          21.72       84.21
      1.10-      1.03           114        113011.63          14.08       83.33
      1.03-      0.93           114         63852.97           7.88       60.53
      0.93-      0.88           114         50615.95           6.42       50.88
      0.87-      0.82           114         64974.42           5.92       42.11
      0.82-      0.73           118         24675.96           2.94       33.05
------------------------------------------------------------------------------------
      6.41-      0.73          1144        162701.14          16.90       67.66
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:04:36 2017
Sorting 1144 observations
77 unique observations with >     7.00 F2/sig(F2)
1144 observations in 2 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
Total number of frames 209
Maximum number of 77 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1144 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      33      71
Total number of frames 71
Number of detector regions 16
Observations within the detector region: min=33 (region #1), max=112 (region #11), average=71.5
617 observations >     7.00 F2/sig(F2)
617 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
Total number of frames 70
Observations within the detector region: min=16 (region #15), max=57 (region #9), average=38.6
Removing 'redundancy=1' reflections
Average redundancy: 6.9 (Out of 617 removed 13 = 604, unique = 87)
604 observations in 2 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
Total number of frames 70
Observations within the detector region: min=16 (region #15), max=55 (region #11), average=37.8
87 unique data precomputed (should be 87)
87 unique data with 604 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 6.9 (Out of 604 removed 0 = 604, unique = 87)
87 unique data precomputed (should be 87)
87 unique data with 604 observations
RMS deviation of equivalent data = 0.22830
Rint = 0.16445
3 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15774,  wR=   0.24067
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13988,  wR=   0.21421,  Acormin=0.622,  Acormax=1.215, Acor_av=0.845
 F test:    Probability=0.995, F=     1.259
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13528,  wR=   0.20971,  Acormin=0.545,  Acormax=1.165, Acor_av=0.798
 F test:    Probability=0.754, F=     1.063
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.11681,  wR=   0.19276,  Acormin=0.323,  Acormax=1.305, Acor_av=0.608
 F test:    Probability=1.000, F=     1.409
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.11432,  wR=   0.18666,  Acormin=0.322,  Acormax=1.299, Acor_av=0.604
 F test:    Probability=1.000, F=     1.462
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.10636,  wR=   0.18606,  Acormin=0.192,  Acormax=1.127, Acor_av=0.484
 F test:    Probability=1.000, F=     1.665
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.10679,  wR=   0.17711,  Acormin=0.313,  Acormax=1.383, Acor_av=0.587
 F test:    Probability=1.000, F=     1.642
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.09936,  wR=   0.16875,  Acormin=0.323,  Acormax=1.354, Acor_av=0.582
 F test:    Probability=1.000, F=     1.885
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.08824,  wR=   0.16071,  Acormin=0.248,  Acormax=1.021, Acor_av=0.489
 F test:    Probability=1.000, F=     2.355
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.08154,  wR=   0.14829,  Acormin=0.197,  Acormax=1.012, Acor_av=0.485
 F test:    Probability=1.000, F=     2.695
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.09210,  wR=   0.15616,  Acormin=0.298,  Acormax=1.497, Acor_av=0.566
 F test:    Probability=1.000, F=     2.130
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.08599,  wR=   0.14764,  Acormin=0.267,  Acormax=1.201, Acor_av=0.541
 F test:    Probability=1.000, F=     2.428
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.08073,  wR=   0.14547,  Acormin=0.250,  Acormax=0.973, Acor_av=0.495
 F test:    Probability=1.000, F=     2.713
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.07578,  wR=   0.13416,  Acormin=0.151,  Acormax=1.292, Acor_av=0.524
 F test:    Probability=1.000, F=     3.006
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.07223,  wR=   0.12463,  Acormin=0.182,  Acormax=1.426, Acor_av=0.554
 F test:    Probability=1.000, F=     3.198

Final absorption model (ne=2, no=0):
   Rint=   0.13988, Acormin=0.622, Acormax=1.215, Acor_av=0.845

Combined refinement in use
Rint:    0.17428
There are 70 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00814
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 98 pars with 4851 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22830
Using Levenberg-Marquardt:    0.00010
New wR=   0.14558
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16445 with corrections    0.09753
Rint for all data:        0.17428 with corrections    0.10968
1 observations identified as outliers and rejected
Cycle 2
wR=   0.14262
Using Levenberg-Marquardt:    0.00001
New wR=   0.14146
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16241 with corrections    0.09711
Rint for all data:        0.17428 with corrections    0.11121
0 observations identified as outliers and rejected
Cycle 3
wR=   0.14146
Using Levenberg-Marquardt:    0.00000
New wR=   0.14010
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16241 with corrections    0.09653
Rint for all data:        0.17428 with corrections    0.11079
0 observations identified as outliers and rejected
Cycle 4
wR=   0.14010
Using Levenberg-Marquardt:    0.00000
New wR=   0.14117
Using Levenberg-Marquardt:    0.00000
New wR=   0.14117
Using Levenberg-Marquardt:    0.00001
New wR=   0.14117
Using Levenberg-Marquardt:    0.00010
New wR=   0.14116
Using Levenberg-Marquardt:    0.00100
New wR=   0.14110
Using Levenberg-Marquardt:    0.01000
New wR=   0.14075
Using Levenberg-Marquardt:    0.10000
New wR=   0.14017
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16241 with corrections    0.09708
Rint for all data:        0.17428 with corrections    0.11138
Final wR=   0.14017
Final frame scales: Min=  0.6041 Max=  1.4336
Final detector scales: Min=  0.8985 Max=  1.0926
Final absorption correction factors: Amin=  0.7426 Amax=  1.4161
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-11006.9189 max=3745320.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=525.7852 max=27265.4609

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/2 frame:2/110
1144 reflections read from tmp file
207 reflections are rejected (170 as outliers, 37 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     25     23     27     21     13     13     16     11     15

Initial Chi^2=   2.02042
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.95374
Current error model SIG(F2)^2 = 244.67*I_RAW +  66.38*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99382
Current error model SIG(F2)^2 = 220.64*I_RAW +  80.13*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99852
Current error model SIG(F2)^2 = 215.64*I_RAW +  84.77*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99962
Current error model SIG(F2)^2 = 214.33*I_RAW +  86.06*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99990
Current error model SIG(F2)^2 = 213.99*I_RAW +  86.41*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99990
Final error model SIG(F2)^2 = 213.99*I_RAW +  86.41*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3745321-    400134           114        962218.04          31.64     100.00
    394066-    184341           114        272433.66          16.58     100.00
    183540-    101951           114        129392.07          10.78     100.00
    101914-     56822           114         78376.02           7.71     100.00
     56798-     31572           114         43843.09           5.35      99.12
     31491-     18826           114         25199.49           4.21      75.44
     18800-      9353           114         13725.85           2.63      28.95
      9318-      4684           114          6711.55           1.77       4.39
      4519-       623           114          2715.21           0.97       0.00
       622-    -11007           118         -2090.77          -0.57       0.00
------------------------------------------------------------------------------------
   3745321-    -11007          1144        152709.26           8.08      60.58
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           114        489285.43          21.06       85.09
      1.87-      1.60           114        185187.86          11.28       72.81
      1.60-      1.34           114        277543.18          11.77       79.82
      1.34-      1.21           114        100574.41           7.20       63.16
      1.21-      1.10           114        167725.35          10.23       78.95
      1.10-      1.03           114        111693.49           6.86       71.93
      1.03-      0.93           114         62867.75           4.10       54.39
      0.93-      0.88           114         49138.60           3.43       46.49
      0.87-      0.82           114         62123.67           3.25       32.46
      0.82-      0.73           118         25419.21           1.81       22.03
------------------------------------------------------------------------------------
      6.41-      0.73          1144        152709.26           8.08       60.58
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           114        489285.43          21.06       85.09
      6.41-      1.60           228        337236.64          16.17       78.95
      6.41-      1.34           342        317338.82          14.70       79.24
      6.41-      1.21           456        263147.72          12.83       75.22
      6.41-      1.10           570        244063.24          12.31       75.96
      6.41-      1.03           684        222001.62          11.40       75.29
      6.41-      0.93           798        199268.21          10.36       72.31
      6.41-      0.88           912        180502.01           9.49       69.08
      6.41-      0.82          1026        167348.86           8.80       65.01
      6.41-      0.73          1144        152709.26           8.08       60.58
------------------------------------------------------------------------------------
      6.41-      0.73          1144        152709.26           8.08       60.58
 
Scale applied to data: s=0.267 (maximum obs:3745320.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.111; Rsigma      0.067:  data 1144  -> merged 202
With outlier rejection...
Rint      0.093; Rsigma      0.067:  data 1113  -> merged 202
Rejected total: 31, method kkm 29, method Blessing 2

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.836), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727091, 6.418073


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    2.14       15       16     5.53    93.75       83
   2.08 -    1.60       16       16     9.56   100.00      153
   1.54 -    1.29       16       16     8.06   100.00      129
   1.28 -    1.18       16       16     8.19   100.00      131
   1.17 -    1.07       16       16     6.44   100.00      103
   1.06 -    0.97       16       16     7.19   100.00      115
   0.97 -    0.93       16       16     5.31   100.00       85
   0.93 -    0.88       16       16     4.75   100.00       76
   0.88 -    0.84       16       16     4.88   100.00       78
   0.84 -    0.80       19       19     4.37   100.00       83
 ---------------------------------------------------------------
  12.87 -    0.80      162      163     6.40    99.39     1036
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:04:36 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864084   3.864342  12.846247  90.0364  90.0264  89.9711 

    1095 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.50


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    541    544    551    543    818    737    737   1095


N (int>3sigma) =      0    329    334    367    295    515    441    441    668


Mean intensity =    0.0   39.6   37.3   29.3   14.2   35.4   42.9   42.5   40.5


Mean int/sigma =    0.0    8.7    8.5    7.9    4.9    8.3    8.6    8.5    8.5

Lattice type: P chosen          Volume:       191.82

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.864   12.846   89.96   89.97   89.97 

Niggli form:     a.a =    14.931      b.b =    14.933      c.c =   165.026
                 b.c =     0.032      a.c =     0.023      a.b =     0.008 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.040    TETRAGONAL P-lattice R(int) = 0.082 [   830] Vol =    191.8
Cell:    3.864   3.864  12.846   89.96   89.97   89.97    Volume:       191.82
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.042  ORTHORHOMBIC C-lattice R(int) = 0.080 [   787] Vol =    383.6
Cell:    5.466   5.463  12.846   89.99   89.96   90.00    Volume:       383.64
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.040  ORTHORHOMBIC P-lattice R(int) = 0.082 [   796] Vol =    191.8
Cell:    3.864   3.864  12.846   89.96   89.97   89.97    Volume:       191.82
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.009    MONOCLINIC C-lattice R(int) = 0.075 [   587] Vol =    191.8
Cell:    5.466   5.463  12.846   89.99   90.04   90.00    Volume:       383.64
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.017    MONOCLINIC C-lattice R(int) = 0.075 [   587] Vol =    191.8
Cell:    5.466   5.463  12.846   90.01   90.04   90.00    Volume:       383.64
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.032    MONOCLINIC P-lattice R(int) = 0.076 [   616] Vol =    191.8
Cell:    3.864   3.864  12.846   90.04   90.03   89.97    Volume:       191.82
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.039    MONOCLINIC P-lattice R(int) = 0.073 [   657] Vol =    191.8
Cell:    3.864  12.846   3.864   89.96   90.03   90.03    Volume:       191.82
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.024    MONOCLINIC P-lattice R(int) = 0.075 [   636] Vol =    191.8
Cell:    3.864   3.864  12.846   90.03   90.04   89.97    Volume:       191.82
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.060 [   373] Vol =    191.8
Cell:    3.864   3.864  12.846   89.96   89.97   89.97    Volume:       191.82
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    541    544    551    543    818    737    737   1095


N (int>3sigma) =      0    329    334    367    295    515    441    441    668


Mean intensity =    0.0   39.6   37.3   29.3   14.2   35.4   42.5   42.9   40.5


Mean int/sigma =    0.0    8.7    8.5    7.9    4.9    8.3    8.5    8.6    8.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.090 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N         7    11    32     8   167   154   157   118
 N I>3s    5     8     0     0   117    97    96    63
 <I>    69.0  55.7  -0.2   0.2  38.8  45.8  17.7  25.1
 <I/s>  11.8  12.5  -0.1   0.3  10.7  11.2   6.2   6.1


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.081      807
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.085      867

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864084   3.864342  12.846247  89.9636  89.9736  89.9711
ZERR    1.00   0.000579   0.000601   0.002325   0.0136   0.0133   0.0124
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3593305-  281686      168      157       25    6.3    775567.78    28.01    0.063    0.061
   269148-  107454      177      172       25    6.9    163487.67    12.21    0.130    0.167
   107386-   52444      141      137       25    5.5     73683.66     7.24    0.169    0.190
    50415-   26624      138      133       25    5.3     36155.61     4.23    0.240    0.255
    26035-   11904      152      150       25    6.0     19191.72     3.52    0.237    0.306
    11688-    5535      115      115       25    4.6      8165.71     1.91    0.323    0.458
     5488-    1310      107      105       25    4.2      3385.88     1.00    0.511    0.770
     1231-   -4277      146      144       27    5.3      -240.24    -0.08    0.968    2.890
------------------------------------------------------------------------------------------
  3593305-   -4277     1144     1113      202    5.5    151775.49     7.99    0.093    0.103
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      179      172       25             6.9    379285.31    17.67    0.044    0.049     0.031
1.68-1.26      211      207       25             8.3    214491.75    10.21    0.073    0.074     0.051
1.26-1.07      200      192       25             7.7    135596.95     8.57    0.140    0.169     0.078
1.07-0.96      174      170       25             6.8     97174.89     6.05    0.163    0.137     0.105
0.96-0.89      130      126       25             5.0     52014.00     3.71    0.232    0.259     0.172
0.89-0.83      117      114       25             4.6     60622.12     3.13    0.122    0.117     0.148
0.82-0.77       89       88       25             3.5     24592.33     1.83    0.259    0.257     0.294
0.77-0.73       44       44       27             1.6     25138.49     1.83    0.266    0.337     0.303
------------------------------------------------------------------------------------------------------
 inf-0.73     1144     1113      202             5.5    151775.49     7.99    0.093    0.103     0.067
 inf-0.80     1068     1037      162             6.4    161272.83     8.44    0.092    0.100     0.064
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      172       26       25   96.2      6.9    379285.31    50.00    0.044    0.011
1.68-1.26      207       25       25  100.0      8.3    214491.75    34.11    0.073    0.018
1.26-1.07      192       25       25  100.0      7.7    135596.95    25.04    0.140    0.031
1.07-0.96      170       25       25  100.0      6.8     97174.89    17.42    0.163    0.044
0.96-0.89      126       25       25  100.0      5.0     52014.00     9.01    0.232    0.083
0.89-0.83      114       25       25  100.0      4.6     60622.12     6.60    0.122    0.072
0.82-0.77       88       27       25   92.6      3.5     24592.33     3.63    0.259    0.156
0.77-0.73       44       32       27   84.4      1.6     25138.49     2.48    0.266    0.281
--------------------------------------------------------------------------------------------
 inf-0.73     1113      210      202   96.2      5.5    151775.49    23.13    0.093    0.033
 inf-0.80     1037      163      162   99.4      6.4    161272.83    24.62    0.092    0.029
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:06:09 2017)
ID: 2156; threads 26; handles 892; mem 412504.00 (811488.00)kB; time: 2d 21h 30m 52s

MEMORY INFO: Memory PF:980.0, Ph:990.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.7,peak PF: 507.8, WS: 226.4, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:06:09 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000025    0.000031    0.000012 )
      -0.061217   -0.141574   -0.029603   (  0.000023    0.000028    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000020    0.000025    0.000010 )
      3.86872 (    0.00057 )     3.86925 (    0.00061 )    12.88557 (    0.00233 )
     89.93104 (    0.01369 )    89.70881 (    0.01328 )    89.99474 (    0.01240 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
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DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:06:09 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000025    0.000031    0.000012 )
      -0.061217   -0.141574   -0.029603   (  0.000023    0.000028    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000020    0.000025    0.000010 )
   M - matrix:
       0.033695   -0.000017    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000017    0.033691    0.000006   (  0.000006    0.000010    0.000003 )
       0.000005    0.000006    0.003049   (  0.000002    0.000003    0.000001 )
    unit cell:
       3.8687(6)  3.8692(6) 12.886(2)        
      89.931(14) 89.709(13) 89.995(12) 
      V = 192.88(5) 
    unit cell:
       3.8657(2)  3.8657(2) 12.836(2)       
      90.0       90.0       90.0      
      V = 191.82(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
PROFFITPEAK info: 47 peaks in the peak location table
UB fit with 23 obs out of 24 (total:24,skipped:0) (95.83%)
   UB - matrix:
       0.095778    0.058516   -0.043638   (  0.000402    0.000698    0.000069 )
      -0.067119   -0.137400   -0.030024   (  0.000401    0.000696    0.000068 )
      -0.140177    0.103996   -0.015117   (  0.000593    0.001029    0.000101 )
   M - matrix:
       0.033328    0.000249   -0.000045   (  0.000191    0.000187    0.000028 )
       0.000249    0.033118   -0.000000   (  0.000187    0.000298    0.000043 )
      -0.000045   -0.000000    0.003034   (  0.000028    0.000043    0.000008 )
    unit cell:
       3.885(13)  3.898(13) 12.88(3)       
      90.0(2)    89.7(2)    90.4(3)  
      V = 195(1) 
UB fit with 23 obs out of 24 (total:24,skipped:0) (95.83%)
   UB - matrix:
       0.095778    0.058516   -0.043638   (  0.000402    0.000698    0.000069 )
      -0.067119   -0.137400   -0.030024   (  0.000401    0.000696    0.000068 )
      -0.140177    0.103996   -0.015117   (  0.000593    0.001029    0.000101 )
   M - matrix:
       0.033328    0.000249   -0.000045   (  0.000191    0.000187    0.000028 )
       0.000249    0.033118   -0.000000   (  0.000187    0.000298    0.000043 )
      -0.000045   -0.000000    0.003034   (  0.000028    0.000043    0.000008 )
    unit cell:
       3.885(13)  3.898(13) 12.88(3)       
      90.0(2)    89.7(2)    90.4(3)  
      V = 195(1) 
OTKP changes: 15 1 1 1 
OTKP changes: 15 1 1 1 
UB fit with 23 obs out of 24 (total:24,skipped:0) (95.83%)
   UB - matrix:
       0.095778    0.058516   -0.043638   (  0.000402    0.000698    0.000069 )
      -0.067119   -0.137400   -0.030024   (  0.000401    0.000696    0.000068 )
      -0.140177    0.103996   -0.015117   (  0.000593    0.001029    0.000101 )
   M - matrix:
       0.033328    0.000249   -0.000045   (  0.000191    0.000187    0.000028 )
       0.000249    0.033118   -0.000000   (  0.000187    0.000298    0.000043 )
      -0.000045   -0.000000    0.003034   (  0.000028    0.000043    0.000008 )
    unit cell:
       3.885(13)  3.898(13) 12.88(3)       
      90.0(2)    89.7(2)    90.4(3)  
      V = 195(1) 
OTKP changes: 15 1 1 1 
OTKP changes: 15 1 1 1 
24 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"
Run 3 Omega scan: (-90.000 - -65.000,25 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 245 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
13 of 40 peaks identified as outliers and rejected
27 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
27 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3.tabbin file
27 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.22- 2.48  |         3    |    1.264 ( 0.142)   |    0.684 ( 0.018)   |    3.068 ( 1.045)   |
  2.47- 2.14  |         3    |    1.312 ( 0.283)   |    0.694 ( 0.121)   |    4.371 ( 0.919)   |
  2.08- 1.87  |         3    |    1.434 ( 0.101)   |    0.691 ( 0.062)   |    2.679 ( 0.580)   |
  1.83- 1.69  |         3    |    1.878 ( 0.098)   |    0.898 ( 0.114)   |    2.869 ( 0.349)   |
  1.66- 1.66  |         3    |    1.560 ( 0.312)   |    0.736 ( 0.103)   |    3.627 ( 0.199)   |
  1.61- 1.48  |         3    |    1.629 ( 0.074)   |    0.917 ( 0.095)   |    3.794 ( 0.424)   |
  1.24- 1.15  |         3    |    1.986 ( 0.145)   |    0.646 ( 0.057)   |    2.248 ( 0.726)   |
  1.15- 0.99  |         3    |    1.906 ( 0.104)   |    0.947 ( 0.090)   |    2.786 ( 0.452)   |
  0.91- 0.80  |         3    |    1.778 ( 0.169)   |    0.780 ( 0.048)   |    2.096 ( 0.109)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.22- 0.80  |        27    |    1.639 ( 0.307)   |    0.777 ( 0.137)   |    3.060 ( 0.930)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
UB fit with 27 obs out of 27 (total:27,skipped:0) (100.00%)
   UB - matrix:
       0.095461    0.058149   -0.043691   (  0.000132    0.000304    0.000032 )
      -0.067191   -0.138617   -0.029965   (  0.000167    0.000385    0.000041 )
      -0.140645    0.104397   -0.015215   (  0.000157    0.000361    0.000038 )
   M - matrix:
       0.033408    0.000182   -0.000017   (  0.000056    0.000070    0.000010 )
       0.000182    0.033495    0.000025   (  0.000070    0.000135    0.000020 )
      -0.000017    0.000025    0.003038   (  0.000010    0.000020    0.000004 )
    unit cell:
       3.881(5)  3.876(6) 12.868(14)       
      90.14(10) 89.90(9)  90.31(11)  
      V = 193.5(4) 
OTKP changes: 27 1 1 1 
OTKP changes: 27 1 1 1 

*** 3D peak analysis started - run 3 (2nd cycle) ***
Run 3 Omega scan: (-90.000 - -65.000,25 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 245 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
16 of 42 peaks identified as outliers and rejected
26 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
26 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3.tabbin file
26 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.22- 2.48  |         3    |    1.286 ( 0.152)   |    0.687 ( 0.017)   |    3.852 ( 0.765)   |
  2.47- 2.14  |         3    |    1.310 ( 0.285)   |    0.689 ( 0.125)   |    4.256 ( 0.761)   |
  2.08- 1.69  |         3    |    1.584 ( 0.162)   |    0.788 ( 0.074)   |    3.131 ( 0.109)   |
  1.69- 1.66  |         3    |    1.793 ( 0.304)   |    0.782 ( 0.067)   |    3.410 ( 0.352)   |
  1.66- 1.48  |         3    |    1.409 ( 0.126)   |    0.742 ( 0.122)   |    3.238 ( 0.399)   |
  1.48- 1.23  |         3    |    1.858 ( 0.264)   |    0.786 ( 0.093)   |    2.735 ( 0.885)   |
  1.15- 1.04  |         3    |    1.851 ( 0.226)   |    0.729 ( 0.201)   |    2.559 ( 0.529)   |
  1.00- 0.91  |         3    |    1.752 ( 0.102)   |    0.847 ( 0.128)   |    2.423 ( 0.286)   |
  0.83- 0.80  |         2    |    1.862 ( 0.149)   |    0.805 ( 0.033)   |    2.014 ( 0.033)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.22- 0.80  |        26    |    1.625 ( 0.310)   |    0.760 ( 0.122)   |    3.109 ( 0.852)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.6  |        40    |    1.173 ( 0.381)   |    0.796 ( 0.080)   |    3.455 ( 0.828)   |
 12.8-18.4  |        40    |    1.465 ( 0.619)   |    0.809 ( 0.091)   |    3.346 ( 0.978)   |
 18.4-23.6  |        40    |    1.255 ( 0.556)   |    0.766 ( 0.096)   |    3.226 ( 0.961)   |
 23.7-26.4  |        40    |    1.253 ( 0.580)   |    0.718 ( 0.099)   |    3.145 ( 1.011)   |
 26.6-29.8  |        40    |    1.269 ( 0.469)   |    0.691 ( 0.104)   |    2.946 ( 0.830)   |
 30.0-33.4  |        40    |    1.143 ( 0.464)   |    0.655 ( 0.106)   |    2.847 ( 0.927)   |
 33.4-35.8  |        40    |    1.283 ( 0.550)   |    0.656 ( 0.129)   |    2.790 ( 1.072)   |
 35.9-38.5  |        40    |    1.181 ( 0.447)   |    0.608 ( 0.097)   |    2.307 ( 1.038)   |
 38.5-42.9  |        40    |    1.300 ( 0.541)   |    0.599 ( 0.095)   |    2.695 ( 0.959)   |
 43.0-49.1  |        36    |    1.270 ( 0.493)   |    0.544 ( 0.110)   |    2.475 ( 0.764)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.1  |       396    |    1.259 ( 0.522)   |    0.686 ( 0.131)   |    2.928 ( 1.007)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0021 b=1.11
 e2 dimension: a=-0.0121 b=1.40
 e3 dimension: a=-0.0080 b=1.29

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3472 lp-corr:       575
Maximum peak integral for reflections I/sig<=    100 - raw:    213123 lp-corr:     90988
Maximum peak integral for reflections I/sig<=  10000 - raw:    503397 lp-corr:    144292
PROFFITPEAK - Finished at Mon May 08 20:06:17 2017
PROFFITMAIN - Started at Mon May 08 20:06:17 2017
OTKP changes: 395 2 3 3 
OTKP changes: 395 2 3 3 
OTKP changes: 395 2 3 3 
   No constraint
   UB - matrix:
       0.095270    0.057290   -0.043812   (  0.000027    0.000035    0.000012 )
      -0.067231   -0.139180   -0.029716   (  0.000023    0.000029    0.000011 )
      -0.141563    0.104786   -0.015397   (  0.000020    0.000025    0.000009 )
   M - matrix:
       0.033636   -0.000019    0.000003   (  0.000008    0.000007    0.000002 )
      -0.000019    0.033633    0.000012   (  0.000007    0.000011    0.000003 )
       0.000003    0.000012    0.003040   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095270    0.057290   -0.043812   (  0.000027    0.000035    0.000012 )
      -0.067231   -0.139180   -0.029716   (  0.000023    0.000029    0.000011 )
      -0.141563    0.104786   -0.015397   (  0.000020    0.000025    0.000009 )
   M - matrix:
       0.033629    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033629    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000001 )
UB fit with 395 obs out of 396 (total:396,skipped:0) (99.75%)
    unit cell:
       3.8675(6)  3.8676(6) 12.865(2)        
      90.071(14) 90.020(14) 89.968(12) 
      V = 192.44(6) 
    unit cell:
       3.86793(17)  3.86793(17) 12.8628(15)       
      90.0         90.0         90.0        
      V = 192.44(3) 
Run 1 has been already processed
Run 2 has been already processed

*** 3D integration started - run 3 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
UB fit with 26 obs out of 26 (total:26,skipped:0) (100.00%)
   UB - matrix:
       0.095364    0.058459   -0.043667   (  0.000133    0.000277    0.000033 )
      -0.067291   -0.138292   -0.029936   (  0.000183    0.000382    0.000046 )
      -0.140923    0.104815   -0.015286   (  0.000149    0.000311    0.000037 )
   M - matrix:
       0.033482    0.000110    0.000004   (  0.000055    0.000065    0.000011 )
       0.000110    0.033528   -0.000015   (  0.000065    0.000128    0.000019 )
       0.000004   -0.000015    0.003037   (  0.000011    0.000019    0.000004 )
    unit cell:
       3.876(4)  3.874(5) 12.872(14)       
      89.91(10) 90.03(9)  90.19(10)  
      V = 193.3(4) 
OTKP changes: 26 1 1 1 
OTKP changes: 26 1 1 1 
   No constraint
   UB - matrix:
       0.095361    0.058352   -0.043646   (  0.000133    0.000278    0.000033 )
      -0.067270   -0.138225   -0.029925   (  0.000181    0.000378    0.000045 )
      -0.140838    0.104700   -0.015278   (  0.000149    0.000311    0.000037 )
   M - matrix:
       0.033454    0.000117    0.000003   (  0.000055    0.000065    0.000011 )
       0.000117    0.033473   -0.000010   (  0.000065    0.000127    0.000019 )
       0.000003   -0.000010    0.003034   (  0.000011    0.000019    0.000004 )
   Constraint
   UB - matrix:
       0.095361    0.058352   -0.043646   (  0.000133    0.000278    0.000033 )
      -0.067270   -0.138225   -0.029925   (  0.000181    0.000378    0.000045 )
      -0.140838    0.104700   -0.015278   (  0.000149    0.000311    0.000037 )
   M - matrix:
       0.033485    0.000000    0.000000   (  0.000027    0.000000    0.000000 )
       0.000000    0.033485    0.000000   (  0.000000    0.000027    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000003 )
UB fit with 26 obs out of 26 (total:26,skipped:0) (100.00%)
    unit cell:
       3.878(4)  3.877(5) 12.877(14)       
      89.94(10) 90.01(9)  90.20(10)  
      V = 193.6(4) 
    unit cell:
       3.8770(16)  3.8770(16) 12.880(6)       
      90.0        90.0        90.0      
      V = 193.61(14) 
Run 3 Omega scan: (-90.000 - -65.000,25 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 319 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 3) *******
   No constraint
   UB - matrix:
       0.095361    0.058352   -0.043646   (  0.000133    0.000278    0.000033 )
      -0.067270   -0.138225   -0.029925   (  0.000181    0.000378    0.000045 )
      -0.140838    0.104700   -0.015278   (  0.000149    0.000311    0.000037 )
   M - matrix:
       0.033454    0.000117    0.000003   (  0.000055    0.000065    0.000011 )
       0.000117    0.033473   -0.000010   (  0.000065    0.000127    0.000019 )
       0.000003   -0.000010    0.003034   (  0.000011    0.000019    0.000004 )
   Constraint
   UB - matrix:
       0.095361    0.058352   -0.043646   (  0.000133    0.000278    0.000033 )
      -0.067270   -0.138225   -0.029925   (  0.000181    0.000378    0.000045 )
      -0.140838    0.104700   -0.015278   (  0.000149    0.000311    0.000037 )
   M - matrix:
       0.033485    0.000000    0.000000   (  0.000027    0.000000    0.000000 )
       0.000000    0.033485    0.000000   (  0.000000    0.000027    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000003 )
UB fit with 26 obs out of 26 (total:26,skipped:0) (100.00%)
    unit cell:
       3.878(4)  3.877(5) 12.877(14)       
      89.94(10) 90.01(9)  90.20(10)  
      V = 193.6(4) 
    unit cell:
       3.8770(16)  3.8770(16) 12.880(6)       
      90.0        90.0        90.0      
      V = 193.61(14) 
*** End best per run unit cell (run 3) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.183556   -0.000050    0.000043   (  0.000019    0.000025    0.000009 )
       0.000004    0.183557    0.000026   (  0.000018    0.000023    0.000008 )
       0.000023    0.000017    0.055167   (  0.000028    0.000035    0.000013 )
   M - matrix:
       0.033693   -0.000008    0.000009   (  0.000007    0.000006    0.000002 )
      -0.000008    0.033693    0.000006   (  0.000006    0.000008    0.000002 )
       0.000009    0.000006    0.003043   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.183556   -0.000050    0.000043   (  0.000019    0.000025    0.000009 )
       0.000004    0.183557    0.000026   (  0.000018    0.000023    0.000008 )
       0.000023    0.000017    0.055167   (  0.000028    0.000035    0.000013 )
   M - matrix:
       0.033671    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033671    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
UB fit with 395 obs out of 396 (total:396,skipped:0) (99.75%)
    unit cell:
       3.8642(4)  3.8642(5) 12.857(3)       
      90.033(14) 90.052(13) 89.986(9) 
      V = 191.99(5) 
    unit cell:
       3.8657(3)  3.8657(3) 12.847(3)       
      90.0       90.0       90.0      
      V = 191.99(4) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
1270 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:06:19 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - -65.000,25 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2317.0000 max=17680.0000
PROFFIT INFO: num of signal pixels: min=295 max=2430
PROFFIT INFO: Inet: min=-7618.2246 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      108     245     347     419     483     640     860    1075    1204    1262    1269
Percent      8.5    19.3    27.3    33.0    38.1    50.4    67.8    84.7    94.9    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1270    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1270    100.00%
Overall                   0.02% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    401483           126       1000823.27          68.41     100.00
    397199-    177040           126        268586.81          36.13     100.00
    175313-     98097           126        129968.78          21.90     100.00
     97893-     54826           126         75829.25          15.22     100.00
     54483-     30982           126         41359.10           9.50     100.00
     30869-     17949           126         23971.92           6.94      96.83
     17919-      9307           126         13156.26           3.70      52.38
      9306-      4438           126          6659.58           2.24      23.02
      4382-      1058           126          2732.90           0.88       2.38
       966-     -7618           135         -1829.14          -0.47       0.00
------------------------------------------------------------------------------------
   4926351-     -7618          1269        155005.62          16.32      66.98
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           126        507375.31          43.97       84.92
      1.87-      1.60           126        199580.05          24.82       85.71
      1.60-      1.34           126        267970.62          23.57       83.33
      1.34-      1.21           126        104001.25          14.63       70.63
      1.20-      1.10           126        169715.23          20.54       80.16
      1.10-      1.03           126        109085.74          13.77       84.13
      1.03-      0.93           126         63232.43           7.78       60.32
      0.93-      0.88           126         52527.54           6.55       50.79
      0.88-      0.82           126         60934.45           5.67       40.48
      0.82-      0.73           135         24925.09           2.90       31.85
------------------------------------------------------------------------------------
      6.41-      0.73          1269        155005.62          16.32       66.98
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:06:19 2017
Sorting 1269 observations
106 unique observations with >     7.00 F2/sig(F2)
1269 observations in 3 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       1      23     232
Total number of frames 232
Maximum number of 106 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1269 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      33      71
    3       0       7      79
Total number of frames 79
Number of detector regions 16
Observations within the detector region: min=42 (region #14), max=121 (region #4), average=79.3
670 observations >     7.00 F2/sig(F2)
670 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0       7      78
Total number of frames 78
Observations within the detector region: min=16 (region #15), max=63 (region #9), average=41.9
Removing 'redundancy=1' reflections
Average redundancy: 5.6 (Out of 670 removed 21 = 649, unique = 115)
649 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0       7      78
Total number of frames 78
Observations within the detector region: min=16 (region #15), max=61 (region #9), average=40.6
115 unique data precomputed (should be 115)
115 unique data with 649 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 5.6 (Out of 649 removed 0 = 649, unique = 115)
115 unique data precomputed (should be 115)
115 unique data with 649 observations
RMS deviation of equivalent data = 0.22667
Rint = 0.16729
3 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.16061,  wR=   0.24080
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14114,  wR=   0.21198,  Acormin=0.656,  Acormax=1.204, Acor_av=0.881
 F test:    Probability=0.998, F=     1.283
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13195,  wR=   0.20621,  Acormin=0.592,  Acormax=1.209, Acor_av=0.875
 F test:    Probability=0.930, F=     1.138
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13069,  wR=   0.20737,  Acormin=0.491,  Acormax=1.413, Acor_av=0.761
 F test:    Probability=0.940, F=     1.146
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12801,  wR=   0.20288,  Acormin=0.464,  Acormax=1.371, Acor_av=0.730
 F test:    Probability=0.975, F=     1.188
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12674,  wR=   0.20472,  Acormin=0.342,  Acormax=1.264, Acor_av=0.605
 F test:    Probability=0.978, F=     1.195
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.11855,  wR=   0.18356,  Acormin=0.302,  Acormax=1.850, Acor_av=0.653
 F test:    Probability=1.000, F=     1.358
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11162,  wR=   0.17901,  Acormin=0.304,  Acormax=1.716, Acor_av=0.634
 F test:    Probability=1.000, F=     1.523
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.10884,  wR=   0.17819,  Acormin=0.229,  Acormax=1.154, Acor_av=0.540
 F test:    Probability=1.000, F=     1.579
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.09271,  wR=   0.15683,  Acormin=0.221,  Acormax=1.243, Acor_av=0.468
 F test:    Probability=1.000, F=     2.128
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10328,  wR=   0.16323,  Acormin=0.326,  Acormax=1.946, Acor_av=0.635
 F test:    Probability=1.000, F=     1.729
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.09829,  wR=   0.16174,  Acormin=0.297,  Acormax=1.552, Acor_av=0.595
 F test:    Probability=1.000, F=     1.897
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09058,  wR=   0.15152,  Acormin=0.250,  Acormax=0.900, Acor_av=0.469
 F test:    Probability=1.000, F=     2.202
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08255,  wR=   0.13890,  Acormin=0.192,  Acormax=1.265, Acor_av=0.502
 F test:    Probability=1.000, F=     2.590
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.07374,  wR=   0.12610,  Acormin=0.204,  Acormax=1.357, Acor_av=0.541
 F test:    Probability=1.000, F=     3.142

Final absorption model (ne=2, no=0):
   Rint=   0.14114, Acormin=0.656, Acormax=1.204, Acor_av=0.881

Combined refinement in use
Rint:    0.18119
There are 78 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00785
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 106 pars with 5671 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22667
Using Levenberg-Marquardt:    0.00010
New wR=   0.14661
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16729 with corrections    0.10340
Rint for all data:        0.18119 with corrections    0.11950
2 observations identified as outliers and rejected
Cycle 2
wR=   0.14125
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.14610
Using Levenberg-Marquardt:    0.10000
New wR=   0.14091
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16274 with corrections    0.09908
Rint for all data:        0.18119 with corrections    0.11896
0 observations identified as outliers and rejected
Cycle 3
wR=   0.14091
Using Levenberg-Marquardt:    0.01000
New wR=   0.14200
Using Levenberg-Marquardt:    0.10000
New wR=   0.14049
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16274 with corrections    0.09899
Rint for all data:        0.18119 with corrections    0.11890
0 observations identified as outliers and rejected
Cycle 4
wR=   0.14049
Using Levenberg-Marquardt:    0.01000
New wR=   0.14174
Using Levenberg-Marquardt:    0.10000
New wR=   0.14039
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16274 with corrections    0.09913
Rint for all data:        0.18119 with corrections    0.11903
Final wR=   0.14039
Final frame scales: Min=  0.6146 Max=  1.4763
Final detector scales: Min=  0.9218 Max=  1.1245
Final absorption correction factors: Amin=  0.7291 Amax=  1.3833
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-10905.7695 max=3774041.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=538.0295 max=26993.7539

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/3 frame:2/110
1269 reflections read from tmp file
250 reflections are rejected (210 as outliers, 40 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     40     47     48     24     28     10     12      5     10

Initial Chi^2=   1.91586
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.98038
Current error model SIG(F2)^2 = 218.43*I_RAW +  64.10*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99223
Current error model SIG(F2)^2 = 200.82*I_RAW +  80.05*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99832
Current error model SIG(F2)^2 = 195.82*I_RAW +  84.19*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99962
Current error model SIG(F2)^2 = 194.68*I_RAW +  85.19*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99991
Current error model SIG(F2)^2 = 194.42*I_RAW +  85.43*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99991
Final error model SIG(F2)^2 = 194.42*I_RAW +  85.43*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3774042-    387046           126        931242.38          32.35     100.00
    385434-    178448           126        260577.25          17.09     100.00
    175846-     99763           126        125574.72          11.00     100.00
     99391-     53950           126         74404.42           7.66     100.00
     53786-     30661           126         40764.42           5.31      99.21
     30640-     18154           126         23998.66           4.22      80.95
     18134-      8981           126         13239.23           2.73      30.16
      8956-      4458           126          6552.97           1.82       5.56
      4381-      1051           126          2791.62           1.01       0.79
       983-    -10906           135         -1966.03          -0.53       0.00
------------------------------------------------------------------------------------
   3774042-    -10906          1269        146656.37           8.20      61.23
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           126        466331.53          21.08       84.92
      1.87-      1.60           126        194710.61          12.15       75.40
      1.60-      1.34           126        256383.77          11.62       79.37
      1.34-      1.21           126         97323.81           7.36       65.08
      1.20-      1.10           126        158880.90          10.19       75.40
      1.10-      1.03           126        106703.65           7.07       75.40
      1.03-      0.93           126         61829.58           4.25       54.76
      0.93-      0.88           126         51086.06           3.65       47.62
      0.88-      0.82           126         57123.79           3.26       32.54
      0.82-      0.73           135         24887.79           1.87       24.44
------------------------------------------------------------------------------------
      6.41-      0.73          1269        146656.37           8.20       61.23
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           126        466331.53          21.08       84.92
      6.41-      1.60           252        330521.07          16.62       80.16
      6.41-      1.34           378        305808.64          14.95       79.89
      6.41-      1.21           504        253687.43          13.05       76.19
      6.41-      1.10           630        234726.13          12.48       76.03
      6.41-      1.03           756        213389.05          11.58       75.93
      6.41-      0.93           882        191737.70          10.53       72.90
      6.41-      0.88          1008        174156.24           9.67       69.74
      6.41-      0.82          1134        161152.64           8.96       65.61
      6.41-      0.73          1269        146656.37           8.20       61.23
------------------------------------------------------------------------------------
      6.41-      0.73          1269        146656.37           8.20       61.23
 
Scale applied to data: s=0.265 (maximum obs:3774041.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.119; Rsigma      0.065:  data 1269  -> merged 265
With outlier rejection...
Rint      0.098; Rsigma      0.065:  data 1227  -> merged 265
Rejected total: 42, method kkm 38, method Blessing 4

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.847), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727133, 6.423728


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    1.87       20       21     6.65    95.24      133
   1.85 -    1.43       21       21     8.86   100.00      186
   1.43 -    1.24       21       21     6.71   100.00      141
   1.23 -    1.14       21       21     6.00   100.00      126
   1.12 -    1.04       21       21     5.86   100.00      123
   1.04 -    0.96       21       21     4.52   100.00       95
   0.96 -    0.92       21       21     4.05   100.00       85
   0.92 -    0.88       21       21     3.71   100.00       78
   0.88 -    0.85       21       21     3.57   100.00       75
   0.84 -    0.80       29       29     3.45   100.00      100
 ---------------------------------------------------------------
  12.88 -    0.80      217      218     5.26    99.54     1142
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:06:19 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864224   3.864192  12.857237  90.0327  90.0520  89.9857 

    1226 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.03


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    612    609    609    606    915    829    825   1226


N (int>3sigma) =      0    369    367    402    333    569    491    493    742


Mean intensity =    0.0   38.6   36.7   27.5   15.4   34.3   39.7   39.6   38.0


Mean int/sigma =    0.0    8.3    8.1    7.5    4.9    7.9    8.0    8.0    8.0

Lattice type: P chosen          Volume:       191.99

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.864    3.864   12.857   89.95   89.97   89.99 

Niggli form:     a.a =    14.932      b.b =    14.932      c.c =   165.309
                 b.c =     0.045      a.c =     0.028      a.b =     0.004 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.053    TETRAGONAL P-lattice R(int) = 0.100 [   961] Vol =    192.0
Cell:    3.864   3.864  12.857   89.95   89.97   89.99    Volume:       191.99
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.054  ORTHORHOMBIC C-lattice R(int) = 0.097 [   916] Vol =    384.0
Cell:    5.465   5.464  12.857   89.99   89.94   90.00    Volume:       383.97
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.053  ORTHORHOMBIC P-lattice R(int) = 0.097 [   925] Vol =    192.0
Cell:    3.864   3.864  12.857   89.95   89.97   89.99    Volume:       191.99
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.017    MONOCLINIC C-lattice R(int) = 0.092 [   713] Vol =    192.0
Cell:    5.465   5.464  12.857   89.99   90.06   90.00    Volume:       383.97
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.018    MONOCLINIC C-lattice R(int) = 0.092 [   713] Vol =    192.0
Cell:    5.465   5.464  12.857   90.01   90.06   90.00    Volume:       383.97
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.045    MONOCLINIC P-lattice R(int) = 0.090 [   759] Vol =    192.0
Cell:    3.864   3.864  12.857   90.05   90.03   89.99    Volume:       191.99
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.053    MONOCLINIC P-lattice R(int) = 0.089 [   786] Vol =    192.0
Cell:    3.864  12.857   3.864   89.95   90.01   90.03    Volume:       191.99
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.029    MONOCLINIC P-lattice R(int) = 0.092 [   740] Vol =    192.0
Cell:    3.864   3.864  12.857   90.03   90.05   89.99    Volume:       191.99
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.077 [   486] Vol =    192.0
Cell:    3.864   3.864  12.857   89.95   89.97   89.99    Volume:       191.99
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    609    612    609    606    915    829    825   1226


N (int>3sigma) =      0    367    369    402    333    569    491    493    742


Mean intensity =    0.0   36.7   38.6   27.5   15.4   34.3   39.7   39.6   38.0


Mean int/sigma =    0.0    8.1    8.3    7.5    4.9    7.9    8.0    8.0    8.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.119 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        12    18    32     8   206   195   193   139
 N I>3s    8    13     0     0   148   126   118    79
 <I>    45.0  41.7  -0.2   0.2  34.6  40.4  18.1  28.0
 <I/s>   9.0  10.6  -0.2   0.3   9.8   9.9   6.0   6.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.099      938
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.103      998

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864192   3.864224  12.857237  89.9480  89.9673  89.9857
ZERR    1.00   0.000478   0.000411   0.002947   0.0127   0.0139   0.0095
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3584991-  312151      159      148       26    5.7    832804.21    30.33    0.066    0.069
   308530-  119702      153      149       26    5.7    198659.32    13.81    0.131    0.141
   116962-   77722      130      124       26    4.8     98793.16     9.41    0.173    0.180
    75799-   42502      126      120       26    4.6     54296.50     6.45    0.182    0.194
    40158-   26269      113      104       26    4.0     33341.43     4.61    0.198    0.177
    26027-   16483      129      127       26    4.9     20633.26     3.68    0.231    0.258
    15945-    8011      118      118       26    4.5     11244.00     2.45    0.339    0.375
     7552-    4109      110      108       26    4.2      5233.50     1.54    0.356    0.440
     3964-     994      108      107       26    4.1      2176.84     0.60    0.748    1.126
      836-   -5636      123      122       31    3.9      -904.26    -0.22    0.908    2.016
------------------------------------------------------------------------------------------
  3584991-   -5636     1269     1227      265    4.6    146474.11     8.09    0.098    0.108
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      198      192       27             7.1    364157.22    17.83    0.053    0.058     0.030
1.69-1.30      216      214       26             8.2    220301.64    10.85    0.098    0.111     0.049
1.29-1.15      159      156       26             6.0     90436.29     6.98    0.169    0.178     0.090
1.15-1.04      166      155       26             6.0    152424.46     9.15    0.124    0.131     0.077
1.03-0.94      120      114       26             4.4     73378.60     4.82    0.173    0.148     0.122
0.94-0.90      108      102       26             3.9     53604.67     3.91    0.185    0.190     0.156
0.89-0.86      104      100       27             3.7     60768.45     3.42    0.095    0.073     0.141
0.86-0.81       90       87       26             3.3     33604.97     2.48    0.183    0.175     0.227
0.81-0.77       70       69       26             2.7     14756.65     1.30    0.284    0.272     0.376
0.76-0.73       38       38       29             1.3     28305.86     2.15    0.265    0.302     0.272
------------------------------------------------------------------------------------------------------
 inf-0.73     1269     1227      265             4.6    146474.11     8.09    0.098    0.108     0.065
 inf-0.80     1184     1143      217             5.3    155725.74     8.55    0.098    0.106     0.062
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      192       28       27   96.4      7.1    364157.22    49.28    0.053    0.012
1.69-1.30      214       26       26  100.0      8.2    220301.64    30.46    0.098    0.017
1.29-1.15      156       26       26  100.0      6.0     90436.29    17.16    0.169    0.040
1.15-1.04      155       26       26  100.0      6.0    152424.46    22.15    0.124    0.033
1.03-0.94      114       26       26  100.0      4.4     73378.60    10.12    0.173    0.055
0.94-0.90      102       26       26  100.0      3.9     53604.67     8.21    0.185    0.086
0.89-0.86      100       27       27  100.0      3.7     60768.45     6.02    0.095    0.069
0.86-0.81       87       26       26  100.0      3.3     33604.97     4.78    0.183    0.134
0.81-0.77       69       33       26   78.8      2.7     14756.65     2.09    0.284    0.207
0.76-0.73       38       46       29   63.0      1.3     28305.86     2.62    0.265    0.244
--------------------------------------------------------------------------------------------
 inf-0.73     1227      290      265   91.4      4.6    146474.11    20.65    0.098    0.036
 inf-0.80     1143      218      217   99.5      5.3    155725.74    21.98    0.098    0.033
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095316    0.057339   -0.043845   (  0.000019    0.000025    0.000009 )
      -0.067318   -0.139340   -0.029706   (  0.000018    0.000023    0.000008 )
      -0.141690    0.104833   -0.015447   (  0.000028    0.000035    0.000013 )
   M - matrix:
       0.033693   -0.000008    0.000009   (  0.000007    0.000006    0.000002 )
      -0.000008    0.033693    0.000006   (  0.000006    0.000008    0.000002 )
       0.000009    0.000006    0.003043   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095316    0.057339   -0.043845   (  0.000019    0.000025    0.000009 )
      -0.067318   -0.139340   -0.029706   (  0.000018    0.000023    0.000008 )
      -0.141690    0.104833   -0.015447   (  0.000028    0.000035    0.000013 )
   M - matrix:
       0.033671    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033671    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8642(4)  3.8642(5) 12.857(3)       
      90.033(14) 90.052(13) 89.986(9) 
      V = 191.99(5) 
    unit cell:
       3.8657(3)  3.8657(3) 12.847(3)       
      90.0       90.0       90.0      
      V = 191.99(4) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - -65.000,25 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2317.0000 max=17680.0000
PROFFIT INFO: num of signal pixels: min=295 max=2430
PROFFIT INFO: Inet: min=-7618.2246 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      216     490     694     838     966    1280    1720    2150    2408    2524    2538
Percent      8.5    19.3    27.3    33.0    38.1    50.4    67.8    84.7    94.9    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1270    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1270    100.00%
Overall                   0.02% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    401483           126       1000823.27          68.41     100.00
    397199-    177040           126        268586.81          36.13     100.00
    175313-     98097           126        129968.78          21.90     100.00
     97893-     54826           126         75829.25          15.22     100.00
     54483-     30982           126         41359.10           9.50     100.00
     30869-     17949           126         23971.92           6.94      96.83
     17919-      9307           126         13156.26           3.70      52.38
      9306-      4438           126          6659.58           2.24      23.02
      4382-      1058           126          2732.90           0.88       2.38
       966-     -7618           135         -1829.14          -0.47       0.00
------------------------------------------------------------------------------------
   4926351-     -7618          1269        155005.62          16.32      66.98
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           126        507375.31          43.97       84.92
      1.87-      1.60           126        199580.05          24.82       85.71
      1.60-      1.34           126        267970.62          23.57       83.33
      1.34-      1.21           126        104001.25          14.63       70.63
      1.20-      1.10           126        169715.23          20.54       80.16
      1.10-      1.03           126        109085.74          13.77       84.13
      1.03-      0.93           126         63232.43           7.78       60.32
      0.93-      0.88           126         52527.54           6.55       50.79
      0.88-      0.82           126         60934.45           5.67       40.48
      0.82-      0.73           135         24925.09           2.90       31.85
------------------------------------------------------------------------------------
      6.41-      0.73          1269        155005.62          16.32       66.98
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:06:20 2017
Sorting 1269 observations
80 unique observations with >     7.00 F2/sig(F2)
1269 observations in 3 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       1      23     232
Total number of frames 232
Maximum number of 80 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1269 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      33      71
    3       0       7      79
Total number of frames 79
Number of detector regions 16
Observations within the detector region: min=42 (region #14), max=121 (region #4), average=79.3
670 observations >     7.00 F2/sig(F2)
670 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0       7      78
Total number of frames 78
Observations within the detector region: min=16 (region #15), max=63 (region #9), average=41.9
Removing 'redundancy=1' reflections
Average redundancy: 7.3 (Out of 670 removed 15 = 655, unique = 90)
655 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0       7      78
Total number of frames 78
Observations within the detector region: min=16 (region #15), max=61 (region #9), average=40.9
90 unique data precomputed (should be 90)
90 unique data with 655 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 7.3 (Out of 655 removed 0 = 655, unique = 90)
90 unique data precomputed (should be 90)
90 unique data with 655 observations
RMS deviation of equivalent data = 0.23142
Rint = 0.16829
3 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.16239,  wR=   0.24234
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14175,  wR=   0.21488,  Acormin=0.655,  Acormax=1.206, Acor_av=0.880
 F test:    Probability=0.999, F=     1.301
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13423,  wR=   0.20970,  Acormin=0.591,  Acormax=1.210, Acor_av=0.872
 F test:    Probability=0.889, F=     1.109
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13257,  wR=   0.21073,  Acormin=0.487,  Acormax=1.438, Acor_av=0.756
 F test:    Probability=0.916, F=     1.125
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.13031,  wR=   0.20718,  Acormin=0.459,  Acormax=1.395, Acor_av=0.722
 F test:    Probability=0.957, F=     1.158
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.13005,  wR=   0.20894,  Acormin=0.335,  Acormax=1.244, Acor_av=0.596
 F test:    Probability=0.946, F=     1.147
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12110,  wR=   0.18917,  Acormin=0.298,  Acormax=1.868, Acor_av=0.652
 F test:    Probability=0.999, F=     1.316
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11739,  wR=   0.18570,  Acormin=0.297,  Acormax=1.735, Acor_av=0.627
 F test:    Probability=1.000, F=     1.393
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11450,  wR=   0.18552,  Acormin=0.226,  Acormax=1.119, Acor_av=0.526
 F test:    Probability=1.000, F=     1.445
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.09651,  wR=   0.16205,  Acormin=0.232,  Acormax=1.215, Acor_av=0.449
 F test:    Probability=1.000, F=     1.991
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10609,  wR=   0.16805,  Acormin=0.323,  Acormax=2.263, Acor_av=0.637
 F test:    Probability=1.000, F=     1.660
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.10420,  wR=   0.16732,  Acormin=0.287,  Acormax=1.864, Acor_av=0.588
 F test:    Probability=1.000, F=     1.711
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09392,  wR=   0.15597,  Acormin=0.241,  Acormax=1.019, Acor_av=0.449
 F test:    Probability=1.000, F=     2.078
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08614,  wR=   0.14221,  Acormin=0.186,  Acormax=1.225, Acor_av=0.483
 F test:    Probability=1.000, F=     2.416
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.07584,  wR=   0.12878,  Acormin=0.216,  Acormax=1.273, Acor_av=0.524
 F test:    Probability=1.000, F=     3.023

Final absorption model (ne=2, no=0):
   Rint=   0.14175, Acormin=0.655, Acormax=1.206, Acor_av=0.880

Combined refinement in use
Rint:    0.18234
There are 78 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00781
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 106 pars with 5671 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23142
Using Levenberg-Marquardt:    0.00010
New wR=   0.14973
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16829 with corrections    0.10306
Rint for all data:        0.18234 with corrections    0.11937
2 observations identified as outliers and rejected
Cycle 2
wR=   0.14348
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.14538
Using Levenberg-Marquardt:    0.10000
New wR=   0.14337
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16451 with corrections    0.10032
Rint for all data:        0.18234 with corrections    0.12022
Final wR=   0.14337
Final frame scales: Min=  0.5957 Max=  1.4135
Final detector scales: Min=  0.9054 Max=  1.0923
Final absorption correction factors: Amin=  0.7587 Amax=  1.3536
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-10802.3721 max=3759828.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=542.8416 max=26686.7266

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/3 frame:2/110
1269 reflections read from tmp file
241 reflections are rejected (210 as outliers, 31 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     21     25     23     17     21     13     20      8     22

Initial Chi^2=   2.00343
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.93830
Current error model SIG(F2)^2 = 261.83*I_RAW +  48.19*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98543
Current error model SIG(F2)^2 = 223.52*I_RAW +  71.91*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99679
Current error model SIG(F2)^2 = 213.68*I_RAW +  79.70*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99919
Current error model SIG(F2)^2 = 211.14*I_RAW +  82.00*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99978
Current error model SIG(F2)^2 = 210.46*I_RAW +  82.65*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99994
Current error model SIG(F2)^2 = 210.27*I_RAW +  82.83*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99994
Final error model SIG(F2)^2 = 210.27*I_RAW +  82.83*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3759829-    388782           126        929368.39          31.14     100.00
    386754-    176896           126        260714.29          16.45     100.00
    175776-    100599           126        125409.76          10.55     100.00
    100597-     54137           126         74327.70           7.41     100.00
     53891-     30602           126         40840.73           5.13      98.41
     30573-     18333           126         24089.24           4.08      74.60
     18311-      9003           126         13221.52           2.66      29.37
      8959-      4432           126          6542.59           1.79       5.56
      4427-      1051           126          2795.59           0.99       0.79
       962-    -10802           135         -1965.98          -0.52       0.00
------------------------------------------------------------------------------------
   3759829-    -10802          1269        146474.09           7.91      60.44
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           126        463921.64          20.28       84.92
      1.87-      1.60           126        194635.47          11.70       75.40
      1.60-      1.34           126        255984.79          11.20       78.57
      1.34-      1.21           126         97691.53           7.09       64.29
      1.20-      1.10           126        159598.26           9.82       75.40
      1.10-      1.03           126        106754.97           6.82       73.81
      1.03-      0.93           126         61629.68           4.11       53.97
      0.93-      0.88           126         51024.82           3.52       46.83
      0.88-      0.82           126         57345.81           3.15       32.54
      0.82-      0.73           135         24841.97           1.81       21.48
------------------------------------------------------------------------------------
      6.41-      0.73          1269        146474.09           7.91       60.44
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           126        463921.64          20.28       84.92
      6.41-      1.60           252        329278.56          15.99       80.16
      6.41-      1.34           378        304847.30          14.40       79.63
      6.41-      1.21           504        253058.36          12.57       75.79
      6.41-      1.10           630        234366.34          12.02       75.71
      6.41-      1.03           756        213097.78          11.15       75.40
      6.41-      0.93           882        191459.48          10.15       72.34
      6.41-      0.88          1008        173905.15           9.32       69.15
      6.41-      0.82          1134        160954.11           8.63       65.08
      6.41-      0.73          1269        146474.09           7.91       60.44
------------------------------------------------------------------------------------
      6.41-      0.73          1269        146474.09           7.91       60.44
 
Scale applied to data: s=0.266 (maximum obs:3759828.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.120; Rsigma      0.068:  data 1269  -> merged 202
With outlier rejection...
Rint      0.106; Rsigma      0.068:  data 1245  -> merged 202
Rejected total: 24, method kkm 20, method Blessing 4

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.847), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727133, 6.423728


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    2.14       15       16     6.47    93.75       97
   2.08 -    1.60       16       16    10.31   100.00      165
   1.54 -    1.29       16       16     9.13   100.00      146
   1.28 -    1.18       16       16     8.81   100.00      141
   1.17 -    1.07       16       16     7.56   100.00      121
   1.06 -    0.97       16       16     8.00   100.00      128
   0.97 -    0.93       16       16     5.94   100.00       95
   0.93 -    0.88       16       16     5.31   100.00       85
   0.88 -    0.84       16       16     5.56   100.00       89
   0.84 -    0.80       19       19     4.89   100.00       93
 ---------------------------------------------------------------
  12.88 -    0.80      162      163     7.16    99.39     1160
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:06:19 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864224   3.864192  12.857237  90.0327  90.0520  89.9857 

    1226 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.03


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    612    609    609    606    915    829    825   1226


N (int>3sigma) =      0    369    367    402    333    569    491    493    742


Mean intensity =    0.0   38.6   36.7   27.5   15.4   34.3   39.7   39.6   38.0


Mean int/sigma =    0.0    8.3    8.1    7.5    4.9    7.9    8.0    8.0    8.0

Lattice type: P chosen          Volume:       191.99

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.864    3.864   12.857   89.95   89.97   89.99 

Niggli form:     a.a =    14.932      b.b =    14.932      c.c =   165.309
                 b.c =     0.045      a.c =     0.028      a.b =     0.004 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.053    TETRAGONAL P-lattice R(int) = 0.100 [   961] Vol =    192.0
Cell:    3.864   3.864  12.857   89.95   89.97   89.99    Volume:       191.99
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.054  ORTHORHOMBIC C-lattice R(int) = 0.097 [   916] Vol =    384.0
Cell:    5.465   5.464  12.857   89.99   89.94   90.00    Volume:       383.97
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.053  ORTHORHOMBIC P-lattice R(int) = 0.097 [   925] Vol =    192.0
Cell:    3.864   3.864  12.857   89.95   89.97   89.99    Volume:       191.99
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.017    MONOCLINIC C-lattice R(int) = 0.092 [   713] Vol =    192.0
Cell:    5.465   5.464  12.857   89.99   90.06   90.00    Volume:       383.97
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.018    MONOCLINIC C-lattice R(int) = 0.092 [   713] Vol =    192.0
Cell:    5.465   5.464  12.857   90.01   90.06   90.00    Volume:       383.97
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.045    MONOCLINIC P-lattice R(int) = 0.090 [   759] Vol =    192.0
Cell:    3.864   3.864  12.857   90.05   90.03   89.99    Volume:       191.99
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.053    MONOCLINIC P-lattice R(int) = 0.089 [   786] Vol =    192.0
Cell:    3.864  12.857   3.864   89.95   90.01   90.03    Volume:       191.99
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.029    MONOCLINIC P-lattice R(int) = 0.092 [   740] Vol =    192.0
Cell:    3.864   3.864  12.857   90.03   90.05   89.99    Volume:       191.99
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.077 [   486] Vol =    192.0
Cell:    3.864   3.864  12.857   89.95   89.97   89.99    Volume:       191.99
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    609    612    609    606    915    829    825   1226


N (int>3sigma) =      0    367    369    402    333    569    491    493    742


Mean intensity =    0.0   36.7   38.6   27.5   15.4   34.3   39.7   39.6   38.0


Mean int/sigma =    0.0    8.1    8.3    7.5    4.9    7.9    8.0    8.0    8.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.119 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        12    18    32     8   206   195   193   139
 N I>3s    8    13     0     0   148   126   118    79
 <I>    45.0  41.7  -0.2   0.2  34.6  40.4  18.1  28.0
 <I/s>   9.0  10.6  -0.2   0.3   9.8   9.9   6.0   6.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.099      938
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.103      998

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864192   3.864224  12.857237  89.9480  89.9673  89.9857
ZERR    1.00   0.000478   0.000411   0.002947   0.0127   0.0139   0.0095
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3561375-  274759      181      172       25    6.9    757976.15    27.48    0.073    0.077
   262713-  102679      187      185       25    7.4    162178.45    12.13    0.135    0.164
    98329-   52274      161      156       25    6.2     72411.33     7.20    0.214    0.223
    50038-   26254      154      149       25    6.0     36863.13     4.58    0.266    0.279
    25950-   11367      172      171       25    6.8     19230.93     3.37    0.259    0.299
    10886-    5261      134      134       25    5.4      7865.44     1.91    0.324    0.449
     5239-    1977      124      123       25    4.9      3374.11     0.98    0.575    0.863
     1272-   -4312      156      155       27    5.7      -306.18    -0.08    0.952    2.582
------------------------------------------------------------------------------------------
  3561375-   -4312     1269     1245      202    6.2    146083.29     7.80    0.106    0.117
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      198      192       25             7.7    362572.96    17.16    0.054    0.058     0.032
1.69-1.27      234      232       25             9.3    205886.50    10.00    0.099    0.114     0.053
1.26-1.07      223      217       25             8.7    128656.26     8.18    0.154    0.192     0.080
1.07-0.96      189      187       25             7.5    101103.62     6.20    0.166    0.156     0.103
0.96-0.89      145      140       25             5.6     50560.24     3.69    0.221    0.237     0.172
0.89-0.83      130      129       25             5.2     54905.19     2.99    0.127    0.120     0.153
0.82-0.77      102      100       25             4.0     24062.20     1.82    0.252    0.247     0.291
0.77-0.73       48       48       27             1.8     22954.48     1.75    0.306    0.375     0.311
------------------------------------------------------------------------------------------------------
 inf-0.73     1269     1245      202             6.2    146083.29     7.80    0.106    0.117     0.068
 inf-0.80     1184     1161      162             7.2    155163.57     8.24    0.105    0.115     0.065
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      192       26       25   96.2      7.7    362572.96    49.28    0.054    0.012
1.69-1.27      232       25       25  100.0      9.3    205886.50    34.05    0.099    0.017
1.26-1.07      217       25       25  100.0      8.7    128656.26    24.51    0.154    0.029
1.07-0.96      187       25       25  100.0      7.5    101103.62    18.11    0.166    0.039
0.96-0.89      140       25       25  100.0      5.6     50560.24     9.41    0.221    0.078
0.89-0.83      129       25       25  100.0      5.2     54905.19     6.40    0.127    0.067
0.82-0.77      100       27       25   92.6      4.0     24062.20     3.83    0.252    0.152
0.77-0.73       48       32       27   84.4      1.8     22954.48     2.53    0.306    0.291
--------------------------------------------------------------------------------------------
 inf-0.73     1245      210      202   96.2      6.2    146083.29    23.06    0.106    0.031
 inf-0.80     1161      163      162   99.4      7.2    155163.57    24.52    0.105    0.028
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:08:44 2017)
ID: 2156; threads 26; handles 891; mem 412576.00 (811488.00)kB; time: 2d 21h 33m 27s

MEMORY INFO: Memory PF:981.0, Ph:988.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.8,peak PF: 507.8, WS: 226.4, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:08:44 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000027    0.000035    0.000012 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000032    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000029    0.000010 )
      3.86872 (    0.00062 )     3.86925 (    0.00066 )    12.88557 (    0.00247 )
     89.93104 (    0.01468 )    89.70881 (    0.01426 )    89.99474 (    0.01345 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
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DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
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DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:08:44 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000027    0.000035    0.000012 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000032    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000029    0.000010 )
   M - matrix:
       0.033683   -0.000015    0.000008   (  0.000009    0.000007    0.000002 )
      -0.000015    0.033684    0.000014   (  0.000007    0.000011    0.000003 )
       0.000008    0.000014    0.003046   (  0.000002    0.000003    0.000001 )
    unit cell:
       3.8687(6)  3.8692(7) 12.886(2)        
      89.931(15) 89.709(14) 89.995(13) 
      V = 192.88(6) 
    unit cell:
       3.8655(3)  3.8655(3) 12.847(3)       
      90.0       90.0       90.0      
      V = 191.95(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
PROFFITPEAK info: 130 peaks in the peak location table
UB fit with 52 obs out of 60 (total:60,skipped:0) (86.67%)
   UB - matrix:
       0.095629    0.057084   -0.043658   (  0.000261    0.000403    0.000070 )
      -0.067513   -0.137784   -0.029947   (  0.000256    0.000396    0.000068 )
      -0.140742    0.103975   -0.015172   (  0.000308    0.000475    0.000082 )
   M - matrix:
       0.033511    0.000127   -0.000018   (  0.000106    0.000096    0.000020 )
       0.000127    0.033054    0.000057   (  0.000096    0.000154    0.000026 )
      -0.000018    0.000057    0.003033   (  0.000020    0.000026    0.000008 )
    unit cell:
       3.875(7)  3.901(7) 12.88(2)        
      90.32(14) 89.90(14) 90.22(15) 
      V = 194.7(6) 
UB fit with 52 obs out of 60 (total:60,skipped:0) (86.67%)
   UB - matrix:
       0.095629    0.057084   -0.043658   (  0.000261    0.000403    0.000070 )
      -0.067513   -0.137784   -0.029947   (  0.000256    0.000396    0.000068 )
      -0.140742    0.103975   -0.015172   (  0.000308    0.000475    0.000082 )
   M - matrix:
       0.033511    0.000127   -0.000018   (  0.000106    0.000096    0.000020 )
       0.000127    0.033054    0.000057   (  0.000096    0.000154    0.000026 )
      -0.000018    0.000057    0.003033   (  0.000020    0.000026    0.000008 )
    unit cell:
       3.875(7)  3.901(7) 12.88(2)        
      90.32(14) 89.90(14) 90.22(15) 
      V = 194.7(6) 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
UB fit with 53 obs out of 60 (total:60,skipped:0) (88.33%)
   UB - matrix:
       0.095605    0.057083   -0.043654   (  0.000262    0.000405    0.000070 )
      -0.067549   -0.137784   -0.029941   (  0.000261    0.000405    0.000070 )
      -0.140804    0.103974   -0.015162   (  0.000324    0.000502    0.000086 )
   M - matrix:
       0.033529    0.000125   -0.000016   (  0.000110    0.000100    0.000021 )
       0.000125    0.033054    0.000057   (  0.000100    0.000160    0.000027 )
      -0.000016    0.000057    0.003032   (  0.000021    0.000027    0.000008 )
    unit cell:
       3.874(7)  3.901(8) 12.88(2)        
      90.33(14) 89.91(14) 90.22(16) 
      V = 194.7(6) 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
60 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"
Run 3 Omega scan: (-90.000 - -40.000,50 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 396 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
28 of 108 peaks identified as outliers and rejected
80 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
80 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3.tabbin file
80 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |         8    |    1.435 ( 0.276)   |    0.745 ( 0.064)   |    3.518 ( 0.784)   |
  2.30- 1.91  |         8    |    1.821 ( 0.344)   |    0.827 ( 0.120)   |    3.569 ( 0.768)   |
  1.87- 1.83  |         8    |    1.945 ( 0.473)   |    0.824 ( 0.151)   |    3.242 ( 1.056)   |
  1.69- 1.61  |         8    |    1.766 ( 0.283)   |    0.817 ( 0.121)   |    3.764 ( 0.494)   |
  1.60- 1.43  |         8    |    2.289 ( 0.632)   |    0.881 ( 0.130)   |    3.696 ( 1.080)   |
  1.42- 1.23  |         8    |    2.186 ( 0.548)   |    0.827 ( 0.129)   |    3.310 ( 0.876)   |
  1.23- 1.15  |         8    |    2.084 ( 0.490)   |    0.817 ( 0.181)   |    2.659 ( 0.941)   |
  1.14- 1.01  |         8    |    2.188 ( 0.862)   |    0.752 ( 0.109)   |    2.552 ( 0.937)   |
  1.00- 0.83  |         8    |    1.682 ( 0.326)   |    0.780 ( 0.145)   |    2.965 ( 1.086)   |
  0.83- 0.74  |         8    |    1.692 ( 0.330)   |    0.803 ( 0.173)   |    3.146 ( 0.855)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |        80    |    1.909 ( 0.555)   |    0.807 ( 0.141)   |    3.242 ( 0.987)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
UB fit with 80 obs out of 80 (total:80,skipped:0) (100.00%)
   UB - matrix:
       0.095087    0.057787   -0.043745   (  0.000106    0.000158    0.000032 )
      -0.067656   -0.138123   -0.029960   (  0.000113    0.000169    0.000034 )
      -0.141073    0.104868   -0.015233   (  0.000129    0.000192    0.000038 )
   M - matrix:
       0.033521    0.000046    0.000016   (  0.000044    0.000039    0.000009 )
       0.000046    0.033415    0.000013   (  0.000039    0.000064    0.000011 )
       0.000016    0.000013    0.003043   (  0.000009    0.000011    0.000004 )
    unit cell:
       3.874(3)  3.880(3) 12.858(9)       
      90.07(6)  90.09(6)  90.08(6)  
      V = 193.3(2) 
OTKP changes: 80 1 1 1 
OTKP changes: 80 1 1 1 
OTKP changes: 80 1 1 1 
OTKP changes: 80 1 1 1 
OTKP changes: 80 1 1 1 
OTKP changes: 80 1 1 1 

*** 3D peak analysis started - run 3 (2nd cycle) ***
Run 3 Omega scan: (-90.000 - -40.000,50 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 392 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
35 of 111 peaks identified as outliers and rejected
76 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
76 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3.tabbin file
76 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |         8    |    1.445 ( 0.276)   |    0.751 ( 0.062)   |    3.627 ( 0.841)   |
  2.47- 1.87  |         8    |    1.722 ( 0.342)   |    0.786 ( 0.114)   |    3.610 ( 0.588)   |
  1.87- 1.69  |         8    |    1.971 ( 0.460)   |    0.844 ( 0.157)   |    3.428 ( 0.878)   |
  1.69- 1.60  |         8    |    1.846 ( 0.360)   |    0.795 ( 0.121)   |    3.586 ( 0.818)   |
  1.48- 1.34  |         8    |    2.336 ( 0.691)   |    0.831 ( 0.090)   |    3.297 ( 0.751)   |
  1.34- 1.23  |         8    |    2.195 ( 0.433)   |    0.768 ( 0.146)   |    2.761 ( 1.341)   |
  1.18- 1.06  |         8    |    2.257 ( 0.505)   |    0.810 ( 0.149)   |    3.061 ( 0.740)   |
  1.05- 0.99  |         8    |    1.860 ( 0.516)   |    0.699 ( 0.139)   |    2.599 ( 1.055)   |
  0.96- 0.82  |         8    |    1.357 ( 0.367)   |    0.701 ( 0.151)   |    2.179 ( 0.782)   |
  0.80- 0.76  |         4    |    1.803 ( 0.358)   |    0.803 ( 0.151)   |    3.449 ( 0.900)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.76  |        76    |    1.883 ( 0.550)   |    0.777 ( 0.139)   |    3.145 ( 1.011)   |

Optimal grid size for profile fitting: 15 x 15


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.5  |        45    |    1.243 ( 0.422)   |    0.809 ( 0.089)   |    3.471 ( 0.843)   |
 12.6-18.4  |        45    |    1.497 ( 0.603)   |    0.817 ( 0.094)   |    3.368 ( 0.940)   |
 18.4-23.3  |        45    |    1.427 ( 0.711)   |    0.788 ( 0.106)   |    3.334 ( 0.932)   |
 23.4-26.4  |        45    |    1.345 ( 0.611)   |    0.729 ( 0.101)   |    3.152 ( 0.991)   |
 26.6-29.7  |        45    |    1.388 ( 0.552)   |    0.696 ( 0.109)   |    2.850 ( 0.905)   |
 29.8-33.0  |        45    |    1.283 ( 0.591)   |    0.667 ( 0.105)   |    2.847 ( 0.928)   |
 33.2-35.8  |        45    |    1.294 ( 0.585)   |    0.661 ( 0.136)   |    2.844 ( 1.148)   |
 35.9-38.8  |        45    |    1.207 ( 0.476)   |    0.613 ( 0.098)   |    2.377 ( 1.031)   |
 39.0-43.3  |        45    |    1.384 ( 0.600)   |    0.611 ( 0.110)   |    2.634 ( 1.005)   |
 43.4-49.1  |        41    |    1.376 ( 0.559)   |    0.566 ( 0.129)   |    2.637 ( 0.807)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.1  |       446    |    1.344 ( 0.582)   |    0.697 ( 0.137)   |    2.954 ( 1.019)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0008 b=1.05
 e2 dimension: a=-0.0114 b=1.38
 e3 dimension: a=-0.0075 b=1.28

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3819 lp-corr:      2757
Maximum peak integral for reflections I/sig<=    100 - raw:    332225 lp-corr:    148338
Maximum peak integral for reflections I/sig<=  10000 - raw:    808402 lp-corr:    170472
PROFFITPEAK - Finished at Mon May 08 20:08:55 2017
PROFFITMAIN - Started at Mon May 08 20:08:55 2017
OTKP changes: 445 2 3 3 
OTKP changes: 445 2 3 3 
OTKP changes: 445 2 3 3 
   No constraint
   UB - matrix:
       0.095214    0.057327   -0.043768   (  0.000030    0.000038    0.000013 )
      -0.067263   -0.139066   -0.029702   (  0.000027    0.000034    0.000011 )
      -0.141490    0.104748   -0.015348   (  0.000025    0.000032    0.000011 )
   M - matrix:
       0.033609   -0.000009    0.000002   (  0.000010    0.000008    0.000003 )
      -0.000009    0.033598    0.000014   (  0.000008    0.000012    0.000003 )
       0.000002    0.000014    0.003033   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095214    0.057327   -0.043768   (  0.000030    0.000038    0.000013 )
      -0.067263   -0.139066   -0.029702   (  0.000027    0.000034    0.000011 )
      -0.141490    0.104748   -0.015348   (  0.000025    0.000032    0.000011 )
   M - matrix:
       0.033600    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033600    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003036   (  0.000000    0.000000    0.000001 )
UB fit with 445 obs out of 446 (total:446,skipped:0) (99.78%)
    unit cell:
       3.8690(7)  3.8697(7) 12.878(3)        
      90.078(15) 90.012(15) 89.985(14) 
      V = 192.81(6) 
    unit cell:
       3.8700(2)  3.8700(2) 12.8741(18)       
      90.0       90.0       90.0        
      V = 192.81(3) 
Run 1 has been already processed
Run 2 has been already processed

*** 3D integration started - run 3 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
       0.095150    0.057967   -0.043733   (  0.000106    0.000168    0.000033 )
      -0.067657   -0.138187   -0.029900   (  0.000115    0.000182    0.000036 )
      -0.141156    0.104751   -0.015231   (  0.000116    0.000184    0.000036 )
   M - matrix:
       0.033556    0.000079    0.000012   (  0.000042    0.000039    0.000009 )
       0.000079    0.033428    0.000001   (  0.000039    0.000066    0.000012 )
       0.000012    0.000001    0.003039   (  0.000009    0.000012    0.000004 )
    unit cell:
       3.872(3)  3.879(3) 12.867(9)       
      90.01(6)  90.07(6)  90.13(6)  
      V = 193.3(3) 
OTKP changes: 76 1 1 1 
OTKP changes: 76 1 1 1 
OTKP changes: 76 1 1 1 
   No constraint
   UB - matrix:
       0.095111    0.057926   -0.043696   (  0.000106    0.000168    0.000033 )
      -0.067545   -0.138286   -0.029878   (  0.000110    0.000174    0.000034 )
      -0.140908    0.104510   -0.015207   (  0.000117    0.000185    0.000037 )
   M - matrix:
       0.033464    0.000124    0.000005   (  0.000041    0.000039    0.000009 )
       0.000124    0.033401    0.000011   (  0.000039    0.000065    0.000011 )
       0.000005    0.000011    0.003033   (  0.000009    0.000011    0.000004 )
   Constraint
   UB - matrix:
       0.095111    0.057926   -0.043696   (  0.000106    0.000168    0.000033 )
      -0.067545   -0.138286   -0.029878   (  0.000110    0.000174    0.000034 )
      -0.140908    0.104510   -0.015207   (  0.000117    0.000185    0.000037 )
   M - matrix:
       0.033446    0.000000    0.000000   (  0.000016    0.000000    0.000000 )
       0.000000    0.033446    0.000000   (  0.000000    0.000016    0.000000 )
       0.000000    0.000000    0.003037   (  0.000000    0.000000    0.000002 )
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
    unit cell:
       3.877(3)  3.881(3) 12.879(9)       
      90.06(6)  90.03(6)  90.21(6)  
      V = 193.8(2) 
    unit cell:
       3.8797(9)  3.8797(9) 12.875(4)       
      90.0       90.0       90.0      
      V = 193.81(9) 
Run 3 Omega scan: (-90.000 - -40.000,50 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 468 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 3) *******
   No constraint
   UB - matrix:
       0.095111    0.057926   -0.043696   (  0.000106    0.000168    0.000033 )
      -0.067545   -0.138286   -0.029878   (  0.000110    0.000174    0.000034 )
      -0.140908    0.104510   -0.015207   (  0.000117    0.000185    0.000037 )
   M - matrix:
       0.033464    0.000124    0.000005   (  0.000041    0.000039    0.000009 )
       0.000124    0.033401    0.000011   (  0.000039    0.000065    0.000011 )
       0.000005    0.000011    0.003033   (  0.000009    0.000011    0.000004 )
   Constraint
   UB - matrix:
       0.095111    0.057926   -0.043696   (  0.000106    0.000168    0.000033 )
      -0.067545   -0.138286   -0.029878   (  0.000110    0.000174    0.000034 )
      -0.140908    0.104510   -0.015207   (  0.000117    0.000185    0.000037 )
   M - matrix:
       0.033446    0.000000    0.000000   (  0.000016    0.000000    0.000000 )
       0.000000    0.033446    0.000000   (  0.000000    0.000016    0.000000 )
       0.000000    0.000000    0.003037   (  0.000000    0.000000    0.000002 )
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
    unit cell:
       3.877(3)  3.881(3) 12.879(9)       
      90.06(6)  90.03(6)  90.21(6)  
      V = 193.8(2) 
    unit cell:
       3.8797(9)  3.8797(9) 12.875(4)       
      90.0       90.0       90.0      
      V = 193.81(9) 
*** End best per run unit cell (run 3) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095254    0.057400   -0.043811   (  0.000031    0.000039    0.000013 )
      -0.067330   -0.139245   -0.029742   (  0.000027    0.000035    0.000012 )
      -0.141625    0.104823   -0.015384   (  0.000028    0.000036    0.000012 )
   M - matrix:
       0.033664   -0.000003    0.000008   (  0.000011    0.000008    0.000003 )
      -0.000003    0.033672    0.000014   (  0.000008    0.000013    0.000003 )
       0.000008    0.000014    0.003041   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095254    0.057400   -0.043811   (  0.000031    0.000039    0.000013 )
      -0.067330   -0.139245   -0.029742   (  0.000027    0.000035    0.000012 )
      -0.141625    0.104823   -0.015384   (  0.000028    0.000036    0.000012 )
   M - matrix:
       0.033659    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033659    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000001 )
UB fit with 445 obs out of 446 (total:446,skipped:0) (99.78%)
    unit cell:
       3.8658(7)  3.8654(7) 12.863(3)        
      90.079(16) 90.046(16) 89.996(15) 
      V = 192.21(6) 
    unit cell:
       3.8661(4)  3.8661(4) 12.860(3)       
      90.0       90.0       90.0      
      V = 192.21(5) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
1399 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:08:58 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - -40.000,50 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2317.0000 max=24912.0000
PROFFIT INFO: num of signal pixels: min=295 max=3114
PROFFIT INFO: Inet: min=-10341.3799 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      113     253     372     449     521     696     942    1182    1325    1391    1398
Percent      8.1    18.1    26.6    32.1    37.3    49.8    67.4    84.5    94.8    99.5   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1399    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1399    100.00%
Overall                   0.02% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    409440           139       1004823.06          68.89     100.00
    409252-    181674           139        272834.01          35.81     100.00
    181223-    103267           139        134455.59          22.39     100.00
    102685-     58230           139         78559.74          15.32     100.00
     58007-     33657           139         44199.98           9.86     100.00
     33513-     19747           139         25967.85           6.96      99.28
     19716-      9968           139         14457.15           4.05      58.99
      9960-      4994           139          7299.89           2.21      20.86
      4936-      1263           139          3014.45           1.01       3.60
      1187-    -10341           147         -1730.71          -0.43       0.00
------------------------------------------------------------------------------------
   4926351-    -10341          1398        157471.83          16.51      67.88
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           139        506745.87          44.61       86.33
      1.87-      1.60           139        216261.23          25.87       86.33
      1.60-      1.34           139        257652.41          23.03       83.45
      1.34-      1.21           139        108089.35          14.90       70.50
      1.21-      1.10           139        174101.26          20.29       79.86
      1.10-      1.02           139        111246.57          13.95       85.61
      1.02-      0.93           139         75749.92           8.60       62.59
      0.93-      0.87           139         47842.69           6.18       50.36
      0.87-      0.82           139         57507.65           5.38       42.45
      0.82-      0.73           147         27028.84           3.05       33.33
------------------------------------------------------------------------------------
      6.42-      0.73          1398        157471.83          16.51       67.88
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:08:58 2017
Sorting 1398 observations
110 unique observations with >     7.00 F2/sig(F2)
1398 observations in 3 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       1      47     256
Total number of frames 256
Maximum number of 110 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1398 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      33      71
    3       0      15      87
Total number of frames 87
Number of detector regions 16
Observations within the detector region: min=44 (region #14), max=138 (region #4), average=87.4
749 observations >     7.00 F2/sig(F2)
749 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0      15      86
Total number of frames 86
Observations within the detector region: min=17 (region #15), max=77 (region #9), average=46.8
Removing 'redundancy=1' reflections
Average redundancy: 6.1 (Out of 749 removed 16 = 733, unique = 120)
733 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0      15      86
Total number of frames 86
Observations within the detector region: min=17 (region #15), max=75 (region #9), average=45.8
120 unique data precomputed (should be 120)
120 unique data with 733 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 6.1 (Out of 733 removed 0 = 733, unique = 120)
120 unique data precomputed (should be 120)
120 unique data with 733 observations
RMS deviation of equivalent data = 0.23625
Rint = 0.17901
3 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.17292,  wR=   0.25436
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14574,  wR=   0.21928,  Acormin=0.617,  Acormax=1.224, Acor_av=0.858
 F test:    Probability=1.000, F=     1.396
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13245,  wR=   0.21045,  Acormin=0.546,  Acormax=1.268, Acor_av=0.864
 F test:    Probability=0.989, F=     1.205
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13491,  wR=   0.21152,  Acormin=0.464,  Acormax=1.452, Acor_av=0.734
 F test:    Probability=0.000, F=     0.954
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12934,  wR=   0.20624,  Acormin=0.449,  Acormax=1.435, Acor_av=0.710
 F test:    Probability=0.655, F=     1.033
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.13427,  wR=   0.21208,  Acormin=0.322,  Acormax=1.230, Acor_av=0.574
 F test:    Probability=0.000, F=     0.947
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12997,  wR=   0.19627,  Acormin=0.334,  Acormax=1.921, Acor_av=0.625
 F test:    Probability=0.528, F=     1.006
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11596,  wR=   0.18657,  Acormin=0.287,  Acormax=1.785, Acor_av=0.612
 F test:    Probability=0.997, F=     1.257
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11219,  wR=   0.18148,  Acormin=0.218,  Acormax=1.099, Acor_av=0.509
 F test:    Probability=1.000, F=     1.327
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.09740,  wR=   0.16175,  Acormin=0.162,  Acormax=1.273, Acor_av=0.430
 F test:    Probability=1.000, F=     1.727
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10638,  wR=   0.16974,  Acormin=0.308,  Acormax=2.030, Acor_av=0.615
 F test:    Probability=1.000, F=     1.458
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.10381,  wR=   0.16927,  Acormin=0.307,  Acormax=1.748, Acor_av=0.586
 F test:    Probability=1.000, F=     1.522
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09186,  wR=   0.15450,  Acormin=0.232,  Acormax=0.859, Acor_av=0.432
 F test:    Probability=1.000, F=     1.920
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08581,  wR=   0.14411,  Acormin=0.208,  Acormax=1.198, Acor_av=0.460
 F test:    Probability=1.000, F=     2.157
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.07991,  wR=   0.13362,  Acormin=0.219,  Acormax=1.161, Acor_av=0.490
 F test:    Probability=1.000, F=     2.419

Final absorption model (ne=2, no=1):
   Rint=   0.13245, Acormin=0.546, Acormax=1.268, Acor_av=0.864

Combined refinement in use
Rint:    0.19157
There are 86 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00739
Absorption correction model - max even order: 2, max odd order: 1 (8 parameters)
Refinement control: 117 pars with 6903 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23625
Using Levenberg-Marquardt:    0.00010
New wR=   0.14791
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17901 with corrections    0.10777
Rint for all data:        0.19157 with corrections    0.12286
2 observations identified as outliers and rejected
Cycle 2
wR=   0.14424
Using Levenberg-Marquardt:    0.00001
New wR=   0.59514
Using Levenberg-Marquardt:    0.00010
New wR=   0.52853
Using Levenberg-Marquardt:    0.00100
New wR=   0.18861
Using Levenberg-Marquardt:    0.01000
New wR=   0.14530
Using Levenberg-Marquardt:    0.10000
New wR=   0.14492
Using Levenberg-Marquardt:    1.00000
New wR=   0.14440
Using Levenberg-Marquardt:   10.00000
New wR=   0.14422
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17502 with corrections    0.10491
Rint for all data:        0.19157 with corrections    0.12269
Final wR=   0.14422
Final frame scales: Min=  0.4901 Max=  1.2631
Final detector scales: Min=  0.9111 Max=  1.0209
Final absorption correction factors: Amin=  0.5274 Amax=  1.4604
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-15206.1885 max=3570623.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=507.2847 max=25260.2695

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/3 frame:2/110
1398 reflections read from tmp file
266 reflections are rejected (231 as outliers, 35 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     37     39     39     37     36     10     10      9     14

Initial Chi^2=   1.77171
Cycle 1, Chi^2=   1.06939
Current error model SIG(F2)^2 = 166.28*I_RAW +  89.35*I_BACK+(0.00598*<F2>)^2
Negative value encountered! Resetting parameters to initial values...
Cycle 2, Chi^2=   0.99735
Current error model SIG(F2)^2 = 181.55*I_RAW +  93.14*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99996
Current error model SIG(F2)^2 = 180.87*I_RAW +  93.19*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99996
Final error model SIG(F2)^2 = 180.87*I_RAW +  93.19*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3570624-    390553           139        893677.96          33.41     100.00
    389259-    172830           139        257495.54          17.74     100.00
    172302-     97823           139        125043.28          11.51     100.00
     97750-     53031           139         76415.04           8.28     100.00
     52827-     31851           139         42618.47           5.62      97.84
     31806-     19196           139         25384.16           4.42      87.05
     19026-      9698           139         14326.39           2.94      34.53
      9698-      4933           139          7224.70           1.94       8.63
      4902-      1297           139          3145.99           1.11       0.72
      1262-    -15206           147         -2005.93          -0.49       0.00
------------------------------------------------------------------------------------
   3570624-    -15206          1398        143495.14           8.60      62.52
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           139        439960.71          22.17       86.33
      1.87-      1.60           139        201497.87          13.10       76.26
      1.60-      1.34           139        236728.11          11.77       79.86
      1.34-      1.21           139         97936.18           7.77       66.91
      1.21-      1.10           139        158831.44          10.42       75.54
      1.10-      1.02           139        107230.40           7.41       77.70
      1.02-      0.93           139         73035.27           4.82       56.83
      0.93-      0.87           139         45476.75           3.60       46.76
      0.87-      0.82           139         52392.56           3.25       34.53
      0.82-      0.73           147         28481.61           2.04       26.53
------------------------------------------------------------------------------------
      6.42-      0.73          1398        143495.14           8.60       62.52
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           139        439960.71          22.17       86.33
      6.42-      1.60           278        320729.29          17.64       81.29
      6.42-      1.34           417        292728.90          15.68       80.82
      6.42-      1.21           556        244030.72          13.70       77.34
      6.42-      1.10           695        226990.86          13.05       76.98
      6.42-      1.02           834        207030.79          12.11       77.10
      6.42-      0.93           973        187888.57          11.07       74.20
      6.42-      0.87          1112        170087.09          10.13       70.77
      6.42-      0.82          1251        157009.92           9.37       66.75
      6.42-      0.73          1398        143495.14           8.60       62.52
------------------------------------------------------------------------------------
      6.42-      0.73          1398        143495.14           8.60       62.52
 
Scale applied to data: s=0.280 (maximum obs:3570623.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.123; Rsigma      0.066:  data 1398  -> merged 266
With outlier rejection...
Rint      0.104; Rsigma      0.066:  data 1356  -> merged 266
Rejected total: 42, method kkm 39, method Blessing 3

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.860), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727267, 6.429864


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    1.87       20       21     7.50    95.24      150
   1.85 -    1.44       21       21     9.48   100.00      199
   1.43 -    1.24       21       21     7.67   100.00      161
   1.23 -    1.14       21       21     6.48   100.00      136
   1.12 -    1.04       21       21     6.33   100.00      133
   1.04 -    0.96       21       21     5.14   100.00      108
   0.96 -    0.92       21       21     4.52   100.00       95
   0.92 -    0.88       21       21     4.24   100.00       89
   0.88 -    0.85       21       21     3.76   100.00       79
   0.84 -    0.80       29       29     3.93   100.00      114
 ---------------------------------------------------------------
  12.88 -    0.80      217      218     5.82    99.54     1264
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:08:59 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865843   3.865420  12.863094  90.0794  90.0464  89.9956 

    1356 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.45


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    680    674    682    671   1018    914    908   1356


N (int>3sigma) =      0    421    417    464    384    651    556    555    841


Mean intensity =    0.0   40.9   37.6   28.1   17.7   35.5   41.2   41.0   39.2


Mean int/sigma =    0.0    8.9    8.4    7.8    5.3    8.4    8.5    8.5    8.5

Lattice type: P chosen          Volume:       192.21

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.865    3.866   12.863   89.95   89.92   90.00 

Niggli form:     a.a =    14.941      b.b =    14.945      c.c =   165.459
                 b.c =     0.040      a.c =     0.069      a.b =     0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.080    TETRAGONAL P-lattice R(int) = 0.104 [  1090] Vol =    192.2
Cell:    3.865   3.866  12.863   89.95   89.92   90.00    Volume:       192.21
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.080  ORTHORHOMBIC C-lattice R(int) = 0.104 [  1045] Vol =    384.4
Cell:    5.467   5.467  12.863   90.02   89.91   89.99    Volume:       384.43
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.080  ORTHORHOMBIC P-lattice R(int) = 0.102 [  1051] Vol =    192.2
Cell:    3.865   3.866  12.863   89.95   89.92   90.00    Volume:       192.21
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.100 [   842] Vol =    192.2
Cell:    5.467   5.467  12.863   90.02   90.09   90.01    Volume:       384.43
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.100 [   842] Vol =    192.2
Cell:    5.467   5.467  12.863   89.98   90.09   89.99    Volume:       384.43
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.040    MONOCLINIC P-lattice R(int) = 0.095 [   884] Vol =    192.2
Cell:    3.865   3.866  12.863   90.05   90.08   90.00    Volume:       192.21
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.080    MONOCLINIC P-lattice R(int) = 0.095 [   912] Vol =    192.2
Cell:    3.865  12.863   3.866   89.95   90.00   90.08    Volume:       192.21
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.069    MONOCLINIC P-lattice R(int) = 0.097 [   868] Vol =    192.2
Cell:    3.866   3.865  12.863   90.08   90.05   90.00    Volume:       192.21
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.085 [   612] Vol =    192.2
Cell:    3.865   3.866  12.863   89.95   89.92   90.00    Volume:       192.21
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    674    680    682    671   1018    914    908   1356


N (int>3sigma) =      0    417    421    464    384    651    556    555    841


Mean intensity =    0.0   37.6   40.9   28.1   17.7   35.5   41.2   41.0   39.2


Mean int/sigma =    0.0    8.4    8.9    7.8    5.3    8.4    8.5    8.5    8.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.047 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        13    20    33     9   230   216   214   147
 N I>3s    9    15     0     0   170   145   137    84
 <I>    67.6  55.7  -0.1   0.3  37.7  46.8  22.7  31.8
 <I/s>  10.5  11.6  -0.1   0.4  10.6  11.1   6.7   6.9


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.104     1066
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.107     1126

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865420   3.865843  12.863094  89.9536  89.9206  89.9956
ZERR    1.00   0.000732   0.000732   0.002669   0.0161   0.0161   0.0154
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3364238-  308423      174      163       26    6.3    779442.52    31.19    0.075    0.074
   307501-  117520      164      156       26    6.0    198694.10    14.78    0.113    0.116
   116056-   80804      146      142       26    5.5    100116.98     9.95    0.176    0.174
    79538-   43369      145      137       26    5.3     57044.15     6.87    0.172    0.190
    43154-   26481      132      126       26    4.8     34368.66     4.93    0.218    0.212
    25775-   16781      138      137       26    5.3     21798.76     3.78    0.249    0.273
    16771-    9165      122      121       26    4.7     11821.69     2.53    0.333    0.383
     9074-    4439      114      113       26    4.3      6419.10     1.69    0.334    0.410
     4344-    1007      130      129       26    5.0      2547.98     0.83    0.644    1.041
      763-   -5964      133      132       32    4.1      -875.70    -0.18    0.938    2.255
------------------------------------------------------------------------------------------
  3364238-   -5964     1398     1356      266    5.1    139943.09     8.45    0.104    0.108
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      217      211       27             7.8    338541.21    18.70    0.058    0.061     0.030
1.69-1.30      239      234       26             9.0    203722.03    11.11    0.105    0.093     0.050
1.29-1.15      174      172       26             6.6     90756.46     7.35    0.164    0.177     0.087
1.15-1.04      177      170       26             6.5    162766.78     9.95    0.138    0.156     0.072
1.03-0.94      135      129       26             5.0     68585.20     5.00    0.154    0.130     0.127
0.94-0.90      118      113       26             4.3     55831.65     4.15    0.192    0.203     0.150
0.89-0.86      109      105       26             4.0     56022.46     3.33    0.107    0.081     0.148
0.86-0.81      109      105       27             3.9     35064.27     2.76    0.154    0.166     0.230
0.81-0.77       77       74       26             2.8     16944.55     1.41    0.191    0.158     0.358
0.77-0.73       43       43       30             1.4     32668.46     2.44    0.184    0.184     0.256
------------------------------------------------------------------------------------------------------
 inf-0.73     1398     1356      266             5.1    139943.09     8.45    0.104    0.108     0.066
 inf-0.80     1304     1264      217             5.8    148381.11     8.92    0.103    0.106     0.063
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      211       28       27   96.4      7.8    338541.21    54.35    0.058    0.011
1.69-1.30      234       26       26  100.0      9.0    203722.03    31.65    0.105    0.018
1.29-1.15      172       26       26  100.0      6.6     90756.46    19.03    0.164    0.036
1.15-1.04      170       26       26  100.0      6.5    162766.78    25.36    0.138    0.029
1.03-0.94      129       26       26  100.0      5.0     68585.20    11.03    0.154    0.052
0.94-0.90      113       26       26  100.0      4.3     55831.65     9.05    0.192    0.077
0.89-0.86      105       26       26  100.0      4.0     56022.46     6.17    0.107    0.065
0.86-0.81      105       27       27  100.0      3.9     35064.27     5.34    0.154    0.119
0.81-0.77       74       31       26   83.9      2.8     16944.55     2.35    0.191    0.185
0.77-0.73       43       48       30   62.5      1.4     32668.46     3.23    0.184    0.161
--------------------------------------------------------------------------------------------
 inf-0.73     1356      290      266   91.7      5.1    139943.09    22.44    0.104    0.034
 inf-0.80     1264      218      217   99.5      5.8    148381.11    23.85    0.103    0.031
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095254    0.057400   -0.043811   (  0.000031    0.000039    0.000013 )
      -0.067330   -0.139245   -0.029742   (  0.000027    0.000035    0.000012 )
      -0.141625    0.104823   -0.015384   (  0.000028    0.000036    0.000012 )
   M - matrix:
       0.033664   -0.000003    0.000008   (  0.000011    0.000008    0.000003 )
      -0.000003    0.033672    0.000014   (  0.000008    0.000013    0.000003 )
       0.000008    0.000014    0.003041   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095254    0.057400   -0.043811   (  0.000031    0.000039    0.000013 )
      -0.067330   -0.139245   -0.029742   (  0.000027    0.000035    0.000012 )
      -0.141625    0.104823   -0.015384   (  0.000028    0.000036    0.000012 )
   M - matrix:
       0.033659    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033659    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8658(7)  3.8654(7) 12.863(3)        
      90.079(16) 90.046(16) 89.996(15) 
      V = 192.21(6) 
    unit cell:
       3.8661(4)  3.8661(4) 12.860(3)       
      90.0       90.0       90.0      
      V = 192.21(5) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - -40.000,50 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=1507812.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2317.0000 max=24912.0000
PROFFIT INFO: num of signal pixels: min=295 max=3114
PROFFIT INFO: Inet: min=-10341.3799 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=179.59
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      226     506     744     898    1042    1392    1884    2364    2650    2782    2796
Percent      8.1    18.1    26.6    32.1    37.3    49.8    67.4    84.5    94.8    99.5   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1399    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1399    100.00%
Overall                   0.02% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    409440           139       1004823.06          68.89     100.00
    409252-    181674           139        272834.01          35.81     100.00
    181223-    103267           139        134455.59          22.39     100.00
    102685-     58230           139         78559.74          15.32     100.00
     58007-     33657           139         44199.98           9.86     100.00
     33513-     19747           139         25967.85           6.96      99.28
     19716-      9968           139         14457.15           4.05      58.99
      9960-      4994           139          7299.89           2.21      20.86
      4936-      1263           139          3014.45           1.01       3.60
      1187-    -10341           147         -1730.71          -0.43       0.00
------------------------------------------------------------------------------------
   4926351-    -10341          1398        157471.83          16.51      67.88
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           139        506745.87          44.61       86.33
      1.87-      1.60           139        216261.23          25.87       86.33
      1.60-      1.34           139        257652.41          23.03       83.45
      1.34-      1.21           139        108089.35          14.90       70.50
      1.21-      1.10           139        174101.26          20.29       79.86
      1.10-      1.02           139        111246.57          13.95       85.61
      1.02-      0.93           139         75749.92           8.60       62.59
      0.93-      0.87           139         47842.69           6.18       50.36
      0.87-      0.82           139         57507.65           5.38       42.45
      0.82-      0.73           147         27028.84           3.05       33.33
------------------------------------------------------------------------------------
      6.42-      0.73          1398        157471.83          16.51       67.88
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:08:59 2017
Sorting 1398 observations
86 unique observations with >     7.00 F2/sig(F2)
1398 observations in 3 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       1      47     256
Total number of frames 256
Maximum number of 86 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1398 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      33      71
    3       0      15      87
Total number of frames 87
Number of detector regions 16
Observations within the detector region: min=44 (region #14), max=138 (region #4), average=87.4
749 observations >     7.00 F2/sig(F2)
749 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0      15      86
Total number of frames 86
Observations within the detector region: min=17 (region #15), max=77 (region #9), average=46.8
Removing 'redundancy=1' reflections
Average redundancy: 7.8 (Out of 749 removed 10 = 739, unique = 95)
739 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0      15      86
Total number of frames 86
Observations within the detector region: min=17 (region #15), max=75 (region #9), average=46.2
95 unique data precomputed (should be 95)
95 unique data with 739 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 7.8 (Out of 739 removed 0 = 739, unique = 95)
95 unique data precomputed (should be 95)
95 unique data with 739 observations
RMS deviation of equivalent data = 0.24186
Rint = 0.17899
3 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.17364,  wR=   0.25666
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14703,  wR=   0.22216,  Acormin=0.614,  Acormax=1.228, Acor_av=0.857
 F test:    Probability=1.000, F=     1.384
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13482,  wR=   0.21415,  Acormin=0.543,  Acormax=1.291, Acor_av=0.861
 F test:    Probability=0.983, F=     1.184
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13634,  wR=   0.21474,  Acormin=0.461,  Acormax=1.482, Acor_av=0.729
 F test:    Probability=0.000, F=     0.969
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.13148,  wR=   0.21062,  Acormin=0.443,  Acormax=1.464, Acor_av=0.702
 F test:    Probability=0.673, F=     1.037
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.13725,  wR=   0.21590,  Acormin=0.313,  Acormax=1.215, Acor_av=0.565
 F test:    Probability=0.000, F=     0.941
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.13148,  wR=   0.20168,  Acormin=0.329,  Acormax=1.931, Acor_av=0.624
 F test:    Probability=0.597, F=     1.020
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.12123,  wR=   0.19381,  Acormin=0.290,  Acormax=1.851, Acor_av=0.605
 F test:    Probability=0.986, F=     1.194
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11710,  wR=   0.18922,  Acormin=0.214,  Acormax=1.056, Acor_av=0.494
 F test:    Probability=0.998, F=     1.265
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.10073,  wR=   0.16693,  Acormin=0.145,  Acormax=1.245, Acor_av=0.412
 F test:    Probability=1.000, F=     1.678
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10986,  wR=   0.17533,  Acormin=0.303,  Acormax=2.264, Acor_av=0.614
 F test:    Probability=1.000, F=     1.420
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11076,  wR=   0.17625,  Acormin=0.293,  Acormax=2.009, Acor_av=0.578
 F test:    Probability=1.000, F=     1.390
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09468,  wR=   0.15953,  Acormin=0.218,  Acormax=0.985, Acor_av=0.410
 F test:    Probability=1.000, F=     1.880
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08891,  wR=   0.14795,  Acormin=0.205,  Acormax=1.152, Acor_av=0.440
 F test:    Probability=1.000, F=     2.092
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08170,  wR=   0.13673,  Acormin=0.218,  Acormax=1.081, Acor_av=0.470
 F test:    Probability=1.000, F=     2.413

Final absorption model (ne=2, no=1):
   Rint=   0.13482, Acormin=0.543, Acormax=1.291, Acor_av=0.861

Combined refinement in use
Rint:    0.19169
There are 86 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00736
Absorption correction model - max even order: 2, max odd order: 1 (8 parameters)
Refinement control: 117 pars with 6903 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.24186
Using Levenberg-Marquardt:    0.00010
New wR=   0.15236
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17899 with corrections    0.11075
Rint for all data:        0.19169 with corrections    0.12619
1 observations identified as outliers and rejected
Cycle 2
wR=   0.15039
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
New wR=   0.54656
Using Levenberg-Marquardt:    0.01000
New wR=   0.15046
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17743 with corrections    0.10970
Rint for all data:        0.19169 with corrections    0.12619
Final wR=   0.15046
Final frame scales: Min=  0.5764 Max=  1.3177
Final detector scales: Min=  0.9310 Max=  1.0438
Final absorption correction factors: Amin=  0.5058 Amax=  1.5777
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-13361.3682 max=3565912.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=502.2585 max=26193.1348

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/3 frame:2/110
1398 reflections read from tmp file
263 reflections are rejected (238 as outliers, 25 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     21     26     19     20     19     18     10      8     36

Initial Chi^2=   1.90015
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.97756
Current error model SIG(F2)^2 = 229.26*I_RAW +  66.60*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99564
Current error model SIG(F2)^2 = 212.52*I_RAW +  80.68*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99897
Current error model SIG(F2)^2 = 208.33*I_RAW +  84.98*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99974
Current error model SIG(F2)^2 = 207.24*I_RAW +  86.17*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99993
Current error model SIG(F2)^2 = 206.95*I_RAW +  86.49*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99993
Final error model SIG(F2)^2 = 206.95*I_RAW +  86.49*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3565912-    394464           139        903276.92          31.23     100.00
    392852-    178158           139        260178.90          16.88     100.00
    176536-     98604           139        125260.31          10.59     100.00
     98297-     53266           139         76376.54           7.71     100.00
     52888-     31877           139         42448.59           5.36      97.12
     31665-     19288           139         25499.19           4.27      79.14
     19099-      9830           139         14286.18           2.75      31.65
      9768-      4895           139          7189.38           1.88       8.63
      4886-      1354           139          3129.41           1.09       0.72
      1203-    -13361           147         -1937.67          -0.48       0.00
------------------------------------------------------------------------------------
   3565912-    -13361          1398        144726.66           8.08      61.37
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           139        446935.76          20.77       86.33
      1.87-      1.60           139        203683.32          12.29       76.26
      1.60-      1.34           139        239484.29          11.05       79.14
      1.34-      1.21           139         98310.00           7.30       65.47
      1.21-      1.10           139        159903.67           9.79       75.54
      1.10-      1.02           139        108376.65           6.98       76.26
      1.02-      0.93           139         72390.39           4.55       54.68
      0.93-      0.87           139         45039.56           3.41       46.04
      0.87-      0.82           139         51723.74           3.08       33.09
      0.82-      0.73           147         28129.88           1.94       23.13
------------------------------------------------------------------------------------
      6.42-      0.73          1398        144726.66           8.08       61.37
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           139        446935.76          20.77       86.33
      6.42-      1.60           278        325309.54          16.53       81.29
      6.42-      1.34           417        296701.12          14.70       80.58
      6.42-      1.21           556        247103.34          12.85       76.80
      6.42-      1.10           695        229663.41          12.24       76.55
      6.42-      1.02           834        209448.95          11.36       76.50
      6.42-      0.93           973        189869.15          10.39       73.38
      6.42-      0.87          1112        171765.45           9.52       69.96
      6.42-      0.82          1251        158427.48           8.80       65.87
      6.42-      0.73          1398        144726.66           8.08       61.37
------------------------------------------------------------------------------------
      6.42-      0.73          1398        144726.66           8.08       61.37
 
Scale applied to data: s=0.280 (maximum obs:3565912.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.126; Rsigma      0.069:  data 1398  -> merged 203
With outlier rejection...
Rint      0.113; Rsigma      0.069:  data 1373  -> merged 203
Rejected total: 25, method kkm 23, method Blessing 2

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.860), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727267, 6.429866


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    2.14       15       16     7.13    93.75      107
   2.08 -    1.60       16       16    11.50   100.00      184
   1.55 -    1.29       16       16    10.06   100.00      161
   1.29 -    1.18       16       16     9.69   100.00      155
   1.17 -    1.07       16       16     8.19   100.00      131
   1.06 -    0.97       16       16     8.94   100.00      143
   0.97 -    0.93       16       16     6.63   100.00      106
   0.93 -    0.88       16       16     5.88   100.00       94
   0.88 -    0.84       16       16     5.88   100.00       94
   0.84 -    0.80       19       19     5.53   100.00      105
 ---------------------------------------------------------------
  12.88 -    0.80      162      163     7.90    99.39     1280
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:08:59 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865843   3.865420  12.863094  90.0794  90.0464  89.9956 

    1356 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.45


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    680    674    682    671   1018    914    908   1356


N (int>3sigma) =      0    421    417    464    384    651    556    555    841


Mean intensity =    0.0   40.9   37.6   28.1   17.7   35.5   41.2   41.0   39.2


Mean int/sigma =    0.0    8.9    8.4    7.8    5.3    8.4    8.5    8.5    8.5

Lattice type: P chosen          Volume:       192.21

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.865    3.866   12.863   89.95   89.92   90.00 

Niggli form:     a.a =    14.941      b.b =    14.945      c.c =   165.459
                 b.c =     0.040      a.c =     0.069      a.b =     0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.080    TETRAGONAL P-lattice R(int) = 0.104 [  1090] Vol =    192.2
Cell:    3.865   3.866  12.863   89.95   89.92   90.00    Volume:       192.21
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.080  ORTHORHOMBIC C-lattice R(int) = 0.104 [  1045] Vol =    384.4
Cell:    5.467   5.467  12.863   90.02   89.91   89.99    Volume:       384.43
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.080  ORTHORHOMBIC P-lattice R(int) = 0.102 [  1051] Vol =    192.2
Cell:    3.865   3.866  12.863   89.95   89.92   90.00    Volume:       192.21
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.100 [   842] Vol =    192.2
Cell:    5.467   5.467  12.863   90.02   90.09   90.01    Volume:       384.43
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.100 [   842] Vol =    192.2
Cell:    5.467   5.467  12.863   89.98   90.09   89.99    Volume:       384.43
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.040    MONOCLINIC P-lattice R(int) = 0.095 [   884] Vol =    192.2
Cell:    3.865   3.866  12.863   90.05   90.08   90.00    Volume:       192.21
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.080    MONOCLINIC P-lattice R(int) = 0.095 [   912] Vol =    192.2
Cell:    3.865  12.863   3.866   89.95   90.00   90.08    Volume:       192.21
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.069    MONOCLINIC P-lattice R(int) = 0.097 [   868] Vol =    192.2
Cell:    3.866   3.865  12.863   90.08   90.05   90.00    Volume:       192.21
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.085 [   612] Vol =    192.2
Cell:    3.865   3.866  12.863   89.95   89.92   90.00    Volume:       192.21
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    674    680    682    671   1018    914    908   1356


N (int>3sigma) =      0    417    421    464    384    651    556    555    841


Mean intensity =    0.0   37.6   40.9   28.1   17.7   35.5   41.2   41.0   39.2


Mean int/sigma =    0.0    8.4    8.9    7.8    5.3    8.4    8.5    8.5    8.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.047 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        13    20    33     9   230   216   214   147
 N I>3s    9    15     0     0   170   145   137    84
 <I>    67.6  55.7  -0.1   0.3  37.7  46.8  22.7  31.8
 <I/s>  10.5  11.6  -0.1   0.4  10.6  11.1   6.7   6.9


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.104     1066
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.107     1126

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865420   3.865843  12.863094  89.9536  89.9206  89.9956
ZERR    1.00   0.000732   0.000732   0.002669   0.0161   0.0161   0.0154
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3424136-  291492      201      193       25    7.7    717027.40    27.56    0.081    0.075
   279479-  104573      208      202       25    8.1    157964.47    12.36    0.131    0.149
   100734-   52580      173      170       25    6.8     75788.17     7.43    0.226    0.232
    52067-   25936      185      182       25    7.3     37844.02     4.79    0.250    0.288
    25897-   13043      181      179       25    7.2     19610.56     3.40    0.256    0.299
    12289-    5967      141      140       25    5.6      8626.37     1.94    0.356    0.505
     5839-    1886      141      140       25    5.6      3690.98     1.15    0.482    0.701
     1782-   -4032      168      167       28    6.0      -228.07    -0.05    0.954    2.598
------------------------------------------------------------------------------------------
  3424136-   -4032     1398     1373      203    6.8    142216.56     8.00    0.113    0.114
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      217      212       25             8.5    343063.53    17.52    0.054    0.056     0.032
1.69-1.27      260      257       25            10.3    196423.41    10.10    0.111    0.093     0.054
1.26-1.07      241      238       25             9.5    135280.00     8.62    0.172    0.219     0.077
1.07-0.96      209      206       25             8.2     99050.60     6.31    0.155    0.144     0.104
0.96-0.89      159      155       25             6.2     52028.10     3.84    0.244    0.270     0.169
0.89-0.83      144      141       25             5.6     51026.09     2.94    0.126    0.120     0.164
0.82-0.77      115      111       25             4.4     24945.51     1.90    0.220    0.213     0.300
0.77-0.73       53       53       28             1.9     26868.12     1.94    0.210    0.213     0.295
------------------------------------------------------------------------------------------------------
 inf-0.73     1398     1373      203             6.8    142216.56     8.00    0.113    0.114     0.069
 inf-0.80     1304     1280      162             7.9    150753.28     8.44    0.112    0.111     0.066
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      212       26       25   96.2      8.5    343063.53    52.62    0.054    0.011
1.69-1.27      257       25       25  100.0     10.3    196423.41    35.19    0.111    0.019
1.26-1.07      238       25       25  100.0      9.5    135280.00    27.21    0.172    0.027
1.07-0.96      206       25       25  100.0      8.2     99050.60    19.16    0.155    0.037
0.96-0.89      155       25       25  100.0      6.2     52028.10    10.23    0.244    0.072
0.89-0.83      141       25       25  100.0      5.6     51026.09     6.48    0.126    0.067
0.82-0.77      111       26       25   96.2      4.4     24945.51     4.04    0.220    0.138
0.77-0.73       53       33       28   84.8      1.9     26868.12     2.93    0.210    0.197
--------------------------------------------------------------------------------------------
 inf-0.73     1373      210      203   96.7      6.8    142216.56    24.56    0.113    0.031
 inf-0.80     1280      163      162   99.4      7.9    150753.28    26.10    0.112    0.026
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:10:46 2017)
ID: 2156; threads 26; handles 891; mem 411968.00 (811488.00)kB; time: 2d 21h 35m 29s

MEMORY INFO: Memory PF:979.0, Ph:991.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.2,peak PF: 507.8, WS: 225.9, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:10:46 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000031    0.000039    0.000013 )
      -0.061217   -0.141574   -0.029603   (  0.000027    0.000035    0.000012 )
      -0.144765    0.099426   -0.015623   (  0.000028    0.000036    0.000012 )
      3.86872 (    0.00073 )     3.86925 (    0.00074 )    12.88557 (    0.00268 )
     89.93104 (    0.01613 )    89.70881 (    0.01603 )    89.99474 (    0.01538 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini)
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Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:10:46 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000031    0.000039    0.000013 )
      -0.061217   -0.141574   -0.029603   (  0.000027    0.000035    0.000012 )
      -0.144765    0.099426   -0.015623   (  0.000028    0.000036    0.000012 )
   M - matrix:
       0.033664   -0.000003    0.000008   (  0.000011    0.000008    0.000003 )
      -0.000003    0.033672    0.000014   (  0.000008    0.000013    0.000003 )
       0.000008    0.000014    0.003041   (  0.000003    0.000003    0.000001 )
    unit cell:
       3.8687(7)  3.8692(7) 12.886(3)        
      89.931(16) 89.709(16) 89.995(15) 
      V = 192.88(6) 
    unit cell:
       3.8661(4)  3.8661(4) 12.860(3)       
      90.0       90.0       90.0      
      V = 192.21(5) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_51.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.rpb
PROFFITPEAK info: 258 peaks in the peak location table
UB fit with 86 obs out of 107 (total:107,skipped:0) (80.37%)
   UB - matrix:
       0.095608    0.057172   -0.043650   (  0.000172    0.000239    0.000058 )
      -0.067366   -0.138269   -0.029902   (  0.000162    0.000225    0.000055 )
      -0.140895    0.104703   -0.015173   (  0.000208    0.000290    0.000071 )
   M - matrix:
       0.033530    0.000029   -0.000021   (  0.000071    0.000059    0.000015 )
       0.000029    0.033350    0.000050   (  0.000059    0.000091    0.000017 )
      -0.000021    0.000050    0.003030   (  0.000015    0.000017    0.000006 )
    unit cell:
       3.874(5)  3.884(5) 12.886(14)       
      90.29(9)  89.88(9)  90.05(10)  
      V = 193.9(4) 
UB fit with 86 obs out of 107 (total:107,skipped:0) (80.37%)
   UB - matrix:
       0.095608    0.057172   -0.043650   (  0.000172    0.000239    0.000058 )
      -0.067366   -0.138269   -0.029902   (  0.000162    0.000225    0.000055 )
      -0.140895    0.104703   -0.015173   (  0.000208    0.000290    0.000071 )
   M - matrix:
       0.033530    0.000029   -0.000021   (  0.000071    0.000059    0.000015 )
       0.000029    0.033350    0.000050   (  0.000059    0.000091    0.000017 )
      -0.000021    0.000050    0.003030   (  0.000015    0.000017    0.000006 )
    unit cell:
       3.874(5)  3.884(5) 12.886(14)       
      90.29(9)  89.88(9)  90.05(10)  
      V = 193.9(4) 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
   UB - matrix:
       0.095362    0.057457   -0.043671   (  0.000153    0.000203    0.000056 )
      -0.067497   -0.138240   -0.029901   (  0.000152    0.000202    0.000055 )
      -0.141104    0.105011   -0.015186   (  0.000203    0.000270    0.000074 )
   M - matrix:
       0.033560   -0.000007   -0.000004   (  0.000068    0.000055    0.000015 )
      -0.000007    0.033439    0.000030   (  0.000055    0.000083    0.000016 )
      -0.000004    0.000030    0.003032   (  0.000015    0.000016    0.000006 )
UB fit with 94 obs out of 107 (total:107,skipped:0) (87.85%)
    unit cell:
       3.872(4)  3.879(4) 12.882(13)       
      90.17(9)  89.98(9)  89.99(9)   
      V = 193.5(4) 
UB fit with 94 obs out of 107 (total:107,skipped:0) (87.85%)
   UB - matrix:
       0.095362    0.057457   -0.043671   (  0.000153    0.000203    0.000056 )
      -0.067497   -0.138240   -0.029901   (  0.000152    0.000202    0.000055 )
      -0.141104    0.105011   -0.015186   (  0.000203    0.000270    0.000074 )
   M - matrix:
       0.033560   -0.000007   -0.000004   (  0.000068    0.000055    0.000015 )
      -0.000007    0.033439    0.000030   (  0.000055    0.000083    0.000016 )
      -0.000004    0.000030    0.003032   (  0.000015    0.000016    0.000006 )
    unit cell:
       3.872(4)  3.879(4) 12.882(13)       
      90.17(9)  89.98(9)  89.99(9)   
      V = 193.5(4) 
OTKP changes: 53 1 1 1 
OTKP changes: 53 1 1 1 
OTKP changes: 53 1 1 1 
OTKP changes: 53 1 1 1 
OTKP changes: 53 1 1 1 
OTKP changes: 53 1 1 1 
107 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"
Run 3 Omega scan: (-90.000 - -15.000,75 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 544 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095362    0.057457   -0.043671   (  0.000153    0.000203    0.000056 )
      -0.067497   -0.138240   -0.029901   (  0.000152    0.000202    0.000055 )
      -0.141104    0.105011   -0.015186   (  0.000203    0.000270    0.000074 )
   M - matrix:
       0.033560   -0.000007   -0.000004   (  0.000068    0.000055    0.000015 )
      -0.000007    0.033439    0.000030   (  0.000055    0.000083    0.000016 )
      -0.000004    0.000030    0.003032   (  0.000015    0.000016    0.000006 )
UB fit with 94 obs out of 107 (total:107,skipped:0) (87.85%)
    unit cell:
       3.872(4)  3.879(4) 12.882(13)       
      90.17(9)  89.98(9)  89.99(9)   
      V = 193.5(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095362    0.057457   -0.043671   (  0.000153    0.000203    0.000056 )
      -0.067497   -0.138240   -0.029901   (  0.000152    0.000202    0.000055 )
      -0.141104    0.105011   -0.015186   (  0.000203    0.000270    0.000074 )
   M - matrix:
       0.033560   -0.000007   -0.000004   (  0.000068    0.000055    0.000015 )
      -0.000007    0.033439    0.000030   (  0.000055    0.000083    0.000016 )
      -0.000004    0.000030    0.003032   (  0.000015    0.000016    0.000006 )
UB fit with 94 obs out of 107 (total:107,skipped:0) (87.85%)
    unit cell:
       3.872(4)  3.879(4) 12.882(13)       
      90.17(9)  89.98(9)  89.99(9)   
      V = 193.5(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.rpb
66 of 194 peaks identified as outliers and rejected
128 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
128 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3.tabbin file
128 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    1.425 ( 0.253)   |    0.739 ( 0.073)   |    3.688 ( 0.799)   |
  2.47- 1.87  |        13    |    1.652 ( 0.363)   |    0.773 ( 0.112)   |    3.629 ( 0.677)   |
  1.87- 1.69  |        13    |    1.972 ( 0.440)   |    0.807 ( 0.136)   |    3.340 ( 0.913)   |
  1.66- 1.48  |        13    |    1.951 ( 0.480)   |    0.796 ( 0.113)   |    3.652 ( 0.766)   |
  1.48- 1.28  |        13    |    2.325 ( 0.526)   |    0.781 ( 0.128)   |    3.462 ( 1.030)   |
  1.26- 1.17  |        13    |    1.997 ( 0.346)   |    0.774 ( 0.128)   |    3.010 ( 0.955)   |
  1.15- 1.04  |        13    |    2.161 ( 0.682)   |    0.723 ( 0.185)   |    2.931 ( 1.225)   |
  1.04- 0.93  |        14    |    1.930 ( 0.630)   |    0.703 ( 0.125)   |    2.918 ( 1.226)   |
  0.93- 0.86  |        13    |    1.676 ( 0.424)   |    0.659 ( 0.125)   |    3.166 ( 0.874)   |
  0.83- 0.74  |        10    |    1.732 ( 0.426)   |    0.783 ( 0.165)   |    3.255 ( 1.351)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       128    |    1.886 ( 0.538)   |    0.753 ( 0.139)   |    3.303 ( 1.037)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
UB fit with 125 obs out of 128 (total:128,skipped:0) (97.66%)
   UB - matrix:
       0.094967    0.057766   -0.043762   (  0.000073    0.000097    0.000026 )
      -0.067754   -0.138302   -0.029965   (  0.000075    0.000100    0.000027 )
      -0.141184    0.105290   -0.015258   (  0.000088    0.000117    0.000032 )
   M - matrix:
       0.033542   -0.000009    0.000029   (  0.000030    0.000025    0.000007 )
      -0.000009    0.033550    0.000010   (  0.000025    0.000039    0.000008 )
       0.000029    0.000010    0.003046   (  0.000007    0.000008    0.000003 )
    unit cell:
       3.873(2)  3.872(2) 12.852(6)       
      90.06(4)  90.16(4)  89.98(4)  
      V = 192.75(17) 
OTKP changes: 126 1 1 1 
OTKP changes: 126 1 1 1 
   No constraint
   UB - matrix:
       0.095039    0.058032   -0.043884   (  0.000075    0.000101    0.000027 )
      -0.067990   -0.138421   -0.030056   (  0.000075    0.000102    0.000028 )
      -0.141665    0.105710   -0.015297   (  0.000082    0.000111    0.000030 )
   M - matrix:
       0.033724   -0.000049    0.000040   (  0.000029    0.000024    0.000007 )
      -0.000049    0.033703   -0.000003   (  0.000024    0.000038    0.000008 )
       0.000040   -0.000003    0.003063   (  0.000007    0.000008    0.000003 )
   Constraint
   UB - matrix:
       0.095039    0.058032   -0.043884   (  0.000075    0.000101    0.000027 )
      -0.067990   -0.138421   -0.030056   (  0.000075    0.000102    0.000028 )
      -0.141665    0.105710   -0.015297   (  0.000082    0.000111    0.000030 )
   M - matrix:
       0.033715    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033715    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003054   (  0.000000    0.000000    0.000001 )
UB fit with 126 obs out of 128 (total:128,skipped:0) (98.44%)
    unit cell:
       3.862(2)  3.864(2) 12.816(6)       
      89.98(4)  90.22(4)  89.92(4)  
      V = 191.25(17) 
    unit cell:
       3.8612(5)  3.8612(5) 12.828(3)       
      90.0       90.0       90.0      
      V = 191.25(5) 

*** 3D peak analysis started - run 3 (2nd cycle) ***
Run 3 Omega scan: (-90.000 - -15.000,75 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 539 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095039    0.058032   -0.043884   (  0.000075    0.000101    0.000027 )
      -0.067990   -0.138421   -0.030056   (  0.000075    0.000102    0.000028 )
      -0.141665    0.105710   -0.015297   (  0.000082    0.000111    0.000030 )
   M - matrix:
       0.033724   -0.000049    0.000040   (  0.000029    0.000024    0.000007 )
      -0.000049    0.033703   -0.000003   (  0.000024    0.000038    0.000008 )
       0.000040   -0.000003    0.003063   (  0.000007    0.000008    0.000003 )
   Constraint
   UB - matrix:
       0.095039    0.058032   -0.043884   (  0.000075    0.000101    0.000027 )
      -0.067990   -0.138421   -0.030056   (  0.000075    0.000102    0.000028 )
      -0.141665    0.105710   -0.015297   (  0.000082    0.000111    0.000030 )
   M - matrix:
       0.033715    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033715    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003054   (  0.000000    0.000000    0.000001 )
UB fit with 126 obs out of 128 (total:128,skipped:0) (98.44%)
    unit cell:
       3.862(2)  3.864(2) 12.816(6)       
      89.98(4)  90.22(4)  89.92(4)  
      V = 191.25(17) 
    unit cell:
       3.8612(5)  3.8612(5) 12.828(3)       
      90.0       90.0       90.0      
      V = 191.25(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095039    0.058032   -0.043884   (  0.000075    0.000101    0.000027 )
      -0.067990   -0.138421   -0.030056   (  0.000075    0.000102    0.000028 )
      -0.141665    0.105710   -0.015297   (  0.000082    0.000111    0.000030 )
   M - matrix:
       0.033724   -0.000049    0.000040   (  0.000029    0.000024    0.000007 )
      -0.000049    0.033703   -0.000003   (  0.000024    0.000038    0.000008 )
       0.000040   -0.000003    0.003063   (  0.000007    0.000008    0.000003 )
   Constraint
   UB - matrix:
       0.095039    0.058032   -0.043884   (  0.000075    0.000101    0.000027 )
      -0.067990   -0.138421   -0.030056   (  0.000075    0.000102    0.000028 )
      -0.141665    0.105710   -0.015297   (  0.000082    0.000111    0.000030 )
   M - matrix:
       0.033715    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033715    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003054   (  0.000000    0.000000    0.000001 )
UB fit with 126 obs out of 128 (total:128,skipped:0) (98.44%)
    unit cell:
       3.862(2)  3.864(2) 12.816(6)       
      89.98(4)  90.22(4)  89.92(4)  
      V = 191.25(17) 
    unit cell:
       3.8612(5)  3.8612(5) 12.828(3)       
      90.0       90.0       90.0      
      V = 191.25(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.rpb
64 of 190 peaks identified as outliers and rejected
126 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
126 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3.tabbin file
126 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        13    |    1.396 ( 0.246)   |    0.772 ( 0.076)   |    3.849 ( 0.771)   |
  2.47- 1.91  |        13    |    1.646 ( 0.312)   |    0.765 ( 0.116)   |    3.676 ( 0.678)   |
  1.87- 1.68  |        13    |    1.897 ( 0.452)   |    0.812 ( 0.132)   |    3.538 ( 0.835)   |
  1.68- 1.60  |        13    |    1.993 ( 0.437)   |    0.801 ( 0.117)   |    3.784 ( 0.718)   |
  1.52- 1.34  |        13    |    2.506 ( 0.583)   |    0.814 ( 0.139)   |    3.637 ( 0.811)   |
  1.33- 1.17  |        13    |    1.973 ( 0.427)   |    0.792 ( 0.150)   |    2.996 ( 1.344)   |
  1.17- 1.14  |        13    |    2.183 ( 0.431)   |    0.711 ( 0.148)   |    3.062 ( 1.127)   |
  1.12- 1.00  |        13    |    2.002 ( 0.677)   |    0.698 ( 0.148)   |    2.924 ( 1.160)   |
  1.00- 0.86  |        13    |    2.041 ( 0.484)   |    0.718 ( 0.145)   |    3.369 ( 1.035)   |
  0.86- 0.74  |         9    |    1.607 ( 0.382)   |    0.695 ( 0.171)   |    3.076 ( 0.809)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       126    |    1.934 ( 0.548)   |    0.760 ( 0.142)   |    3.401 ( 1.013)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.6  |        50    |    1.248 ( 0.405)   |    0.814 ( 0.087)   |    3.556 ( 0.853)   |
 12.8-18.5  |        50    |    1.538 ( 0.622)   |    0.828 ( 0.100)   |    3.437 ( 0.968)   |
 19.0-23.4  |        50    |    1.430 ( 0.670)   |    0.792 ( 0.113)   |    3.311 ( 0.934)   |
 23.6-26.6  |        50    |    1.369 ( 0.605)   |    0.740 ( 0.112)   |    3.253 ( 0.949)   |
 26.6-29.7  |        50    |    1.479 ( 0.565)   |    0.688 ( 0.095)   |    3.001 ( 0.979)   |
 29.8-32.8  |        50    |    1.438 ( 0.646)   |    0.667 ( 0.105)   |    2.903 ( 0.984)   |
 32.8-35.5  |        50    |    1.430 ( 0.712)   |    0.672 ( 0.130)   |    2.989 ( 1.094)   |
 35.6-38.5  |        50    |    1.345 ( 0.601)   |    0.615 ( 0.096)   |    2.516 ( 1.093)   |
 38.8-42.9  |        50    |    1.440 ( 0.634)   |    0.617 ( 0.102)   |    2.821 ( 1.028)   |
 43.0-49.7  |        46    |    1.396 ( 0.557)   |    0.562 ( 0.129)   |    2.560 ( 0.910)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |       496    |    1.411 ( 0.612)   |    0.701 ( 0.138)   |    3.038 ( 1.037)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0005 b=1.02
 e2 dimension: a=-0.0115 b=1.38
 e3 dimension: a=-0.0072 b=1.27

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3612 lp-corr:      2755
Maximum peak integral for reflections I/sig<=    100 - raw:    392275 lp-corr:    148866
Maximum peak integral for reflections I/sig<=  10000 - raw:   2756655 lp-corr:    384700
PROFFITPEAK - Finished at Mon May 08 20:11:00 2017
PROFFITMAIN - Started at Mon May 08 20:11:00 2017
OTKP changes: 494 2 3 3 
OTKP changes: 494 2 3 3 
OTKP changes: 494 2 3 3 
   No constraint
   UB - matrix:
       0.095068    0.057330   -0.043754   (  0.000029    0.000037    0.000013 )
      -0.067361   -0.138826   -0.029695   (  0.000030    0.000038    0.000013 )
      -0.141419    0.104819   -0.015301   (  0.000030    0.000037    0.000013 )
   M - matrix:
       0.033575   -0.000022    0.000004   (  0.000011    0.000009    0.000003 )
      -0.000022    0.033547    0.000010   (  0.000009    0.000014    0.000003 )
       0.000004    0.000010    0.003030   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095068    0.057330   -0.043754   (  0.000029    0.000037    0.000013 )
      -0.067361   -0.138826   -0.029695   (  0.000030    0.000038    0.000013 )
      -0.141419    0.104819   -0.015301   (  0.000030    0.000037    0.000013 )
   M - matrix:
       0.033557    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033557    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003033   (  0.000000    0.000000    0.000001 )
UB fit with 495 obs out of 496 (total:496,skipped:0) (99.80%)
    unit cell:
       3.8710(7)  3.8726(8) 12.885(3)        
      90.058(17) 90.025(16) 89.963(16) 
      V = 193.16(7) 
    unit cell:
       3.8725(2)  3.8725(2) 12.8801(17)       
      90.0       90.0       90.0        
      V = 193.16(3) 
Run 1 has been already processed
Run 2 has been already processed

*** 3D integration started - run 3 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
UB fit with 126 obs out of 126 (total:126,skipped:0) (100.00%)
   UB - matrix:
       0.094745    0.057739   -0.043793   (  0.000078    0.000101    0.000028 )
      -0.068008   -0.138059   -0.029946   (  0.000076    0.000099    0.000027 )
      -0.141313    0.105455   -0.015248   (  0.000089    0.000116    0.000032 )
   M - matrix:
       0.033571   -0.000043    0.000042   (  0.000031    0.000025    0.000007 )
      -0.000043    0.033515   -0.000002   (  0.000025    0.000038    0.000008 )
       0.000042   -0.000002    0.003047   (  0.000007    0.000008    0.000003 )
    unit cell:
       3.871(2)  3.874(2) 12.850(6)       
      89.99(4)  90.24(4)  89.93(4)  
      V = 192.73(17) 
OTKP changes: 126 1 1 1 
OTKP changes: 126 1 1 1 
OTKP changes: 126 1 1 1 
   No constraint
   UB - matrix:
       0.094686    0.057491   -0.043717   (  0.000077    0.000099    0.000027 )
      -0.067920   -0.137884   -0.029899   (  0.000076    0.000098    0.000027 )
      -0.141139    0.105316   -0.015228   (  0.000092    0.000119    0.000033 )
   M - matrix:
       0.033499   -0.000056    0.000041   (  0.000031    0.000025    0.000007 )
      -0.000056    0.033408    0.000006   (  0.000025    0.000039    0.000008 )
       0.000041    0.000006    0.003037   (  0.000007    0.000008    0.000003 )
   Constraint
   UB - matrix:
       0.094686    0.057491   -0.043717   (  0.000077    0.000099    0.000027 )
      -0.067920   -0.137884   -0.029899   (  0.000076    0.000098    0.000027 )
      -0.141139    0.105316   -0.015228   (  0.000092    0.000119    0.000033 )
   M - matrix:
       0.033493    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033493    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003029   (  0.000000    0.000000    0.000001 )
UB fit with 126 obs out of 126 (total:126,skipped:0) (100.00%)
    unit cell:
       3.875(2)  3.881(2) 12.871(6)       
      90.03(4)  90.23(4)  89.90(4)  
      V = 193.56(17) 
    unit cell:
       3.8756(5)  3.8756(5) 12.887(3)       
      90.0       90.0       90.0      
      V = 193.56(6) 
Run 3 Omega scan: (-90.000 - -15.000,75 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 630 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094686    0.057491   -0.043717   (  0.000077    0.000099    0.000027 )
      -0.067920   -0.137884   -0.029899   (  0.000076    0.000098    0.000027 )
      -0.141139    0.105316   -0.015228   (  0.000092    0.000119    0.000033 )
   M - matrix:
       0.033499   -0.000056    0.000041   (  0.000031    0.000025    0.000007 )
      -0.000056    0.033408    0.000006   (  0.000025    0.000039    0.000008 )
       0.000041    0.000006    0.003037   (  0.000007    0.000008    0.000003 )
   Constraint
   UB - matrix:
       0.094686    0.057491   -0.043717   (  0.000077    0.000099    0.000027 )
      -0.067920   -0.137884   -0.029899   (  0.000076    0.000098    0.000027 )
      -0.141139    0.105316   -0.015228   (  0.000092    0.000119    0.000033 )
   M - matrix:
       0.033493    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033493    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003029   (  0.000000    0.000000    0.000001 )
UB fit with 126 obs out of 126 (total:126,skipped:0) (100.00%)
    unit cell:
       3.875(2)  3.881(2) 12.871(6)       
      90.03(4)  90.23(4)  89.90(4)  
      V = 193.56(17) 
    unit cell:
       3.8756(5)  3.8756(5) 12.887(3)       
      90.0       90.0       90.0      
      V = 193.56(6) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094686    0.057491   -0.043717   (  0.000077    0.000099    0.000027 )
      -0.067920   -0.137884   -0.029899   (  0.000076    0.000098    0.000027 )
      -0.141139    0.105316   -0.015228   (  0.000092    0.000119    0.000033 )
   M - matrix:
       0.033499   -0.000056    0.000041   (  0.000031    0.000025    0.000007 )
      -0.000056    0.033408    0.000006   (  0.000025    0.000039    0.000008 )
       0.000041    0.000006    0.003037   (  0.000007    0.000008    0.000003 )
   Constraint
   UB - matrix:
       0.094686    0.057491   -0.043717   (  0.000077    0.000099    0.000027 )
      -0.067920   -0.137884   -0.029899   (  0.000076    0.000098    0.000027 )
      -0.141139    0.105316   -0.015228   (  0.000092    0.000119    0.000033 )
   M - matrix:
       0.033493    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033493    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003029   (  0.000000    0.000000    0.000001 )
UB fit with 126 obs out of 126 (total:126,skipped:0) (100.00%)
    unit cell:
       3.875(2)  3.881(2) 12.871(6)       
      90.03(4)  90.23(4)  89.90(4)  
      V = 193.56(17) 
    unit cell:
       3.8756(5)  3.8756(5) 12.887(3)       
      90.0       90.0       90.0      
      V = 193.56(6) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 3) *******
   No constraint
   UB - matrix:
       0.183021   -0.000212    0.000200   (  0.000094    0.000122    0.000034 )
       0.000008    0.182831    0.000046   (  0.000034    0.000044    0.000012 )
      -0.000041   -0.000066    0.055101   (  0.000090    0.000117    0.000032 )
   M - matrix:
       0.033497   -0.000037    0.000034   (  0.000034    0.000023    0.000008 )
      -0.000037    0.033427    0.000005   (  0.000023    0.000016    0.000007 )
       0.000034    0.000005    0.003036   (  0.000008    0.000007    0.000004 )
   Constraint
   UB - matrix:
       0.183021   -0.000212    0.000200   (  0.000094    0.000122    0.000034 )
       0.000008    0.182831    0.000046   (  0.000034    0.000044    0.000012 )
      -0.000041   -0.000066    0.055101   (  0.000090    0.000117    0.000032 )
   M - matrix:
       0.033498    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033498    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003029   (  0.000000    0.000000    0.000001 )
UB fit with 126 obs out of 126 (total:126,skipped:0) (100.00%)
    unit cell:
       3.876(2)  3.8795(9) 12.873(7)       
      90.03(4)  90.20(4)   89.94(4)  
      V = 193.54(16) 
    unit cell:
       3.8754(5)  3.8754(5) 12.887(3)       
      90.0       90.0       90.0      
      V = 193.54(6) 
*** End best per run unit cell (run 3) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095153    0.057426   -0.043816   (  0.000031    0.000038    0.000013 )
      -0.067465   -0.139029   -0.029731   (  0.000033    0.000041    0.000014 )
      -0.141629    0.104956   -0.015349   (  0.000032    0.000039    0.000014 )
   M - matrix:
       0.033664   -0.000021    0.000010   (  0.000012    0.000009    0.000003 )
      -0.000021    0.033642    0.000006   (  0.000009    0.000015    0.000003 )
       0.000010    0.000006    0.003039   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095153    0.057426   -0.043816   (  0.000031    0.000038    0.000013 )
      -0.067465   -0.139029   -0.029731   (  0.000033    0.000041    0.000014 )
      -0.141629    0.104956   -0.015349   (  0.000032    0.000039    0.000014 )
   M - matrix:
       0.033640    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033640    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000001 )
UB fit with 495 obs out of 496 (total:496,skipped:0) (99.80%)
    unit cell:
       3.8658(8)  3.8671(8) 12.866(3)        
      90.036(18) 90.059(17) 89.964(17) 
      V = 192.34(7) 
    unit cell:
       3.8671(4)  3.8671(4) 12.862(3)       
      90.0       90.0       90.0      
      V = 192.34(5) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 3 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
1546 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:11:05 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - -15.000,75 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2869465.0000
PROFFIT INFO: signal sum lp corr: min=-964.7087 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2317.0000 max=27552.0000
PROFFIT INFO: num of signal pixels: min=295 max=3444
PROFFIT INFO: Inet: min=-11576.5049 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=246.40
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      122     279     401     493     565     755    1027    1297    1461    1537    1545
Percent      7.9    18.1    26.0    31.9    36.6    48.9    66.5    83.9    94.6    99.5   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1543     99.81 (completely separated)
 10- 20            3      0.19
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1546    100.00%
Overall                   0.20% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    451530           154       1068063.80          71.75     100.00
    443279-    199023           154        292511.25          36.53     100.00
    198676-    109367           154        142374.58          23.23     100.00
    109158-     64495           154         84197.74          15.79     100.00
     64265-     36376           154         48737.41          10.23     100.00
     36165-     20917           154         27911.63           7.33      98.05
     20819-     10335           154         15097.51           4.18      59.74
     10173-      5092           154          7485.59           2.26      22.08
      5042-      1187           154          3050.15           0.98       3.25
      1135-    -11577           159         -1754.22          -0.42       0.00
------------------------------------------------------------------------------------
   4926351-    -11577          1545        168215.69          17.13      68.09
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           154        564219.00          48.16       87.01
      1.87-      1.60           154        238180.37          26.84       85.71
      1.60-      1.34           154        245829.54          22.52       83.12
      1.34-      1.20           154        108781.94          14.90       69.48
      1.20-      1.10           154        184774.54          20.99       82.47
      1.10-      1.02           154        122756.84          14.44       84.42
      1.02-      0.93           154         72737.14           8.26       57.79
      0.93-      0.87           154         56198.84           6.62       51.95
      0.87-      0.82           154         64989.50           5.95       47.40
      0.82-      0.73           159         28234.09           3.06       32.70
------------------------------------------------------------------------------------
      6.42-      0.73          1545        168215.69          17.13       68.09
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:11:06 2017
Sorting 1545 observations
114 unique observations with >     7.00 F2/sig(F2)
1545 observations in 3 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2      73     281
Total number of frames 281
Maximum number of 114 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1545 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      33      71
    3       0      24      96
Total number of frames 96
Number of detector regions 16
Observations within the detector region: min=45 (region #14), max=155 (region #4), average=96.6
838 observations >     7.00 F2/sig(F2)
838 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0      24      95
Total number of frames 95
Observations within the detector region: min=23 (region #15), max=86 (region #9), average=52.4
Removing 'redundancy=1' reflections
Average redundancy: 6.6 (Out of 838 removed 12 = 826, unique = 125)
826 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0      24      95
Total number of frames 95
Observations within the detector region: min=23 (region #15), max=85 (region #9), average=51.6
125 unique data precomputed (should be 125)
125 unique data with 826 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 6.6 (Out of 826 removed 0 = 826, unique = 125)
125 unique data precomputed (should be 125)
125 unique data with 826 observations
RMS deviation of equivalent data = 0.23449
Rint = 0.17907
4 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.17238,  wR=   0.24464
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14234,  wR=   0.21243,  Acormin=0.631,  Acormax=1.197, Acor_av=0.851
 F test:    Probability=1.000, F=     1.456
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12658,  wR=   0.19957,  Acormin=0.568,  Acormax=1.253, Acor_av=0.858
 F test:    Probability=0.999, F=     1.259
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13535,  wR=   0.20906,  Acormin=0.483,  Acormax=1.446, Acor_av=0.719
 F test:    Probability=0.000, F=     0.867
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12250,  wR=   0.19612,  Acormin=0.405,  Acormax=1.440, Acor_av=0.696
 F test:    Probability=0.753, F=     1.054
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12837,  wR=   0.20392,  Acormin=0.317,  Acormax=1.216, Acor_av=0.563
 F test:    Probability=0.000, F=     0.950
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12972,  wR=   0.19494,  Acormin=0.345,  Acormax=1.983, Acor_av=0.609
 F test:    Probability=0.000, F=     0.926
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11318,  wR=   0.17876,  Acormin=0.240,  Acormax=1.809, Acor_av=0.601
 F test:    Probability=0.994, F=     1.211
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.10798,  wR=   0.17867,  Acormin=0.242,  Acormax=1.120, Acor_av=0.499
 F test:    Probability=1.000, F=     1.316
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.09641,  wR=   0.16007,  Acormin=0.225,  Acormax=1.270, Acor_av=0.428
 F test:    Probability=1.000, F=     1.624
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.09927,  wR=   0.15998,  Acormin=0.311,  Acormax=2.093, Acor_av=0.604
 F test:    Probability=1.000, F=     1.541
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.09628,  wR=   0.15727,  Acormin=0.310,  Acormax=1.764, Acor_av=0.578
 F test:    Probability=1.000, F=     1.631
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.08783,  wR=   0.14834,  Acormin=0.253,  Acormax=0.951, Acor_av=0.441
 F test:    Probability=1.000, F=     1.938
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08311,  wR=   0.14029,  Acormin=0.214,  Acormax=1.234, Acor_av=0.464
 F test:    Probability=1.000, F=     2.128
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08076,  wR=   0.13269,  Acormin=0.259,  Acormax=1.234, Acor_av=0.485
 F test:    Probability=1.000, F=     2.200

Final absorption model (ne=2, no=1):
   Rint=   0.12658, Acormin=0.568, Acormax=1.253, Acor_av=0.858

Combined refinement in use
Rint:    0.19105
There are 95 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00696
Absorption correction model - max even order: 2, max odd order: 1 (8 parameters)
Refinement control: 126 pars with 8001 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23449
Using Levenberg-Marquardt:    0.00010
New wR=   0.14074
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17907 with corrections    0.10444
Rint for all data:        0.19105 with corrections    0.11878
2 observations identified as outliers and rejected
Cycle 2
wR=   0.13666
Using Levenberg-Marquardt:    0.00001
New wR=   0.75441
Using Levenberg-Marquardt:    0.00010
New wR=   0.55966
Using Levenberg-Marquardt:    0.00100
New wR=   0.15086
Using Levenberg-Marquardt:    0.01000
New wR=   0.13765
Using Levenberg-Marquardt:    0.10000
New wR=   0.13718
Using Levenberg-Marquardt:    1.00000
New wR=   0.13676
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17584 with corrections    0.10156
Rint for all data:        0.19105 with corrections    0.11809
Final wR=   0.13676
Final frame scales: Min=  0.5327 Max=  1.2534
Final detector scales: Min=  0.8796 Max=  1.0206
Final absorption correction factors: Amin=  0.5032 Amax=  1.4590
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-14613.0400 max=3651101.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=505.8350 max=25596.3066

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/3 frame:2/110
1545 reflections read from tmp file
300 reflections are rejected (265 as outliers, 35 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     31     29     46     36     35     12     18      7     20

Initial Chi^2=   1.74150
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   1.07843
Current error model SIG(F2)^2 = 158.91*I_RAW +  94.70*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99932
Current error model SIG(F2)^2 = 169.50*I_RAW + 104.87*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99989
Current error model SIG(F2)^2 = 169.08*I_RAW + 105.25*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99989
Final error model SIG(F2)^2 = 169.08*I_RAW + 105.25*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3651102-    411016           154        939245.50          36.01     100.00
    408731-    184803           154        276462.60          18.73     100.00
    184324-    102372           154        132068.28          12.20     100.00
    102036-     58186           154         81461.26           8.81     100.00
     57750-     35053           154         46512.46           6.13      98.70
     35029-     20703           154         27480.64           4.59      88.31
     20696-     10105           154         15138.45           3.01      40.91
     10080-      4975           154          7410.11           1.97       9.74
      4972-      1128           154          3168.53           1.06       0.65
      1127-    -14613           159         -2013.14          -0.46       0.00
------------------------------------------------------------------------------------
   3651102-    -14613          1545        152192.80           9.17      63.62
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           154        482151.88          24.69       87.01
      1.87-      1.60           154        217518.34          14.00       77.27
      1.60-      1.34           154        230223.27          11.88       79.87
      1.34-      1.20           154         99547.28           8.00       65.58
      1.20-      1.10           154        168521.15          11.12       79.22
      1.10-      1.02           154        115555.79           7.87       76.62
      1.02-      0.93           154         72444.74           4.78       53.90
      0.93-      0.87           154         52213.24           3.89       48.70
      0.87-      0.82           154         59156.05           3.61       40.91
      0.82-      0.73           159         28608.76           2.11       28.30
------------------------------------------------------------------------------------
      6.42-      0.73          1545        152192.80           9.17       63.62
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           154        482151.88          24.69       87.01
      6.42-      1.60           308        349835.11          19.35       82.14
      6.42-      1.34           462        309964.49          16.86       81.39
      6.42-      1.20           616        257360.19          14.64       77.44
      6.42-      1.10           770        239592.38          13.94       77.79
      6.42-      1.02           924        218919.62          12.93       77.60
      6.42-      0.93          1078        197994.63          11.76       74.21
      6.42-      0.87          1232        179771.96          10.78       71.02
      6.42-      0.82          1386        166370.19           9.98       67.68
      6.42-      0.73          1545        152192.80           9.17       63.62
------------------------------------------------------------------------------------
      6.42-      0.73          1545        152192.80           9.17       63.62
 
Scale applied to data: s=0.274 (maximum obs:3651101.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.118; Rsigma      0.062:  data 1545  -> merged 271
With outlier rejection...
Rint      0.102; Rsigma      0.063:  data 1505  -> merged 271
Rejected total: 40, method kkm 37, method Blessing 3

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.862), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727442, 6.430860


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    1.87       20       21     8.45    95.24      169
   1.85 -    1.44       21       21    10.48   100.00      220
   1.44 -    1.24       21       21     8.29   100.00      174
   1.23 -    1.14       21       21     7.38   100.00      155
   1.12 -    1.04       21       21     6.95   100.00      146
   1.04 -    0.96       21       21     5.57   100.00      117
   0.96 -    0.92       21       21     4.90   100.00      103
   0.92 -    0.88       21       21     4.86   100.00      102
   0.88 -    0.85       21       21     4.52   100.00       95
   0.85 -    0.80       29       29     4.14   100.00      120
 ---------------------------------------------------------------
  12.87 -    0.80      217      218     6.46    99.54     1401
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:11:06 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865848   3.867106  12.865834  90.0363  90.0591  89.9641 

    1505 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    9.04


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    756    752    756    750   1132   1014   1009   1505


N (int>3sigma) =      0    475    476    523    430    737    628    632    951


Mean intensity =    0.0   42.6   40.6   29.1   17.6   37.5   42.4   43.0   40.8


Mean int/sigma =    0.0    9.5    9.2    8.3    5.5    9.0    9.1    9.2    9.0

Lattice type: P chosen          Volume:       192.34

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.867   12.866   89.96   89.94   89.96 

Niggli form:     a.a =    14.945      b.b =    14.955      c.c =   165.530
                 b.c =     0.032      a.c =     0.051      a.b =     0.009 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.062    TETRAGONAL P-lattice R(int) = 0.102 [  1234] Vol =    192.3
Cell:    3.866   3.867  12.866   89.96   89.94   89.96    Volume:       192.34
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.064  ORTHORHOMBIC C-lattice R(int) = 0.103 [  1190] Vol =    384.7
Cell:    5.470   5.466  12.866   90.02   89.93   89.98    Volume:       384.68
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.061  ORTHORHOMBIC P-lattice R(int) = 0.101 [  1181] Vol =    192.3
Cell:    3.866   3.867  12.866   89.96   89.94   89.96    Volume:       192.34
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.022    MONOCLINIC C-lattice R(int) = 0.099 [   986] Vol =    192.3
Cell:    5.470   5.466  12.866   90.02   90.07   90.02    Volume:       384.68
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.099 [   986] Vol =    192.3
Cell:    5.470   5.466  12.866   89.98   90.07   89.98    Volume:       384.68
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.033    MONOCLINIC P-lattice R(int) = 0.096 [   986] Vol =    192.3
Cell:    3.866   3.867  12.866   90.04   90.06   89.96    Volume:       192.34
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.060    MONOCLINIC P-lattice R(int) = 0.095 [  1028] Vol =    192.3
Cell:    3.866  12.866   3.867   89.96   90.04   90.06    Volume:       192.34
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.052    MONOCLINIC P-lattice R(int) = 0.094 [  1012] Vol =    192.3
Cell:    3.867   3.866  12.866   90.06   90.04   89.96    Volume:       192.34
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.084 [   724] Vol =    192.3
Cell:    3.866   3.867  12.866   89.96   89.94   89.96    Volume:       192.34
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    756    752    756    750   1132   1009   1014   1505


N (int>3sigma) =      0    475    476    523    430    737    632    628    951


Mean intensity =    0.0   42.6   40.6   29.1   17.6   37.5   43.0   42.4   40.8


Mean int/sigma =    0.0    9.5    9.2    8.3    5.5    9.0    9.2    9.1    9.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.052 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        13    20    36    10   250   234   234   156
 N I>3s    9    15     0     0   189   157   148    91
 <I>    71.4  58.1  -0.2   0.2  39.5  48.2  22.0  33.2
 <I/s>  11.0  12.1  -0.1   0.3  11.2  11.7   6.8   7.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.102     1208
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.106     1272

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865848   3.867106  12.865834  89.9637  89.9409  89.9641
ZERR    1.00   0.000798   0.000839   0.002847   0.0178   0.0174   0.0172
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3438546-  318208      206      195       27    7.2    786870.46    32.57    0.075    0.074
   305374-  118782      188      180       27    6.7    196405.55    15.04    0.110    0.114
   116896-   78190      163      159       27    5.9     99929.40    10.15    0.179    0.177
    77056-   42459      168      161       27    6.0     56108.86     6.95    0.166    0.182
    42272-   26696      154      149       27    5.5     34073.12     4.86    0.237    0.243
    26479-   14448      145      143       27    5.3     20631.79     3.71    0.251    0.271
    14372-    8380      127      126       27    4.7     10759.76     2.41    0.315    0.392
     8011-    3649      138      137       27    5.1      5618.83     1.56    0.394    0.519
     3584-     645      138      138       27    5.1      2045.69     0.57    0.763    1.290
      626-   -8098      118      117       28    4.2     -1204.83    -0.27    0.940    2.383
------------------------------------------------------------------------------------------
  3438546-   -8098     1545     1505      271    5.6    148843.28     9.04    0.102    0.108
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      239      233       27             8.6    370025.02    20.59    0.057    0.061     0.027
1.69-1.29      270      265       27             9.8    206290.58    11.54    0.099    0.083     0.048
1.29-1.15      206      204       27             7.6    113463.94     8.46    0.162    0.181     0.076
1.14-1.03      198      190       27             7.0    156572.16     9.79    0.146    0.168     0.073
1.02-0.94      141      137       27             5.1     59847.71     4.55    0.130    0.112     0.134
0.94-0.89      142      136       27             5.0     61626.87     4.54    0.184    0.207     0.145
0.89-0.85      122      120       27             4.4     58398.15     3.57    0.127    0.100     0.145
0.85-0.80      118      114       27             4.2     30138.72     2.20    0.165    0.177     0.248
0.80-0.76       66       63       27             2.3     28201.87     2.21    0.144    0.131     0.282
0.76-0.73       43       43       28             1.5     33261.48     2.52    0.157    0.155     0.247
------------------------------------------------------------------------------------------------------
 inf-0.73     1545     1505      271             5.6    148843.28     9.04    0.102    0.108     0.063
 inf-0.80     1439     1401      217             6.5    157933.28     9.55    0.102    0.107     0.060
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      233       28       27   96.4      8.6    370025.02    63.99    0.057    0.010
1.69-1.29      265       27       27  100.0      9.8    206290.58    35.13    0.099    0.017
1.29-1.15      204       27       27  100.0      7.6    113463.94    23.20    0.162    0.030
1.14-1.03      190       27       27  100.0      7.0    156572.16    26.59    0.146    0.029
1.02-0.94      137       27       27  100.0      5.1     59847.71    10.17    0.130    0.053
0.94-0.89      136       27       27  100.0      5.0     61626.87    10.41    0.184    0.069
0.89-0.85      120       27       27  100.0      4.4     58398.15     7.18    0.127    0.059
0.85-0.80      114       27       27  100.0      4.2     30138.72     4.43    0.165    0.121
0.80-0.76       63       31       27   87.1      2.3     28201.87     3.47    0.144    0.163
0.76-0.73       43       42       28   66.7      1.5     33261.48     3.52    0.157    0.145
--------------------------------------------------------------------------------------------
 inf-0.73     1505      290      271   93.4      5.6    148843.28    25.61    0.102    0.033
 inf-0.80     1401      218      217   99.5      6.5    157933.28    27.27    0.102    0.029
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095153    0.057426   -0.043816   (  0.000031    0.000038    0.000013 )
      -0.067465   -0.139029   -0.029731   (  0.000033    0.000041    0.000014 )
      -0.141629    0.104956   -0.015349   (  0.000032    0.000039    0.000014 )
   M - matrix:
       0.033664   -0.000021    0.000010   (  0.000012    0.000009    0.000003 )
      -0.000021    0.033642    0.000006   (  0.000009    0.000015    0.000003 )
       0.000010    0.000006    0.003039   (  0.000003    0.000003    0.000002 )
   Constraint
   UB - matrix:
       0.095153    0.057426   -0.043816   (  0.000031    0.000038    0.000013 )
      -0.067465   -0.139029   -0.029731   (  0.000033    0.000041    0.000014 )
      -0.141629    0.104956   -0.015349   (  0.000032    0.000039    0.000014 )
   M - matrix:
       0.033640    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033640    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8658(8)  3.8671(8) 12.866(3)        
      90.036(18) 90.059(17) 89.964(17) 
      V = 192.34(7) 
    unit cell:
       3.8671(4)  3.8671(4) 12.862(3)       
      90.0       90.0       90.0      
      V = 192.34(5) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - -15.000,75 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2869465.0000
PROFFIT INFO: signal sum lp corr: min=-964.7087 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2317.0000 max=27552.0000
PROFFIT INFO: num of signal pixels: min=295 max=3444
PROFFIT INFO: Inet: min=-11576.5049 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=246.40
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      244     558     802     986    1130    1510    2054    2594    2922    3074    3090
Percent      7.9    18.1    26.0    31.9    36.6    48.9    66.5    83.9    94.6    99.5   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1543     99.81 (completely separated)
 10- 20            3      0.19
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1546    100.00%
Overall                   0.20% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    451530           154       1068063.80          71.75     100.00
    443279-    199023           154        292511.25          36.53     100.00
    198676-    109367           154        142374.58          23.23     100.00
    109158-     64495           154         84197.74          15.79     100.00
     64265-     36376           154         48737.41          10.23     100.00
     36165-     20917           154         27911.63           7.33      98.05
     20819-     10335           154         15097.51           4.18      59.74
     10173-      5092           154          7485.59           2.26      22.08
      5042-      1187           154          3050.15           0.98       3.25
      1135-    -11577           159         -1754.22          -0.42       0.00
------------------------------------------------------------------------------------
   4926351-    -11577          1545        168215.69          17.13      68.09
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           154        564219.00          48.16       87.01
      1.87-      1.60           154        238180.37          26.84       85.71
      1.60-      1.34           154        245829.54          22.52       83.12
      1.34-      1.20           154        108781.94          14.90       69.48
      1.20-      1.10           154        184774.54          20.99       82.47
      1.10-      1.02           154        122756.84          14.44       84.42
      1.02-      0.93           154         72737.14           8.26       57.79
      0.93-      0.87           154         56198.84           6.62       51.95
      0.87-      0.82           154         64989.50           5.95       47.40
      0.82-      0.73           159         28234.09           3.06       32.70
------------------------------------------------------------------------------------
      6.42-      0.73          1545        168215.69          17.13       68.09
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:11:07 2017
Sorting 1545 observations
90 unique observations with >     7.00 F2/sig(F2)
1545 observations in 3 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2      73     281
Total number of frames 281
Maximum number of 90 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
1545 observations in 3 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      18      73
Total number of frames 73
Number of detector regions 16
Observations within the detector region: min=45 (region #14), max=155 (region #4), average=96.6
838 observations >     7.00 F2/sig(F2)
838 observations in 3 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      18      73
Total number of frames 73
Observations within the detector region: min=23 (region #15), max=86 (region #9), average=52.4
Removing 'redundancy=1' reflections
Average redundancy: 8.5 (Out of 838 removed 7 = 831, unique = 98)
831 observations in 3 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      18      73
Total number of frames 73
Observations within the detector region: min=23 (region #15), max=85 (region #9), average=51.9
98 unique data precomputed (should be 98)
98 unique data with 831 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 8.5 (Out of 831 removed 0 = 831, unique = 98)
98 unique data precomputed (should be 98)
98 unique data with 831 observations
RMS deviation of equivalent data = 0.23984
Rint = 0.17863
4 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.17248,  wR=   0.24725
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14319,  wR=   0.21545,  Acormin=0.627,  Acormax=1.201, Acor_av=0.849
 F test:    Probability=1.000, F=     1.441
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12843,  wR=   0.20310,  Acormin=0.565,  Acormax=1.283, Acor_av=0.855
 F test:    Probability=0.998, F=     1.238
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13661,  wR=   0.21214,  Acormin=0.479,  Acormax=1.477, Acor_av=0.714
 F test:    Probability=0.000, F=     0.877
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12451,  wR=   0.19988,  Acormin=0.395,  Acormax=1.469, Acor_av=0.688
 F test:    Probability=0.746, F=     1.051
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.13135,  wR=   0.20762,  Acormin=0.307,  Acormax=1.209, Acor_av=0.553
 F test:    Probability=0.000, F=     0.935
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.13218,  wR=   0.20054,  Acormin=0.341,  Acormax=1.997, Acor_av=0.605
 F test:    Probability=0.000, F=     0.919
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11733,  wR=   0.18546,  Acormin=0.240,  Acormax=1.864, Acor_av=0.593
 F test:    Probability=0.977, F=     1.162
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11290,  wR=   0.18608,  Acormin=0.235,  Acormax=1.091, Acor_av=0.484
 F test:    Probability=0.998, F=     1.242
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.09956,  wR=   0.16523,  Acormin=0.216,  Acormax=1.248, Acor_av=0.408
 F test:    Probability=1.000, F=     1.572
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10294,  wR=   0.16581,  Acormin=0.306,  Acormax=2.306, Acor_av=0.601
 F test:    Probability=1.000, F=     1.479
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.10191,  wR=   0.16381,  Acormin=0.299,  Acormax=1.987, Acor_av=0.568
 F test:    Probability=1.000, F=     1.503
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09074,  wR=   0.15334,  Acormin=0.231,  Acormax=1.056, Acor_av=0.418
 F test:    Probability=1.000, F=     1.876
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08660,  wR=   0.14409,  Acormin=0.208,  Acormax=1.178, Acor_av=0.442
 F test:    Probability=1.000, F=     2.026
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08372,  wR=   0.13604,  Acormin=0.242,  Acormax=1.140, Acor_av=0.463
 F test:    Probability=1.000, F=     2.119

Final absorption model (ne=2, no=1):
   Rint=   0.12843, Acormin=0.565, Acormax=1.283, Acor_av=0.855

Combined refinement in use
Rint:    0.19107
There are 73 active scales (one needs to be fixed)
Refinement control: frame scale #68 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00694
Absorption correction model - max even order: 2, max odd order: 1 (8 parameters)
Refinement control: 104 pars with 5460 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23984
Using Levenberg-Marquardt:    0.00010
New wR=   0.15244
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17863 with corrections    0.11021
Rint for all data:        0.19107 with corrections    0.12493
1 observations identified as outliers and rejected
Cycle 2
wR=   0.14962
Using Levenberg-Marquardt:    0.00001
New wR=   0.14903
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17729 with corrections    0.10883
Rint for all data:        0.19107 with corrections    0.12500
0 observations identified as outliers and rejected
Cycle 3
wR=   0.14903
Using Levenberg-Marquardt:    0.00000
New wR=   0.14852
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17729 with corrections    0.10940
Rint for all data:        0.19107 with corrections    0.12564
0 observations identified as outliers and rejected
Cycle 4
wR=   0.14852
Using Levenberg-Marquardt:    0.00000
New wR=   0.14875
Using Levenberg-Marquardt:    0.00000
New wR=   0.14875
Using Levenberg-Marquardt:    0.00001
New wR=   0.14875
Using Levenberg-Marquardt:    0.00010
New wR=   0.14875
Using Levenberg-Marquardt:    0.00100
New wR=   0.14875
Using Levenberg-Marquardt:    0.01000
New wR=   0.14874
Using Levenberg-Marquardt:    0.10000
New wR=   0.14863
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17729 with corrections    0.10954
Rint for all data:        0.19107 with corrections    0.12580
Final wR=   0.14863
Final frame scales: Min=  0.5827 Max=  1.3303
Final detector scales: Min=  0.9021 Max=  1.0327
Final absorption correction factors: Amin=  0.3803 Amax=  1.6974
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-16025.7910 max=3627567.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=496.1615 max=26183.5957

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/3 frame:2/110
1545 reflections read from tmp file
304 reflections are rejected (282 as outliers, 22 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     21     23     20     16     14     16     17      8     44

Initial Chi^2=   1.90507
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.94140
Current error model SIG(F2)^2 = 234.59*I_RAW +  72.98*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99041
Current error model SIG(F2)^2 = 197.82*I_RAW +  98.45*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99772
Current error model SIG(F2)^2 = 188.14*I_RAW + 108.80*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99936
Current error model SIG(F2)^2 = 185.20*I_RAW + 112.34*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99981
Current error model SIG(F2)^2 = 184.30*I_RAW + 113.47*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99994
Current error model SIG(F2)^2 = 184.02*I_RAW + 113.83*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99994
Final error model SIG(F2)^2 = 184.02*I_RAW + 113.83*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3627567-    408858           154        944303.72          34.56     100.00
    406902-    188914           154        277455.37          17.62     100.00
    188245-    102574           154        132294.39          12.01     100.00
    102281-     58409           154         81260.83           8.40     100.00
     57900-     35548           154         46099.68           5.90      97.40
     35176-     20501           154         27405.99           4.40      86.36
     20498-     10190           154         15037.76           2.91      35.71
     10165-      5050           154          7400.30           1.87       8.44
      5009-      1113           154          3173.25           1.03       0.65
      1073-    -16026           159         -2001.42          -0.45       0.00
------------------------------------------------------------------------------------
   3627567-    -16026          1545        152740.58           8.80      62.65
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           154        487009.06          23.67       87.01
      1.87-      1.60           154        218706.10          13.43       75.97
      1.60-      1.34           154        229422.16          11.39       77.92
      1.34-      1.20           154         98861.84           7.67       64.29
      1.20-      1.10           154        169667.45          10.66       78.57
      1.10-      1.02           154        116164.74           7.55       76.62
      1.02-      0.93           154         71979.82           4.59       53.25
      0.93-      0.87           154         51934.28           3.73       48.70
      0.87-      0.82           154         58641.18           3.47       39.61
      0.82-      0.73           159         29035.54           2.02       25.79
------------------------------------------------------------------------------------
      6.42-      0.73          1545        152740.58           8.80       62.65
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           154        487009.06          23.67       87.01
      6.42-      1.60           308        352857.58          18.55       81.49
      6.42-      1.34           462        311712.44          16.16       80.30
      6.42-      1.20           616        258499.79          14.04       76.30
      6.42-      1.10           770        240733.32          13.36       76.75
      6.42-      1.02           924        219971.89          12.39       76.73
      6.42-      0.93          1078        198830.17          11.28       73.38
      6.42-      0.87          1232        180468.18          10.34       70.29
      6.42-      0.82          1386        166931.85           9.57       66.88
      6.42-      0.73          1545        152740.58           8.80       62.65
------------------------------------------------------------------------------------
      6.42-      0.73          1545        152740.58           8.80       62.65
 
Scale applied to data: s=0.276 (maximum obs:3627567.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.126; Rsigma      0.065:  data 1545  -> merged 203
With outlier rejection...
Rint      0.113; Rsigma      0.065:  data 1520  -> merged 203
Rejected total: 25, method kkm 22, method Blessing 3

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.862), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727442, 6.430861


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    2.14       15       16     8.00    93.75      120
   2.08 -    1.60       16       16    12.56   100.00      201
   1.55 -    1.29       16       16    11.19   100.00      179
   1.29 -    1.18       16       16    10.69   100.00      171
   1.17 -    1.07       16       16     8.75   100.00      140
   1.06 -    0.97       16       16    10.06   100.00      161
   0.97 -    0.93       16       16     7.06   100.00      113
   0.93 -    0.88       16       16     6.56   100.00      105
   0.88 -    0.85       16       16     7.13   100.00      114
   0.84 -    0.80       19       19     5.89   100.00      112
 ---------------------------------------------------------------
  12.87 -    0.80      162      163     8.74    99.39     1416
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:11:06 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865848   3.867106  12.865834  90.0363  90.0591  89.9641 

    1505 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    9.04


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    756    752    756    750   1132   1014   1009   1505


N (int>3sigma) =      0    475    476    523    430    737    628    632    951


Mean intensity =    0.0   42.6   40.6   29.1   17.6   37.5   42.4   43.0   40.8


Mean int/sigma =    0.0    9.5    9.2    8.3    5.5    9.0    9.1    9.2    9.0

Lattice type: P chosen          Volume:       192.34

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.867   12.866   89.96   89.94   89.96 

Niggli form:     a.a =    14.945      b.b =    14.955      c.c =   165.530
                 b.c =     0.032      a.c =     0.051      a.b =     0.009 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.062    TETRAGONAL P-lattice R(int) = 0.102 [  1234] Vol =    192.3
Cell:    3.866   3.867  12.866   89.96   89.94   89.96    Volume:       192.34
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.064  ORTHORHOMBIC C-lattice R(int) = 0.103 [  1190] Vol =    384.7
Cell:    5.470   5.466  12.866   90.02   89.93   89.98    Volume:       384.68
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.061  ORTHORHOMBIC P-lattice R(int) = 0.101 [  1181] Vol =    192.3
Cell:    3.866   3.867  12.866   89.96   89.94   89.96    Volume:       192.34
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.022    MONOCLINIC C-lattice R(int) = 0.099 [   986] Vol =    192.3
Cell:    5.470   5.466  12.866   90.02   90.07   90.02    Volume:       384.68
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.099 [   986] Vol =    192.3
Cell:    5.470   5.466  12.866   89.98   90.07   89.98    Volume:       384.68
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.033    MONOCLINIC P-lattice R(int) = 0.096 [   986] Vol =    192.3
Cell:    3.866   3.867  12.866   90.04   90.06   89.96    Volume:       192.34
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.060    MONOCLINIC P-lattice R(int) = 0.095 [  1028] Vol =    192.3
Cell:    3.866  12.866   3.867   89.96   90.04   90.06    Volume:       192.34
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.052    MONOCLINIC P-lattice R(int) = 0.094 [  1012] Vol =    192.3
Cell:    3.867   3.866  12.866   90.06   90.04   89.96    Volume:       192.34
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.084 [   724] Vol =    192.3
Cell:    3.866   3.867  12.866   89.96   89.94   89.96    Volume:       192.34
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    756    752    756    750   1132   1009   1014   1505


N (int>3sigma) =      0    475    476    523    430    737    632    628    951


Mean intensity =    0.0   42.6   40.6   29.1   17.6   37.5   43.0   42.4   40.8


Mean int/sigma =    0.0    9.5    9.2    8.3    5.5    9.0    9.2    9.1    9.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.052 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        13    20    36    10   250   234   234   156
 N I>3s    9    15     0     0   189   157   148    91
 <I>    71.4  58.1  -0.2   0.2  39.5  48.2  22.0  33.2
 <I/s>  11.0  12.1  -0.1   0.3  11.2  11.7   6.8   7.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.102     1208
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.106     1272

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865848   3.867106  12.865834  89.9637  89.9409  89.9641
ZERR    1.00   0.000798   0.000839   0.002847   0.0178   0.0174   0.0172
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3486186-  297293      226      217       25    8.7    740999.11    29.81    0.084    0.080
   289241-  107337      214      209       25    8.4    171750.45    13.53    0.131    0.146
   106491-   54419      197      192       25    7.7     84231.77     8.26    0.206    0.238
    53796-   28643      223      221       25    8.8     40545.67     5.40    0.225    0.259
    27674-   12376      201      200       25    8.0     20272.29     3.67    0.246    0.300
    11655-    6160      151      149       25    6.0      8410.75     1.76    0.379    0.538
     6109-    2114      155      154       25    6.2      3670.87     1.15    0.500    0.749
     2065-   -5501      178      178       28    6.4      -127.92    -0.01    0.927    2.824
------------------------------------------------------------------------------------------
  3486186-   -5501     1545     1520      203    7.5    149786.81     8.72    0.113    0.118
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      239      234       25             9.4    369727.01    19.70    0.056    0.060     0.029
1.69-1.27      288      284       25            11.4    200677.71    10.91    0.108    0.090     0.051
1.26-1.08      266      261       25            10.4    138024.79     9.14    0.167    0.214     0.074
1.07-0.96      229      226       25             9.0    104252.83     6.77    0.164    0.146     0.098
0.96-0.89      174      171       25             6.8     54946.61     3.99    0.239    0.285     0.161
0.89-0.83      166      165       25             6.6     59706.10     3.44    0.145    0.147     0.151
0.82-0.77      121      118       25             4.7     29420.30     2.05    0.252    0.225     0.275
0.77-0.73       62       61       28             2.2     30537.30     2.19    0.182    0.176     0.274
------------------------------------------------------------------------------------------------------
 inf-0.73     1545     1520      203             7.5    149786.81     8.72    0.113    0.118     0.065
 inf-0.80     1439     1416      162             8.7    158776.20     9.20    0.112    0.115     0.062
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      234       26       25   96.2      9.4    369727.01    62.90    0.056    0.010
1.69-1.27      284       25       25  100.0     11.4    200677.71    40.46    0.108    0.018
1.26-1.08      261       25       25  100.0     10.4    138024.79    30.83    0.167    0.025
1.07-0.96      226       25       25  100.0      9.0    104252.83    22.21    0.164    0.035
0.96-0.89      171       25       25  100.0      6.8     54946.61    11.25    0.239    0.067
0.89-0.83      165       25       25  100.0      6.6     59706.10     8.57    0.145    0.057
0.82-0.77      118       26       25   96.2      4.7     29420.30     4.57    0.252    0.126
0.77-0.73       61       33       28   84.8      2.2     30537.30     3.57    0.182    0.168
--------------------------------------------------------------------------------------------
 inf-0.73     1520      210      203   96.7      7.5    149786.81    28.53    0.113    0.030
 inf-0.80     1416      163      162   99.4      8.7    158776.20    30.34    0.112    0.024
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:13:22 2017)
ID: 2156; threads 26; handles 891; mem 412112.00 (811488.00)kB; time: 2d 21h 38m 5s

MEMORY INFO: Memory PF:972.0, Ph:987.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.3,peak PF: 507.8, WS: 226.0, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:13:22 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000031    0.000038    0.000013 )
      -0.061217   -0.141574   -0.029603   (  0.000033    0.000041    0.000014 )
      -0.144765    0.099426   -0.015623   (  0.000032    0.000039    0.000014 )
      3.86872 (    0.00079 )     3.86925 (    0.00085 )    12.88557 (    0.00285 )
     89.93104 (    0.01785 )    89.70881 (    0.01731 )    89.99474 (    0.01717 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
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DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
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DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
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DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:13:22 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000031    0.000038    0.000013 )
      -0.061217   -0.141574   -0.029603   (  0.000033    0.000041    0.000014 )
      -0.144765    0.099426   -0.015623   (  0.000032    0.000039    0.000014 )
   M - matrix:
       0.033664   -0.000021    0.000010   (  0.000012    0.000009    0.000003 )
      -0.000021    0.033642    0.000006   (  0.000009    0.000015    0.000003 )
       0.000010    0.000006    0.003039   (  0.000003    0.000003    0.000002 )
    unit cell:
       3.8687(8)  3.8692(8) 12.886(3)        
      89.931(18) 89.709(17) 89.995(17) 
      V = 192.88(7) 
    unit cell:
       3.8671(4)  3.8671(4) 12.862(3)       
      90.0       90.0       90.0      
      V = 192.34(5) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_76.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.rpb
PROFFITPEAK info: 399 peaks in the peak location table
UB fit with 114 obs out of 160 (total:160,skipped:0) (71.25%)
   UB - matrix:
       0.095511    0.057349   -0.043657   (  0.000131    0.000177    0.000051 )
      -0.067305   -0.138490   -0.029846   (  0.000116    0.000157    0.000045 )
      -0.141108    0.105125   -0.015240   (  0.000146    0.000198    0.000057 )
   M - matrix:
       0.033564   -0.000035   -0.000011   (  0.000051    0.000042    0.000012 )
      -0.000035    0.033520    0.000028   (  0.000042    0.000064    0.000013 )
      -0.000011    0.000028    0.003029   (  0.000012    0.000013    0.000005 )
    unit cell:
       3.872(3)  3.874(3) 12.888(11)       
      90.16(7)  89.94(7)  89.94(7)   
      V = 193.3(3) 
UB fit with 114 obs out of 160 (total:160,skipped:0) (71.25%)
   UB - matrix:
       0.095511    0.057349   -0.043657   (  0.000131    0.000177    0.000051 )
      -0.067305   -0.138490   -0.029846   (  0.000116    0.000157    0.000045 )
      -0.141108    0.105125   -0.015240   (  0.000146    0.000198    0.000057 )
   M - matrix:
       0.033564   -0.000035   -0.000011   (  0.000051    0.000042    0.000012 )
      -0.000035    0.033520    0.000028   (  0.000042    0.000064    0.000013 )
      -0.000011    0.000028    0.003029   (  0.000012    0.000013    0.000005 )
    unit cell:
       3.872(3)  3.874(3) 12.888(11)       
      90.16(7)  89.94(7)  89.94(7)   
      V = 193.3(3) 
OTKP changes: 71 1 1 1 
OTKP changes: 71 1 1 1 
OTKP changes: 71 1 1 1 
   UB - matrix:
       0.095276    0.057731   -0.043690   (  0.000123    0.000134    0.000049 )
      -0.067507   -0.138212   -0.029857   (  0.000115    0.000125    0.000046 )
      -0.141224    0.105294   -0.015233   (  0.000140    0.000152    0.000056 )
   M - matrix:
       0.033579   -0.000039    0.000004   (  0.000048    0.000035    0.000012 )
      -0.000039    0.033522    0.000000   (  0.000035    0.000049    0.000012 )
       0.000004    0.000000    0.003032   (  0.000012    0.000012    0.000005 )
UB fit with 134 obs out of 160 (total:160,skipped:0) (83.75%)
    unit cell:
       3.871(3)  3.874(3) 12.881(10)       
      90.00(6)  90.02(6)  89.93(6)   
      V = 193.2(3) 
UB fit with 134 obs out of 160 (total:160,skipped:0) (83.75%)
   UB - matrix:
       0.095276    0.057731   -0.043690   (  0.000123    0.000134    0.000049 )
      -0.067507   -0.138212   -0.029857   (  0.000115    0.000125    0.000046 )
      -0.141224    0.105294   -0.015233   (  0.000140    0.000152    0.000056 )
   M - matrix:
       0.033579   -0.000039    0.000004   (  0.000048    0.000035    0.000012 )
      -0.000039    0.033522    0.000000   (  0.000035    0.000049    0.000012 )
       0.000004    0.000000    0.003032   (  0.000012    0.000012    0.000005 )
    unit cell:
       3.871(3)  3.874(3) 12.881(10)       
      90.00(6)  90.02(6)  89.93(6)   
      V = 193.2(3) 
OTKP changes: 74 1 1 1 
OTKP changes: 74 1 1 1 
OTKP changes: 74 1 1 1 
OTKP changes: 74 1 1 1 
OTKP changes: 74 1 1 1 
OTKP changes: 74 1 1 1 
160 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"
Run 3 Omega scan: (-90.000 - 10.000,100 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 683 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095276    0.057731   -0.043690   (  0.000123    0.000134    0.000049 )
      -0.067507   -0.138212   -0.029857   (  0.000115    0.000125    0.000046 )
      -0.141224    0.105294   -0.015233   (  0.000140    0.000152    0.000056 )
   M - matrix:
       0.033579   -0.000039    0.000004   (  0.000048    0.000035    0.000012 )
      -0.000039    0.033522    0.000000   (  0.000035    0.000049    0.000012 )
       0.000004    0.000000    0.003032   (  0.000012    0.000012    0.000005 )
UB fit with 134 obs out of 160 (total:160,skipped:0) (83.75%)
    unit cell:
       3.871(3)  3.874(3) 12.881(10)       
      90.00(6)  90.02(6)  89.93(6)   
      V = 193.2(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095276    0.057731   -0.043690   (  0.000123    0.000134    0.000049 )
      -0.067507   -0.138212   -0.029857   (  0.000115    0.000125    0.000046 )
      -0.141224    0.105294   -0.015233   (  0.000140    0.000152    0.000056 )
   M - matrix:
       0.033579   -0.000039    0.000004   (  0.000048    0.000035    0.000012 )
      -0.000039    0.033522    0.000000   (  0.000035    0.000049    0.000012 )
       0.000004    0.000000    0.003032   (  0.000012    0.000012    0.000005 )
UB fit with 134 obs out of 160 (total:160,skipped:0) (83.75%)
    unit cell:
       3.871(3)  3.874(3) 12.881(10)       
      90.00(6)  90.02(6)  89.93(6)   
      V = 193.2(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.rpb
94 of 267 peaks identified as outliers and rejected
173 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
173 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3.tabbin file
173 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        17    |    1.318 ( 0.285)   |    0.764 ( 0.077)   |    3.670 ( 0.779)   |
  2.51- 1.92  |        17    |    1.526 ( 0.403)   |    0.750 ( 0.122)   |    3.808 ( 0.744)   |
  1.92- 1.71  |        17    |    1.604 ( 0.615)   |    0.792 ( 0.127)   |    3.479 ( 1.034)   |
  1.71- 1.60  |        17    |    1.916 ( 0.424)   |    0.769 ( 0.135)   |    3.616 ( 0.985)   |
  1.60- 1.34  |        17    |    2.091 ( 0.620)   |    0.771 ( 0.121)   |    3.602 ( 0.846)   |
  1.34- 1.23  |        17    |    1.771 ( 0.444)   |    0.706 ( 0.129)   |    3.272 ( 1.158)   |
  1.23- 1.17  |        17    |    1.788 ( 0.566)   |    0.732 ( 0.129)   |    3.103 ( 1.236)   |
  1.17- 1.04  |        17    |    1.916 ( 0.562)   |    0.675 ( 0.172)   |    2.990 ( 1.189)   |
  1.04- 0.91  |        17    |    1.718 ( 0.509)   |    0.734 ( 0.144)   |    2.913 ( 1.105)   |
  0.91- 0.74  |        20    |    1.590 ( 0.456)   |    0.691 ( 0.168)   |    3.197 ( 0.982)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       173    |    1.721 ( 0.541)   |    0.738 ( 0.140)   |    3.362 ( 1.060)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
UB fit with 171 obs out of 173 (total:173,skipped:0) (98.84%)
   UB - matrix:
       0.094882    0.057795   -0.043769   (  0.000063    0.000062    0.000021 )
      -0.067868   -0.138337   -0.029912   (  0.000064    0.000063    0.000021 )
      -0.141322    0.105427   -0.015279   (  0.000075    0.000073    0.000025 )
   M - matrix:
       0.033581   -0.000027    0.000036   (  0.000026    0.000018    0.000006 )
      -0.000027    0.033592   -0.000003   (  0.000018    0.000024    0.000005 )
       0.000036   -0.000003    0.003044   (  0.000006    0.000005    0.000002 )
    unit cell:
       3.8707(15)  3.8700(15) 12.856(5)       
      89.99(3)    90.21(3)    89.95(3)  
      V = 192.58(13) 
OTKP changes: 171 1 1 1 
OTKP changes: 171 1 1 1 
   No constraint
   UB - matrix:
       0.095010    0.057937   -0.043868   (  0.000064    0.000063    0.000021 )
      -0.068036   -0.138470   -0.029993   (  0.000066    0.000064    0.000022 )
      -0.141740    0.105786   -0.015311   (  0.000070    0.000069    0.000023 )
   M - matrix:
       0.033746   -0.000069    0.000043   (  0.000025    0.000017    0.000006 )
      -0.000069    0.033721   -0.000008   (  0.000017    0.000024    0.000005 )
       0.000043   -0.000008    0.003058   (  0.000006    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.095010    0.057937   -0.043868   (  0.000064    0.000063    0.000021 )
      -0.068036   -0.138470   -0.029993   (  0.000066    0.000064    0.000022 )
      -0.141740    0.105786   -0.015311   (  0.000070    0.000069    0.000023 )
   M - matrix:
       0.033723    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033723    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003050   (  0.000000    0.000000    0.000001 )
UB fit with 171 obs out of 173 (total:173,skipped:0) (98.84%)
    unit cell:
       3.8612(15)  3.8626(14) 12.826(5)       
      89.95(3)    90.24(3)    89.88(3)  
      V = 191.28(12) 
    unit cell:
       3.8602(4)  3.8602(4) 12.837(3)       
      90.0       90.0       90.0      
      V = 191.28(5) 

*** 3D peak analysis started - run 3 (2nd cycle) ***
Run 3 Omega scan: (-90.000 - 10.000,100 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 678 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095010    0.057937   -0.043868   (  0.000064    0.000063    0.000021 )
      -0.068036   -0.138470   -0.029993   (  0.000066    0.000064    0.000022 )
      -0.141740    0.105786   -0.015311   (  0.000070    0.000069    0.000023 )
   M - matrix:
       0.033746   -0.000069    0.000043   (  0.000025    0.000017    0.000006 )
      -0.000069    0.033721   -0.000008   (  0.000017    0.000024    0.000005 )
       0.000043   -0.000008    0.003058   (  0.000006    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.095010    0.057937   -0.043868   (  0.000064    0.000063    0.000021 )
      -0.068036   -0.138470   -0.029993   (  0.000066    0.000064    0.000022 )
      -0.141740    0.105786   -0.015311   (  0.000070    0.000069    0.000023 )
   M - matrix:
       0.033723    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033723    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003050   (  0.000000    0.000000    0.000001 )
UB fit with 171 obs out of 173 (total:173,skipped:0) (98.84%)
    unit cell:
       3.8612(15)  3.8626(14) 12.826(5)       
      89.95(3)    90.24(3)    89.88(3)  
      V = 191.28(12) 
    unit cell:
       3.8602(4)  3.8602(4) 12.837(3)       
      90.0       90.0       90.0      
      V = 191.28(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095010    0.057937   -0.043868   (  0.000064    0.000063    0.000021 )
      -0.068036   -0.138470   -0.029993   (  0.000066    0.000064    0.000022 )
      -0.141740    0.105786   -0.015311   (  0.000070    0.000069    0.000023 )
   M - matrix:
       0.033746   -0.000069    0.000043   (  0.000025    0.000017    0.000006 )
      -0.000069    0.033721   -0.000008   (  0.000017    0.000024    0.000005 )
       0.000043   -0.000008    0.003058   (  0.000006    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.095010    0.057937   -0.043868   (  0.000064    0.000063    0.000021 )
      -0.068036   -0.138470   -0.029993   (  0.000066    0.000064    0.000022 )
      -0.141740    0.105786   -0.015311   (  0.000070    0.000069    0.000023 )
   M - matrix:
       0.033723    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033723    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003050   (  0.000000    0.000000    0.000001 )
UB fit with 171 obs out of 173 (total:173,skipped:0) (98.84%)
    unit cell:
       3.8612(15)  3.8626(14) 12.826(5)       
      89.95(3)    90.24(3)    89.88(3)  
      V = 191.28(12) 
    unit cell:
       3.8602(4)  3.8602(4) 12.837(3)       
      90.0       90.0       90.0      
      V = 191.28(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.rpb
91 of 269 peaks identified as outliers and rejected
178 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
178 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3.tabbin file
178 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.50  |        18    |    1.310 ( 0.279)   |    0.762 ( 0.079)   |    3.698 ( 0.779)   |
  2.47- 1.92  |        18    |    1.577 ( 0.369)   |    0.754 ( 0.107)   |    3.841 ( 0.862)   |
  1.91- 1.71  |        18    |    1.776 ( 0.562)   |    0.809 ( 0.142)   |    3.578 ( 0.934)   |
  1.71- 1.60  |        18    |    1.886 ( 0.432)   |    0.787 ( 0.112)   |    3.772 ( 0.730)   |
  1.52- 1.33  |        18    |    2.106 ( 0.618)   |    0.786 ( 0.123)   |    3.609 ( 0.827)   |
  1.33- 1.22  |        18    |    1.798 ( 0.468)   |    0.736 ( 0.153)   |    3.248 ( 1.352)   |
  1.20- 1.14  |        18    |    2.049 ( 0.560)   |    0.724 ( 0.124)   |    3.073 ( 1.117)   |
  1.12- 1.00  |        18    |    1.959 ( 0.693)   |    0.667 ( 0.137)   |    3.057 ( 1.155)   |
  1.00- 0.86  |        18    |    1.707 ( 0.440)   |    0.702 ( 0.137)   |    3.439 ( 1.203)   |
  0.86- 0.74  |        16    |    1.484 ( 0.432)   |    0.687 ( 0.193)   |    3.014 ( 0.968)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       178    |    1.768 ( 0.554)   |    0.742 ( 0.140)   |    3.438 ( 1.054)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.8  |        55    |    1.251 ( 0.413)   |    0.817 ( 0.087)   |    3.570 ( 0.891)   |
 12.9-19.0  |        55    |    1.556 ( 0.618)   |    0.831 ( 0.100)   |    3.452 ( 0.976)   |
 19.0-23.3  |        55    |    1.365 ( 0.601)   |    0.774 ( 0.109)   |    3.351 ( 0.947)   |
 23.3-26.6  |        55    |    1.367 ( 0.586)   |    0.737 ( 0.110)   |    3.267 ( 0.963)   |
 26.6-29.6  |        55    |    1.443 ( 0.565)   |    0.692 ( 0.092)   |    3.053 ( 0.971)   |
 29.6-32.8  |        55    |    1.477 ( 0.635)   |    0.675 ( 0.103)   |    3.053 ( 1.054)   |
 32.8-35.5  |        55    |    1.409 ( 0.649)   |    0.667 ( 0.127)   |    3.055 ( 1.132)   |
 35.6-38.5  |        55    |    1.351 ( 0.565)   |    0.618 ( 0.096)   |    2.579 ( 1.182)   |
 38.5-42.6  |        55    |    1.445 ( 0.589)   |    0.620 ( 0.121)   |    2.913 ( 1.006)   |
 42.8-49.7  |        53    |    1.406 ( 0.593)   |    0.567 ( 0.127)   |    2.536 ( 0.895)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |       548    |    1.407 ( 0.590)   |    0.700 ( 0.137)   |    3.085 ( 1.058)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0015 b=0.99
 e2 dimension: a=-0.0118 b=1.39
 e3 dimension: a=-0.0066 b=1.28

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3808 lp-corr:      3192
Maximum peak integral for reflections I/sig<=    100 - raw:    429334 lp-corr:    226357
Maximum peak integral for reflections I/sig<=  10000 - raw:   2757268 lp-corr:    384004
PROFFITPEAK - Finished at Mon May 08 20:13:39 2017
PROFFITMAIN - Started at Mon May 08 20:13:39 2017
OTKP changes: 545 2 3 3 
OTKP changes: 545 2 3 3 
OTKP changes: 545 2 3 3 
   No constraint
   UB - matrix:
       0.095047    0.057391   -0.043760   (  0.000029    0.000034    0.000013 )
      -0.067400   -0.138765   -0.029714   (  0.000031    0.000035    0.000013 )
      -0.141439    0.104913   -0.015319   (  0.000029    0.000034    0.000013 )
   M - matrix:
       0.033582   -0.000031    0.000010   (  0.000011    0.000008    0.000003 )
      -0.000031    0.033556    0.000005   (  0.000008    0.000013    0.000003 )
       0.000010    0.000005    0.003033   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095047    0.057391   -0.043760   (  0.000029    0.000034    0.000013 )
      -0.067400   -0.138765   -0.029714   (  0.000031    0.000035    0.000013 )
      -0.141439    0.104913   -0.015319   (  0.000029    0.000034    0.000013 )
   M - matrix:
       0.033564    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033564    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 547 obs out of 548 (total:548,skipped:0) (99.82%)
    unit cell:
       3.8706(7)  3.8721(7) 12.880(3)        
      90.026(16) 90.058(16) 89.947(16) 
      V = 193.04(6) 
    unit cell:
       3.87171(19)  3.87171(19) 12.8778(16)       
      90.0         90.0         90.0        
      V = 193.04(3) 
Run 1 has been already processed
Run 2 has been already processed

*** 3D integration started - run 3 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
UB fit with 122 obs out of 178 (total:178,skipped:0) (68.54%)
   UB - matrix:
       0.095043    0.057508   -0.043738   (  0.000101    0.000109    0.000025 )
      -0.067810   -0.138377   -0.029896   (  0.000098    0.000106    0.000024 )
      -0.141379    0.105434   -0.015264   (  0.000122    0.000132    0.000030 )
   M - matrix:
       0.033619   -0.000057    0.000028   (  0.000042    0.000030    0.000008 )
      -0.000057    0.033572    0.000012   (  0.000030    0.000042    0.000008 )
       0.000028    0.000012    0.003040   (  0.000008    0.000008    0.000003 )
    unit cell:
       3.868(2)  3.871(2) 12.865(7)       
      90.07(4)  90.16(4)  89.90(5)  
      V = 192.66(19) 
OTKP changes: 178 1 1 1 
OTKP changes: 178 1 1 1 
   No constraint
   UB - matrix:
       0.094875    0.057971   -0.043901   (  0.000067    0.000064    0.000022 )
      -0.068134   -0.138552   -0.029989   (  0.000067    0.000064    0.000022 )
      -0.141798    0.105781   -0.015294   (  0.000072    0.000069    0.000024 )
   M - matrix:
       0.033750   -0.000059    0.000047   (  0.000026    0.000018    0.000006 )
      -0.000059    0.033747   -0.000008   (  0.000018    0.000024    0.000006 )
       0.000047   -0.000008    0.003061   (  0.000006    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.094875    0.057971   -0.043901   (  0.000067    0.000064    0.000022 )
      -0.068134   -0.138552   -0.029989   (  0.000067    0.000064    0.000022 )
      -0.141798    0.105781   -0.015294   (  0.000072    0.000069    0.000024 )
   M - matrix:
       0.033735    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033735    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003050   (  0.000000    0.000000    0.000002 )
UB fit with 177 obs out of 178 (total:178,skipped:0) (99.44%)
    unit cell:
       3.8610(15)  3.8611(15) 12.821(5)       
      89.96(3)    90.26(3)    89.90(3)  
      V = 191.13(13) 
    unit cell:
       3.8591(6)  3.8591(6) 12.834(4)       
      90.0       90.0       90.0      
      V = 191.13(7) 
Run 3 Omega scan: (-90.000 - 10.000,100 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 768 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094875    0.057971   -0.043901   (  0.000067    0.000064    0.000022 )
      -0.068134   -0.138552   -0.029989   (  0.000067    0.000064    0.000022 )
      -0.141798    0.105781   -0.015294   (  0.000072    0.000069    0.000024 )
   M - matrix:
       0.033750   -0.000059    0.000047   (  0.000026    0.000018    0.000006 )
      -0.000059    0.033747   -0.000008   (  0.000018    0.000024    0.000006 )
       0.000047   -0.000008    0.003061   (  0.000006    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.094875    0.057971   -0.043901   (  0.000067    0.000064    0.000022 )
      -0.068134   -0.138552   -0.029989   (  0.000067    0.000064    0.000022 )
      -0.141798    0.105781   -0.015294   (  0.000072    0.000069    0.000024 )
   M - matrix:
       0.033735    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033735    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003050   (  0.000000    0.000000    0.000002 )
UB fit with 177 obs out of 178 (total:178,skipped:0) (99.44%)
    unit cell:
       3.8610(15)  3.8611(15) 12.821(5)       
      89.96(3)    90.26(3)    89.90(3)  
      V = 191.13(13) 
    unit cell:
       3.8591(6)  3.8591(6) 12.834(4)       
      90.0       90.0       90.0      
      V = 191.13(7) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094875    0.057971   -0.043901   (  0.000067    0.000064    0.000022 )
      -0.068134   -0.138552   -0.029989   (  0.000067    0.000064    0.000022 )
      -0.141798    0.105781   -0.015294   (  0.000072    0.000069    0.000024 )
   M - matrix:
       0.033750   -0.000059    0.000047   (  0.000026    0.000018    0.000006 )
      -0.000059    0.033747   -0.000008   (  0.000018    0.000024    0.000006 )
       0.000047   -0.000008    0.003061   (  0.000006    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.094875    0.057971   -0.043901   (  0.000067    0.000064    0.000022 )
      -0.068134   -0.138552   -0.029989   (  0.000067    0.000064    0.000022 )
      -0.141798    0.105781   -0.015294   (  0.000072    0.000069    0.000024 )
   M - matrix:
       0.033735    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033735    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003050   (  0.000000    0.000000    0.000002 )
UB fit with 177 obs out of 178 (total:178,skipped:0) (99.44%)
    unit cell:
       3.8610(15)  3.8611(15) 12.821(5)       
      89.96(3)    90.26(3)    89.90(3)  
      V = 191.13(13) 
    unit cell:
       3.8591(6)  3.8591(6) 12.834(4)       
      90.0       90.0       90.0      
      V = 191.13(7) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 3) *******
   No constraint
   UB - matrix:
       0.183703   -0.000238    0.000207   (  0.000078    0.000076    0.000026 )
      -0.000004    0.183718   -0.000040   (  0.000030    0.000029    0.000010 )
      -0.000073    0.000054    0.055304   (  0.000073    0.000071    0.000025 )
   M - matrix:
       0.033747   -0.000044    0.000034   (  0.000029    0.000015    0.000006 )
      -0.000044    0.033752   -0.000004   (  0.000015    0.000011    0.000004 )
       0.000034   -0.000004    0.003059   (  0.000006    0.000004    0.000003 )
   Constraint
   UB - matrix:
       0.183703   -0.000238    0.000207   (  0.000078    0.000076    0.000026 )
      -0.000004    0.183718   -0.000040   (  0.000030    0.000029    0.000010 )
      -0.000073    0.000054    0.055304   (  0.000073    0.000071    0.000025 )
   M - matrix:
       0.033746    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033746    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003051   (  0.000000    0.000000    0.000001 )
UB fit with 178 obs out of 178 (total:178,skipped:0) (100.00%)
    unit cell:
       3.8611(16)  3.8608(6) 12.825(6)       
      89.98(2)    90.19(4)   89.92(2)  
      V = 191.19(12) 
    unit cell:
       3.8594(4)  3.8594(4) 12.836(3)       
      90.0       90.0       90.0      
      V = 191.19(5) 
*** End best per run unit cell (run 3) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095188    0.057556   -0.043877   (  0.000029    0.000033    0.000012 )
      -0.067493   -0.139092   -0.029809   (  0.000032    0.000037    0.000013 )
      -0.141770    0.105196   -0.015352   (  0.000033    0.000038    0.000014 )
   M - matrix:
       0.033715   -0.000047    0.000012   (  0.000012    0.000009    0.000003 )
      -0.000047    0.033725    0.000006   (  0.000009    0.000013    0.000003 )
       0.000012    0.000006    0.003049   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095188    0.057556   -0.043877   (  0.000029    0.000033    0.000012 )
      -0.067493   -0.139092   -0.029809   (  0.000032    0.000037    0.000013 )
      -0.141770    0.105196   -0.015352   (  0.000033    0.000038    0.000014 )
   M - matrix:
       0.033692    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033692    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003053   (  0.000000    0.000000    0.000001 )
UB fit with 547 obs out of 548 (total:548,skipped:0) (99.82%)
    unit cell:
       3.8630(8)  3.8624(8) 12.845(3)        
      90.033(17) 90.067(16) 89.920(16) 
      V = 191.64(7) 
    unit cell:
       3.8640(2)  3.8640(2) 12.8356(19)       
      90.0       90.0       90.0        
      V = 191.64(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 5 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
1680 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:13:46 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 10.000,100 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2853639.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2317.0000 max=26016.0000
PROFFIT INFO: num of signal pixels: min=295 max=3252
PROFFIT INFO: Inet: min=-9602.7402 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=247.68
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      136     312     442     538     617     822    1124    1414    1591    1669    1679
Percent      8.1    18.6    26.3    32.0    36.7    49.0    66.9    84.2    94.8    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1675     99.70 (completely separated)
 10- 20            5      0.30
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1680    100.00%
Overall                   0.31% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    437098           167       1075293.47          71.74     100.00
    430758-    196544           167        291585.47          36.31     100.00
    196296-    110246           167        141310.49          22.95     100.00
    110111-     64472           167         84589.80          15.89     100.00
     64265-     35854           167         48694.02          10.35     100.00
     35735-     20982           167         27805.66           7.15      98.20
     20917-     10112           167         15114.69           4.22      59.88
     10111-      4902           167          7425.94           2.24      22.16
      4893-       972           167          2864.95           0.90       2.99
       966-     -9603           176         -1859.25          -0.45       0.00
------------------------------------------------------------------------------------
   4926351-     -9603          1679        168365.15          17.04      67.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91           167        555656.52          47.31       86.23
      1.87-      1.60           167        226496.91          25.80       85.03
      1.60-      1.34           167        263741.10          23.21       83.23
      1.34-      1.21           167        113130.50          15.65       72.46
      1.21-      1.10           167        176264.09          20.28       79.64
      1.10-      1.01           167        120834.05          14.35       82.04
      1.01-      0.93           167         77213.38           8.56       61.68
      0.93-      0.87           167         56929.26           6.62       50.90
      0.87-      0.82           167         72006.79           6.22       47.31
      0.82-      0.73           176         28895.21           3.11       32.95
------------------------------------------------------------------------------------
      6.40-      0.73          1679        168365.15          17.04       67.96
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:13:46 2017
Sorting 1679 observations
113 unique observations with >     7.00 F2/sig(F2)
1679 observations in 3 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2      97     305
Total number of frames 305
Maximum number of 113 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1679 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      33      71
    3       0      32     104
Total number of frames 104
Number of detector regions 16
Observations within the detector region: min=48 (region #14), max=173 (region #4), average=104.9
904 observations >     7.00 F2/sig(F2)
904 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0      32     103
Total number of frames 103
Observations within the detector region: min=26 (region #15), max=96 (region #9), average=56.5
Removing 'redundancy=1' reflections
Average redundancy: 7.2 (Out of 904 removed 10 = 894, unique = 124)
894 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0      32     103
Total number of frames 103
Observations within the detector region: min=26 (region #15), max=95 (region #9), average=55.9
124 unique data precomputed (should be 124)
124 unique data with 894 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 7.2 (Out of 894 removed 0 = 894, unique = 124)
124 unique data precomputed (should be 124)
124 unique data with 894 observations
RMS deviation of equivalent data = 0.22611
Rint = 0.16738
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.16044,  wR=   0.23396
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13794,  wR=   0.20911,  Acormin=0.655,  Acormax=1.186, Acor_av=0.854
 F test:    Probability=1.000, F=     1.344
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12305,  wR=   0.19796,  Acormin=0.598,  Acormax=1.241, Acor_av=0.861
 F test:    Probability=0.999, F=     1.252
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13090,  wR=   0.20358,  Acormin=0.492,  Acormax=1.430, Acor_av=0.721
 F test:    Probability=0.000, F=     0.877
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.11979,  wR=   0.19307,  Acormin=0.433,  Acormax=1.447, Acor_av=0.701
 F test:    Probability=0.716, F=     1.043
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12544,  wR=   0.19857,  Acormin=0.331,  Acormax=1.155, Acor_av=0.568
 F test:    Probability=0.000, F=     0.942
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12782,  wR=   0.19001,  Acormin=0.373,  Acormax=1.945, Acor_av=0.621
 F test:    Probability=0.000, F=     0.903
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11162,  wR=   0.17715,  Acormin=0.283,  Acormax=1.788, Acor_av=0.616
 F test:    Probability=0.988, F=     1.180
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.10576,  wR=   0.17511,  Acormin=0.256,  Acormax=1.074, Acor_av=0.514
 F test:    Probability=1.000, F=     1.302
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.09524,  wR=   0.15946,  Acormin=0.236,  Acormax=1.273, Acor_av=0.445
 F test:    Probability=1.000, F=     1.581
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.09794,  wR=   0.15879,  Acormin=0.330,  Acormax=2.095, Acor_av=0.612
 F test:    Probability=1.000, F=     1.503
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.09483,  wR=   0.15579,  Acormin=0.319,  Acormax=1.733, Acor_av=0.582
 F test:    Probability=1.000, F=     1.597
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.08781,  wR=   0.14904,  Acormin=0.272,  Acormax=0.961, Acor_av=0.460
 F test:    Probability=1.000, F=     1.844
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08383,  wR=   0.14244,  Acormin=0.200,  Acormax=1.266, Acor_av=0.479
 F test:    Probability=1.000, F=     1.992
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08226,  wR=   0.13606,  Acormin=0.272,  Acormax=1.255, Acor_av=0.498
 F test:    Probability=1.000, F=     2.025

Final absorption model (ne=2, no=1):
   Rint=   0.12305, Acormin=0.598, Acormax=1.241, Acor_av=0.861

Combined refinement in use
Rint:    0.17918
There are 103 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00669
Absorption correction model - max even order: 2, max odd order: 1 (8 parameters)
Refinement control: 134 pars with 9045 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22611
Using Levenberg-Marquardt:    0.00010
New wR=   0.13839
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16738 with corrections    0.10094
Rint for all data:        0.17918 with corrections    0.11513
2 observations identified as outliers and rejected
Cycle 2
wR=   0.13437
Using Levenberg-Marquardt:    0.00001
New wR=   0.13791
Using Levenberg-Marquardt:    0.00010
New wR=   0.13785
Using Levenberg-Marquardt:    0.00100
New wR=   0.13745
Using Levenberg-Marquardt:    0.01000
New wR=   0.13641
Using Levenberg-Marquardt:    0.10000
New wR=   0.13557
Using Levenberg-Marquardt:    1.00000
New wR=   0.13471
Using Levenberg-Marquardt:   10.00000
New wR=   0.13439
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16439 with corrections    0.09883
Rint for all data:        0.17918 with corrections    0.11499
Final wR=   0.13439
Final frame scales: Min=  0.5322 Max=  1.2210
Final detector scales: Min=  0.8346 Max=  1.0276
Final absorption correction factors: Amin=  0.5199 Amax=  1.4121
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-14820.7061 max=3658967.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=503.2930 max=25325.7891

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/3 frame:2/110
1679 reflections read from tmp file
314 reflections are rejected (284 as outliers, 30 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     29     32     33     45     35     16     15      5     31

Initial Chi^2=   1.88834
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.97677
Current error model SIG(F2)^2 = 232.46*I_RAW +  60.86*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98886
Current error model SIG(F2)^2 = 208.73*I_RAW +  80.82*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99816
Current error model SIG(F2)^2 = 202.78*I_RAW +  84.55*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99968
Current error model SIG(F2)^2 = 201.75*I_RAW +  85.26*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99994
Current error model SIG(F2)^2 = 201.56*I_RAW +  85.39*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99994
Final error model SIG(F2)^2 = 201.56*I_RAW +  85.39*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3658968-    412344           167        952483.60          33.06     100.00
    408977-    185848           167        277495.46          17.05     100.00
    185656-    104054           167        132265.46          11.28     100.00
    103771-     60253           167         82092.35           8.10     100.00
     59563-     35211           167         46802.84           5.74      98.20
     35045-     20648           167         27279.65           4.33      83.23
     20549-     10254           167         15189.55           2.91      36.53
     10231-      4964           167          7417.75           1.92       8.38
      4954-       918           167          2980.52           1.01       0.60
       917-    -14821           176         -2088.31          -0.50       0.00
------------------------------------------------------------------------------------
   3658968-    -14821          1679        153354.17           8.44      62.36
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91           167        477206.24          22.29       86.23
      1.87-      1.60           167        206594.76          12.43       75.45
      1.60-      1.34           167        247591.11          11.32       79.64
      1.34-      1.21           167        104651.83           7.74       68.26
      1.21-      1.10           167        161842.02           9.96       74.85
      1.10-      1.01           167        114940.05           7.26       73.05
      1.01-      0.93           167         76928.20           4.58       56.29
      0.93-      0.87           167         53999.70           3.65       47.31
      0.87-      0.82           167         66697.40           3.51       38.92
      0.82-      0.73           176         29751.62           2.01       25.57
------------------------------------------------------------------------------------
      6.40-      0.73          1679        153354.17           8.44       62.36
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91           167        477206.24          22.29       86.23
      6.40-      1.60           334        341900.50          17.36       80.84
      6.40-      1.34           501        310464.04          15.35       80.44
      6.40-      1.21           668        259010.99          13.45       77.40
      6.40-      1.10           835        239577.19          12.75       76.89
      6.40-      1.01          1002        218804.34          11.83       76.25
      6.40-      0.93          1169        198536.32          10.80       73.40
      6.40-      0.87          1336        180469.24           9.91       70.13
      6.40-      0.82          1503        167827.92           9.19       66.67
      6.40-      0.73          1679        153354.17           8.44       62.36
------------------------------------------------------------------------------------
      6.40-      0.73          1679        153354.17           8.44       62.36
 
Scale applied to data: s=0.273 (maximum obs:3658967.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.115; Rsigma      0.066:  data 1679  -> merged 273
With outlier rejection...
Rint      0.099; Rsigma      0.066:  data 1639  -> merged 273
Rejected total: 40, method kkm 36, method Blessing 4

Completeness
direct cell (a, b, c) = (3.864, 3.864, 12.836), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.726790, 6.417813


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.83 -    1.87       20       21     9.20    95.24      184
   1.85 -    1.43       21       21    11.38   100.00      239
   1.43 -    1.23       21       21     9.14   100.00      192
   1.23 -    1.14       21       21     8.33   100.00      175
   1.12 -    1.04       21       21     7.62   100.00      160
   1.04 -    0.96       21       21     5.76   100.00      121
   0.96 -    0.92       21       21     5.48   100.00      115
   0.92 -    0.88       21       21     5.10   100.00      107
   0.88 -    0.85       21       21     5.05   100.00      106
   0.84 -    0.80       28       28     4.43   100.00      124
 ---------------------------------------------------------------
  12.83 -    0.80      216      217     7.05    99.54     1523
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:13:47 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.862963   3.862357  12.844609  90.0334  90.0673  89.9198 

    1639 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.34


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    819    822    815    818   1228   1104   1096   1639


N (int>3sigma) =      0    512    514    552    447    789    677    672   1016


Mean intensity =    0.0   42.0   39.6   28.7   16.3   36.8   43.3   43.2   41.4


Mean int/sigma =    0.0    8.7    8.4    7.6    4.9    8.2    8.5    8.4    8.3

Lattice type: P chosen          Volume:       191.64

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.862    3.863   12.845   89.93   89.97   89.92 

Niggli form:     a.a =    14.918      b.b =    14.922      c.c =   164.984
                 b.c =     0.058      a.c =     0.029      a.b =     0.021 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.068    TETRAGONAL P-lattice R(int) = 0.100 [  1366] Vol =    191.6
Cell:    3.862   3.863  12.845   89.93   89.97   89.92    Volume:       191.64
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.077  ORTHORHOMBIC C-lattice R(int) = 0.100 [  1323] Vol =    383.3
Cell:    5.466   5.459  12.845   89.98   89.93   89.99    Volume:       383.29
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.068  ORTHORHOMBIC P-lattice R(int) = 0.097 [  1305] Vol =    191.6
Cell:    3.862   3.863  12.845   89.93   89.97   89.92    Volume:       191.64
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.030    MONOCLINIC C-lattice R(int) = 0.096 [  1115] Vol =    191.6
Cell:    5.466   5.459  12.845   89.98   90.07   90.01    Volume:       383.29
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.051    MONOCLINIC C-lattice R(int) = 0.096 [  1115] Vol =    191.6
Cell:    5.466   5.459  12.845   90.02   90.07   89.99    Volume:       383.29
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.062    MONOCLINIC P-lattice R(int) = 0.090 [  1120] Vol =    191.6
Cell:    3.862   3.863  12.845   90.07   90.03   89.92    Volume:       191.64
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.065    MONOCLINIC P-lattice R(int) = 0.092 [  1145] Vol =    191.6
Cell:    3.862  12.845   3.863   89.93   90.08   90.03    Volume:       191.64
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.036    MONOCLINIC P-lattice R(int) = 0.092 [  1103] Vol =    191.6
Cell:    3.863   3.862  12.845   90.03   90.07   89.92    Volume:       191.64
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.081 [   816] Vol =    191.6
Cell:    3.862   3.863  12.845   89.93   89.97   89.92    Volume:       191.64
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    822    819    815    818   1228   1104   1096   1639


N (int>3sigma) =      0    514    512    552    447    789    677    672   1016


Mean intensity =    0.0   39.6   42.0   28.7   16.3   36.8   43.3   43.2   41.4


Mean int/sigma =    0.0    8.4    8.7    7.6    4.9    8.2    8.5    8.4    8.3


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.069 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        13    20    45    12   265   252   251   167
 N I>3s    9    15     0     0   197   167   156    95
 <I>    69.4  56.8  -0.2   0.3  38.5  46.1  20.5  31.2
 <I/s>  10.1  11.1  -0.2   0.4  10.3  10.5   6.1   6.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.099     1332
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.102     1397

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.862357   3.862963  12.844609  89.9327  89.9666  89.9198
ZERR    1.00   0.000790   0.000771   0.002629   0.0164   0.0166   0.0164
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3445384-  309978      223      212       27    7.9    806547.67    30.02    0.073    0.082
   307794-  119243      197      189       27    7.0    201796.26    13.87    0.110    0.123
   118305-   77047      191      187       27    6.9    100195.47     9.27    0.160    0.170
    76586-   41953      176      169       27    6.3     55257.74     6.45    0.164    0.187
    41872-   26679      153      147       27    5.4     34234.07     4.30    0.239    0.249
    26600-   15657      165      165       27    6.1     21716.50     3.89    0.243    0.274
    15560-    8541      139      137       27    5.1     10701.87     2.33    0.313    0.399
     8316-    3668      147      145       27    5.4      5613.71     1.54    0.390    0.524
     3495-     889      141      141       27    5.2      2142.78     0.56    0.782    1.376
      698-   -6089      147      147       30    4.9     -1040.31    -0.23    0.932    2.228
------------------------------------------------------------------------------------------
  3445384-   -6089     1679     1639      273    6.0    151462.90     8.34    0.099    0.116
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      261      256       27             9.5    369294.35    18.66    0.059    0.065     0.030
1.68-1.29      294      289       27            10.7    216744.77    10.70    0.090    0.094     0.050
1.28-1.15      229      228       27             8.4    110688.76     7.73    0.153    0.180     0.083
1.14-1.03      214      206       27             7.6    153627.15     8.93    0.146    0.172     0.080
1.02-0.94      150      145       27             5.4     58112.43     4.11    0.129    0.110     0.145
0.93-0.89      154      148       27             5.5     61343.81     4.22    0.181    0.216     0.156
0.89-0.84      140      137       28             4.9     69426.83     3.61    0.124    0.117     0.135
0.84-0.80      121      117       27             4.3     35490.40     2.15    0.154    0.176     0.230
0.79-0.76       70       68       29             2.3     26631.01     2.09    0.182    0.180     0.307
0.76-0.73       46       45       27             1.7     26776.00     2.04    0.174    0.173     0.297
------------------------------------------------------------------------------------------------------
 inf-0.73     1679     1639      273             6.0    151462.90     8.34    0.099    0.116     0.066
 inf-0.80     1560     1523      216             7.1    160622.20     8.81    0.098    0.113     0.063
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      256       28       27   96.4      9.5    369294.35    60.88    0.059    0.011
1.68-1.29      289       27       27  100.0     10.7    216744.77    33.89    0.090    0.017
1.28-1.15      228       27       27  100.0      8.4    110688.76    22.40    0.153    0.030
1.14-1.03      206       27       27  100.0      7.6    153627.15    25.03    0.146    0.031
1.02-0.94      145       27       27  100.0      5.4     58112.43     9.40    0.129    0.056
0.93-0.89      148       27       27  100.0      5.5     61343.81    10.13    0.181    0.070
0.89-0.84      137       28       28  100.0      4.9     69426.83     7.95    0.124    0.058
0.84-0.80      117       27       27  100.0      4.3     35490.40     4.30    0.154    0.113
0.79-0.76       68       32       29   90.6      2.3     26631.01     3.35    0.182    0.194
0.76-0.73       45       40       27   67.5      1.7     26776.00     2.96    0.174    0.180
--------------------------------------------------------------------------------------------
 inf-0.73     1639      290      273   94.1      6.0    151462.90    24.68    0.099    0.035
 inf-0.80     1523      217      216   99.5      7.1    160622.20    26.30    0.098    0.029
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095172    0.057576   -0.043879   (  0.000029    0.000034    0.000012 )
      -0.067511   -0.139071   -0.029812   (  0.000032    0.000037    0.000014 )
      -0.141777    0.105206   -0.015353   (  0.000032    0.000037    0.000014 )
   M - matrix:
       0.033716   -0.000048    0.000013   (  0.000012    0.000009    0.000003 )
      -0.000048    0.033724    0.000004   (  0.000009    0.000014    0.000003 )
       0.000013    0.000004    0.003050   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095172    0.057576   -0.043879   (  0.000029    0.000034    0.000012 )
      -0.067511   -0.139071   -0.029812   (  0.000032    0.000037    0.000014 )
      -0.141777    0.105206   -0.015353   (  0.000032    0.000037    0.000014 )
   M - matrix:
       0.033693    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033693    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003053   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8629(8)  3.8624(8) 12.844(3)        
      90.024(17) 90.075(17) 89.919(16) 
      V = 191.63(7) 
    unit cell:
       3.8639(2)  3.8639(2) 12.8355(19)       
      90.0       90.0       90.0        
      V = 191.63(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 10.000,100 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2853639.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2317.0000 max=26016.0000
PROFFIT INFO: num of signal pixels: min=295 max=3252
PROFFIT INFO: Inet: min=-9602.7402 max=4926350.5000
PROFFIT INFO: sig(Inet): min=657.4442 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=247.68
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      272     624     884    1076    1234    1644    2248    2828    3182    3338    3358
Percent      8.1    18.6    26.3    32.0    36.7    49.0    66.9    84.2    94.8    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1675     99.70 (completely separated)
 10- 20            5      0.30
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1680    100.00%
Overall                   0.31% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    437098           167       1075293.47          71.74     100.00
    430758-    196544           167        291585.47          36.31     100.00
    196296-    110246           167        141310.49          22.95     100.00
    110111-     64472           167         84589.80          15.89     100.00
     64265-     35854           167         48694.02          10.35     100.00
     35735-     20982           167         27805.66           7.15      98.20
     20917-     10112           167         15114.69           4.22      59.88
     10111-      4902           167          7425.94           2.24      22.16
      4893-       972           167          2864.95           0.90       2.99
       966-     -9603           176         -1859.25          -0.45       0.00
------------------------------------------------------------------------------------
   4926351-     -9603          1679        168365.15          17.04      67.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91           167        555656.52          47.31       86.23
      1.87-      1.60           167        226496.91          25.80       85.03
      1.60-      1.34           167        263741.10          23.21       83.23
      1.34-      1.21           167        113130.50          15.65       72.46
      1.21-      1.10           167        176264.09          20.28       79.64
      1.10-      1.01           167        120834.05          14.35       82.04
      1.01-      0.93           167         77213.38           8.56       61.68
      0.93-      0.87           167         56929.26           6.62       50.90
      0.87-      0.82           167         72006.79           6.22       47.31
      0.82-      0.73           176         28895.21           3.11       32.95
------------------------------------------------------------------------------------
      6.40-      0.73          1679        168365.15          17.04       67.96
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:13:47 2017
Sorting 1679 observations
88 unique observations with >     7.00 F2/sig(F2)
1679 observations in 3 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2      97     305
Total number of frames 305
Maximum number of 88 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
1679 observations in 3 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      24      79
Total number of frames 79
Number of detector regions 16
Observations within the detector region: min=48 (region #14), max=173 (region #4), average=104.9
904 observations >     7.00 F2/sig(F2)
904 observations in 3 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      24      79
Total number of frames 79
Observations within the detector region: min=26 (region #15), max=96 (region #9), average=56.5
Removing 'redundancy=1' reflections
Average redundancy: 9.3 (Out of 904 removed 7 = 897, unique = 96)
897 observations in 3 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      24      79
Total number of frames 79
Observations within the detector region: min=26 (region #15), max=95 (region #9), average=56.1
96 unique data precomputed (should be 96)
96 unique data with 897 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 9.3 (Out of 897 removed 0 = 897, unique = 96)
96 unique data precomputed (should be 96)
96 unique data with 897 observations
RMS deviation of equivalent data = 0.23310
Rint = 0.16676
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.16049,  wR=   0.23623
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13925,  wR=   0.21186,  Acormin=0.650,  Acormax=1.191, Acor_av=0.852
 F test:    Probability=1.000, F=     1.320
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12470,  wR=   0.20154,  Acormin=0.595,  Acormax=1.272, Acor_av=0.858
 F test:    Probability=0.999, F=     1.242
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13251,  wR=   0.20669,  Acormin=0.487,  Acormax=1.464, Acor_av=0.714
 F test:    Probability=0.000, F=     0.879
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12173,  wR=   0.19722,  Acormin=0.425,  Acormax=1.478, Acor_av=0.691
 F test:    Probability=0.696, F=     1.037
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12817,  wR=   0.20302,  Acormin=0.319,  Acormax=1.162, Acor_av=0.555
 F test:    Probability=0.000, F=     0.927
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.13016,  wR=   0.19555,  Acormin=0.367,  Acormax=1.968, Acor_av=0.615
 F test:    Probability=0.000, F=     0.896
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11596,  wR=   0.18408,  Acormin=0.276,  Acormax=1.851, Acor_av=0.605
 F test:    Probability=0.948, F=     1.124
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11006,  wR=   0.18272,  Acormin=0.246,  Acormax=1.051, Acor_av=0.494
 F test:    Probability=0.998, F=     1.236
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.09865,  wR=   0.16505,  Acormin=0.228,  Acormax=1.246, Acor_av=0.422
 F test:    Probability=1.000, F=     1.517
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10104,  wR=   0.16490,  Acormin=0.322,  Acormax=2.312, Acor_av=0.606
 F test:    Probability=1.000, F=     1.453
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.09922,  wR=   0.16300,  Acormin=0.303,  Acormax=1.977, Acor_av=0.569
 F test:    Probability=1.000, F=     1.501
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.08939,  wR=   0.15451,  Acormin=0.258,  Acormax=1.085, Acor_av=0.431
 F test:    Probability=1.000, F=     1.832
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08554,  wR=   0.14684,  Acormin=0.195,  Acormax=1.180, Acor_av=0.452
 F test:    Probability=1.000, F=     1.971
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08355,  wR=   0.14010,  Acormin=0.245,  Acormax=1.155, Acor_av=0.471
 F test:    Probability=1.000, F=     2.024

Final absorption model (ne=2, no=1):
   Rint=   0.12470, Acormin=0.595, Acormax=1.272, Acor_av=0.858

Combined refinement in use
Rint:    0.17894
There are 79 active scales (one needs to be fixed)
Refinement control: frame scale #68 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00668
Absorption correction model - max even order: 2, max odd order: 1 (8 parameters)
Refinement control: 110 pars with 6105 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23310
Using Levenberg-Marquardt:    0.00010
New wR=   0.15076
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16676 with corrections    0.10553
Rint for all data:        0.17894 with corrections    0.12014
2 observations identified as outliers and rejected
Cycle 2
wR=   0.14565
Using Levenberg-Marquardt:    0.00001
New wR=   0.14692
Using Levenberg-Marquardt:    0.00010
New wR=   0.14692
Using Levenberg-Marquardt:    0.00100
New wR=   0.14689
Using Levenberg-Marquardt:    0.01000
New wR=   0.14664
Using Levenberg-Marquardt:    0.10000
New wR=   0.14599
Using Levenberg-Marquardt:    1.00000
New wR=   0.14554
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16438 with corrections    0.10224
Rint for all data:        0.17894 with corrections    0.11904
Final wR=   0.14554
Final frame scales: Min=  0.5647 Max=  1.2356
Final detector scales: Min=  0.8143 Max=  1.0198
Final absorption correction factors: Amin=  0.4615 Amax=  1.4966
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-15963.5928 max=3733172.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=503.1921 max=25600.3457

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/3 frame:2/110
1679 reflections read from tmp file
306 reflections are rejected (283 as outliers, 23 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     17     18     21     19     16     14      8     10     57

Initial Chi^2=   1.77043
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.98076
Current error model SIG(F2)^2 = 209.70*I_RAW +  65.77*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99297
Current error model SIG(F2)^2 = 192.02*I_RAW +  81.64*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99860
Current error model SIG(F2)^2 = 187.44*I_RAW +  85.43*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99969
Current error model SIG(F2)^2 = 186.42*I_RAW +  86.35*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99993
Current error model SIG(F2)^2 = 186.19*I_RAW +  86.56*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99993
Final error model SIG(F2)^2 = 186.19*I_RAW +  86.56*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3733172-    412243           167        958744.39          34.41     100.00
    409012-    184009           167        278137.09          17.75     100.00
    183497-    105263           167        132661.40          11.70     100.00
    105202-     59257           167         82104.82           8.32     100.00
     59217-     35009           167         46712.23           5.99      98.80
     35005-     20652           167         27256.83           4.49      88.02
     20520-     10370           167         15130.76           2.99      38.32
     10360-      5092           167          7409.57           1.96       8.38
      5086-       969           167          2986.39           1.03       0.60
       904-    -15964           176         -2078.09          -0.51       0.00
------------------------------------------------------------------------------------
   3733172-    -15964          1679        154065.05           8.76      63.07
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91           167        482475.78          23.18       86.23
      1.87-      1.60           167        208132.91          12.92       75.45
      1.60-      1.34           167        246178.00          11.76       80.24
      1.34-      1.21           167        104370.64           8.03       68.26
      1.21-      1.10           167        163792.13          10.34       74.85
      1.10-      1.01           167        115520.25           7.53       74.25
      1.01-      0.93           167         76433.02           4.75       58.08
      0.93-      0.87           167         53919.21           3.78       48.50
      0.87-      0.82           167         66487.65           3.63       40.12
      0.82-      0.73           176         30025.66           2.07       26.70
------------------------------------------------------------------------------------
      6.40-      0.73          1679        154065.05           8.76       63.07
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.40-      1.91           167        482475.78          23.18       86.23
      6.40-      1.60           334        345304.35          18.05       80.84
      6.40-      1.34           501        312262.23          15.95       80.64
      6.40-      1.21           668        260289.33          13.97       77.54
      6.40-      1.10           835        240989.89          13.24       77.01
      6.40-      1.01          1002        220078.28          12.29       76.55
      6.40-      0.93          1169        199557.53          11.21       73.91
      6.40-      0.87          1336        181352.74          10.29       70.73
      6.40-      0.82          1503        168589.95           9.55       67.33
      6.40-      0.73          1679        154065.05           8.76       63.07
------------------------------------------------------------------------------------
      6.40-      0.73          1679        154065.05           8.76       63.07
 
Scale applied to data: s=0.268 (maximum obs:3733172.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.119; Rsigma      0.064:  data 1679  -> merged 204
With outlier rejection...
Rint      0.107; Rsigma      0.065:  data 1651  -> merged 204
Rejected total: 28, method kkm 22, method Blessing 6

Completeness
direct cell (a, b, c) = (3.864, 3.864, 12.836), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.726768, 6.417765


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.83 -    2.14       15       16     8.67    93.75      130
   2.08 -    1.60       16       16    13.56   100.00      217
   1.54 -    1.29       16       16    12.31   100.00      197
   1.28 -    1.17       16       16    12.06   100.00      193
   1.17 -    1.07       16       16     9.44   100.00      151
   1.06 -    0.97       16       16    10.44   100.00      167
   0.97 -    0.93       16       16     7.94   100.00      127
   0.92 -    0.88       16       16     6.88   100.00      110
   0.88 -    0.84       16       16     7.88   100.00      126
   0.84 -    0.80       18       18     6.44   100.00      116
 ---------------------------------------------------------------
  12.83 -    0.80      161      162     9.53    99.38     1534
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:13:47 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.862963   3.862357  12.844609  90.0334  90.0673  89.9198 

    1639 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.34


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    819    822    815    818   1228   1104   1096   1639


N (int>3sigma) =      0    512    514    552    447    789    677    672   1016


Mean intensity =    0.0   42.0   39.6   28.7   16.3   36.8   43.3   43.2   41.4


Mean int/sigma =    0.0    8.7    8.4    7.6    4.9    8.2    8.5    8.4    8.3

Lattice type: P chosen          Volume:       191.64

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    0.0000  1.0000  0.0000    1.0000  0.0000  0.0000    0.0000  0.0000 -1.0000

Unitcell:       3.862    3.863   12.845   89.93   89.97   89.92 

Niggli form:     a.a =    14.918      b.b =    14.922      c.c =   164.984
                 b.c =     0.058      a.c =     0.029      a.b =     0.021 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.068    TETRAGONAL P-lattice R(int) = 0.100 [  1366] Vol =    191.6
Cell:    3.862   3.863  12.845   89.93   89.97   89.92    Volume:       191.64
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.077  ORTHORHOMBIC C-lattice R(int) = 0.100 [  1323] Vol =    383.3
Cell:    5.466   5.459  12.845   89.98   89.93   89.99    Volume:       383.29
Matrix: 1.0000  1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.068  ORTHORHOMBIC P-lattice R(int) = 0.097 [  1305] Vol =    191.6
Cell:    3.862   3.863  12.845   89.93   89.97   89.92    Volume:       191.64
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.030    MONOCLINIC C-lattice R(int) = 0.096 [  1115] Vol =    191.6
Cell:    5.466   5.459  12.845   89.98   90.07   90.01    Volume:       383.29
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.051    MONOCLINIC C-lattice R(int) = 0.096 [  1115] Vol =    191.6
Cell:    5.466   5.459  12.845   90.02   90.07   89.99    Volume:       383.29
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.062    MONOCLINIC P-lattice R(int) = 0.090 [  1120] Vol =    191.6
Cell:    3.862   3.863  12.845   90.07   90.03   89.92    Volume:       191.64
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.065    MONOCLINIC P-lattice R(int) = 0.092 [  1145] Vol =    191.6
Cell:    3.862  12.845   3.863   89.93   90.08   90.03    Volume:       191.64
Matrix: 0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.036    MONOCLINIC P-lattice R(int) = 0.092 [  1103] Vol =    191.6
Cell:    3.863   3.862  12.845   90.03   90.07   89.92    Volume:       191.64
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.081 [   816] Vol =    191.6
Cell:    3.862   3.863  12.845   89.93   89.97   89.92    Volume:       191.64
Matrix: 0.0000  1.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    822    819    815    818   1228   1104   1096   1639


N (int>3sigma) =      0    514    512    552    447    789    677    672   1016


Mean intensity =    0.0   39.6   42.0   28.7   16.3   36.8   43.3   43.2   41.4


Mean int/sigma =    0.0    8.4    8.7    7.6    4.9    8.2    8.5    8.4    8.3


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.069 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        13    20    45    12   265   252   251   167
 N I>3s    9    15     0     0   197   167   156    95
 <I>    69.4  56.8  -0.2   0.3  38.5  46.1  20.5  31.2
 <I/s>  10.1  11.1  -0.2   0.4  10.3  10.5   6.1   6.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.099     1332
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.102     1397

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.862357   3.862963  12.844609  89.9327  89.9666  89.9198
ZERR    1.00   0.000790   0.000771   0.002629   0.0164   0.0166   0.0164
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3504089-  294142      246      235       25    9.4    754131.46    29.43    0.079    0.082
   286784-  110356      215      209       25    8.4    177159.68    13.60    0.123    0.141
   110252-   53992      228      223       25    8.9     86574.40     8.51    0.185    0.233
    53896-   28746      246      244       25    9.8     40664.28     5.40    0.221    0.265
    26991-   13140      208      207       25    8.3     20459.64     3.80    0.230    0.270
    13089-    6008      172      171       25    6.8      8603.50     1.96    0.357    0.498
     5936-    1983      156      155       25    6.2      3632.29     1.11    0.545    0.804
     1883-   -4864      208      207       29    7.1      -274.67    -0.05    0.940    2.710
------------------------------------------------------------------------------------------
  3504089-   -4864     1679     1651      204    8.1    151234.36     8.64    0.107    0.119
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      261      255       25            10.2    368345.52    19.34    0.054    0.062     0.029
1.68-1.26      314      310       25            12.4    203181.86    10.77    0.097    0.092     0.050
1.26-1.07      289      284       25            11.4    138396.04     9.04    0.159    0.217     0.073
1.07-0.96      247      242       25             9.7    102628.55     6.63    0.161    0.141     0.099
0.96-0.89      191      188       25             7.5     55243.34     4.00    0.214    0.275     0.160
0.88-0.83      181      180       25             7.2     70532.43     3.71    0.134    0.141     0.132
0.82-0.77      122      119       25             4.8     25857.40     1.84    0.243    0.218     0.284
0.77-0.73       74       73       29             2.5     33893.79     2.43    0.207    0.187     0.254
------------------------------------------------------------------------------------------------------
 inf-0.73     1679     1651      204             8.1    151234.36     8.64    0.107    0.119     0.065
 inf-0.80     1560     1535      161             9.5    160320.45     9.12    0.105    0.116     0.062
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      255       26       25   96.2     10.2    368345.52    64.81    0.054    0.010
1.68-1.26      310       25       25  100.0     12.4    203181.86    41.77    0.097    0.017
1.26-1.07      284       25       25  100.0     11.4    138396.04    31.78    0.159    0.024
1.07-0.96      242       25       25  100.0      9.7    102628.55    22.67    0.161    0.034
0.96-0.89      188       25       25  100.0      7.5     55243.34    11.86    0.214    0.063
0.88-0.83      180       25       25  100.0      7.2     70532.43    10.06    0.134    0.052
0.82-0.77      119       25       25  100.0      4.8     25857.40     4.13    0.243    0.129
0.77-0.73       73       34       29   85.3      2.5     33893.79     4.40    0.207    0.150
--------------------------------------------------------------------------------------------
 inf-0.73     1651      210      204   97.1      8.1    151234.36    29.58    0.107    0.029
 inf-0.80     1535      162      161   99.4      9.5    160320.45    31.50    0.105    0.023
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:15:07 2017)
ID: 2156; threads 26; handles 891; mem 412748.00 (811488.00)kB; time: 2d 21h 39m 50s

MEMORY INFO: Memory PF:980.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.9,peak PF: 507.8, WS: 226.6, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:15:07 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000029    0.000034    0.000012 )
      -0.061217   -0.141574   -0.029603   (  0.000032    0.000037    0.000014 )
      -0.144765    0.099426   -0.015623   (  0.000032    0.000037    0.000014 )
      3.86872 (    0.00077 )     3.86925 (    0.00080 )    12.88557 (    0.00268 )
     89.93104 (    0.01689 )    89.70881 (    0.01658 )    89.99474 (    0.01652 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:15:07 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000029    0.000034    0.000012 )
      -0.061217   -0.141574   -0.029603   (  0.000032    0.000037    0.000014 )
      -0.144765    0.099426   -0.015623   (  0.000032    0.000037    0.000014 )
   M - matrix:
       0.033716   -0.000048    0.000013   (  0.000012    0.000009    0.000003 )
      -0.000048    0.033724    0.000004   (  0.000009    0.000014    0.000003 )
       0.000013    0.000004    0.003050   (  0.000003    0.000003    0.000001 )
    unit cell:
       3.8687(8)  3.8692(8) 12.886(3)        
      89.931(17) 89.709(17) 89.995(17) 
      V = 192.88(7) 
    unit cell:
       3.8639(2)  3.8639(2) 12.8355(19)       
      90.0       90.0       90.0        
      V = 191.63(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=88, end=112,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_88.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_88.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_88.rpb
PROFFITPEAK info: 471 peaks in the peak location table
UB fit with 133 obs out of 182 (total:182,skipped:0) (73.08%)
   UB - matrix:
       0.095532    0.057388   -0.043661   (  0.000118    0.000151    0.000047 )
      -0.067268   -0.138651   -0.029812   (  0.000103    0.000132    0.000041 )
      -0.141164    0.105161   -0.015262   (  0.000125    0.000160    0.000050 )
   M - matrix:
       0.033578   -0.000036   -0.000011   (  0.000044    0.000035    0.000011 )
      -0.000036    0.033576    0.000023   (  0.000035    0.000053    0.000011 )
      -0.000011    0.000023    0.003028   (  0.000011    0.000011    0.000005 )
    unit cell:
       3.871(3)  3.871(3) 12.890(10)       
      90.13(6)  89.94(6)  89.94(6)   
      V = 193.1(2) 
UB fit with 133 obs out of 182 (total:182,skipped:0) (73.08%)
   UB - matrix:
       0.095532    0.057388   -0.043661   (  0.000118    0.000151    0.000047 )
      -0.067268   -0.138651   -0.029812   (  0.000103    0.000132    0.000041 )
      -0.141164    0.105161   -0.015262   (  0.000125    0.000160    0.000050 )
   M - matrix:
       0.033578   -0.000036   -0.000011   (  0.000044    0.000035    0.000011 )
      -0.000036    0.033576    0.000023   (  0.000035    0.000053    0.000011 )
      -0.000011    0.000023    0.003028   (  0.000011    0.000011    0.000005 )
    unit cell:
       3.871(3)  3.871(3) 12.890(10)       
      90.13(6)  89.94(6)  89.94(6)   
      V = 193.1(2) 
OTKP changes: 81 1 1 1 
OTKP changes: 81 1 1 1 
OTKP changes: 81 1 1 1 
   UB - matrix:
       0.095219    0.057675   -0.043687   (  0.000114    0.000122    0.000047 )
      -0.067533   -0.138351   -0.029825   (  0.000106    0.000113    0.000044 )
      -0.141247    0.105315   -0.015242   (  0.000119    0.000128    0.000049 )
   M - matrix:
       0.033578   -0.000040    0.000007   (  0.000043    0.000031    0.000011 )
      -0.000040    0.033559    0.000001   (  0.000031    0.000044    0.000011 )
       0.000007    0.000001    0.003030   (  0.000011    0.000011    0.000005 )
UB fit with 156 obs out of 182 (total:182,skipped:0) (85.71%)
    unit cell:
       3.871(3)  3.872(3) 12.885(10)       
      90.01(6)  90.04(6)  89.93(6)   
      V = 193.1(2) 
UB fit with 156 obs out of 182 (total:182,skipped:0) (85.71%)
   UB - matrix:
       0.095219    0.057675   -0.043687   (  0.000114    0.000122    0.000047 )
      -0.067533   -0.138351   -0.029825   (  0.000106    0.000113    0.000044 )
      -0.141247    0.105315   -0.015242   (  0.000119    0.000128    0.000049 )
   M - matrix:
       0.033578   -0.000040    0.000007   (  0.000043    0.000031    0.000011 )
      -0.000040    0.033559    0.000001   (  0.000031    0.000044    0.000011 )
       0.000007    0.000001    0.003030   (  0.000011    0.000011    0.000005 )
    unit cell:
       3.871(3)  3.872(3) 12.885(10)       
      90.01(6)  90.04(6)  89.93(6)   
      V = 193.1(2) 
OTKP changes: 84 1 1 1 
OTKP changes: 84 1 1 1 
OTKP changes: 84 1 1 1 
OTKP changes: 84 1 1 1 
OTKP changes: 84 1 1 1 
OTKP changes: 84 1 1 1 
182 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 751 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095219    0.057675   -0.043687   (  0.000114    0.000122    0.000047 )
      -0.067533   -0.138351   -0.029825   (  0.000106    0.000113    0.000044 )
      -0.141247    0.105315   -0.015242   (  0.000119    0.000128    0.000049 )
   M - matrix:
       0.033578   -0.000040    0.000007   (  0.000043    0.000031    0.000011 )
      -0.000040    0.033559    0.000001   (  0.000031    0.000044    0.000011 )
       0.000007    0.000001    0.003030   (  0.000011    0.000011    0.000005 )
UB fit with 156 obs out of 182 (total:182,skipped:0) (85.71%)
    unit cell:
       3.871(3)  3.872(3) 12.885(10)       
      90.01(6)  90.04(6)  89.93(6)   
      V = 193.1(2) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095219    0.057675   -0.043687   (  0.000114    0.000122    0.000047 )
      -0.067533   -0.138351   -0.029825   (  0.000106    0.000113    0.000044 )
      -0.141247    0.105315   -0.015242   (  0.000119    0.000128    0.000049 )
   M - matrix:
       0.033578   -0.000040    0.000007   (  0.000043    0.000031    0.000011 )
      -0.000040    0.033559    0.000001   (  0.000031    0.000044    0.000011 )
       0.000007    0.000001    0.003030   (  0.000011    0.000011    0.000005 )
UB fit with 156 obs out of 182 (total:182,skipped:0) (85.71%)
    unit cell:
       3.871(3)  3.872(3) 12.885(10)       
      90.01(6)  90.04(6)  89.93(6)   
      V = 193.1(2) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=88, end=112,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_88.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_88.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_88.rpb
104 of 298 peaks identified as outliers and rejected
194 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
194 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3.tabbin file
194 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        19    |    1.282 ( 0.296)   |    0.759 ( 0.076)   |    3.681 ( 0.795)   |
  2.48- 1.91  |        19    |    1.413 ( 0.491)   |    0.767 ( 0.120)   |    3.738 ( 0.772)   |
  1.91- 1.71  |        19    |    1.588 ( 0.551)   |    0.758 ( 0.137)   |    3.381 ( 0.893)   |
  1.71- 1.61  |        19    |    1.621 ( 0.580)   |    0.719 ( 0.140)   |    3.731 ( 0.908)   |
  1.60- 1.36  |        19    |    1.903 ( 0.566)   |    0.791 ( 0.113)   |    3.649 ( 0.856)   |
  1.34- 1.23  |        19    |    1.760 ( 0.469)   |    0.693 ( 0.106)   |    3.255 ( 1.104)   |
  1.22- 1.15  |        19    |    1.501 ( 0.530)   |    0.675 ( 0.152)   |    2.785 ( 1.224)   |
  1.15- 1.04  |        19    |    1.786 ( 0.475)   |    0.678 ( 0.160)   |    3.351 ( 1.138)   |
  1.04- 0.91  |        19    |    1.633 ( 0.534)   |    0.701 ( 0.152)   |    2.745 ( 1.049)   |
  0.91- 0.74  |        23    |    1.517 ( 0.366)   |    0.679 ( 0.157)   |    3.233 ( 0.990)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       194    |    1.599 ( 0.521)   |    0.721 ( 0.140)   |    3.353 ( 1.042)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
UB fit with 192 obs out of 194 (total:194,skipped:0) (98.97%)
   UB - matrix:
       0.094898    0.057794   -0.043764   (  0.000056    0.000052    0.000019 )
      -0.067836   -0.138470   -0.029886   (  0.000058    0.000054    0.000019 )
      -0.141306    0.105338   -0.015269   (  0.000065    0.000060    0.000022 )
   M - matrix:
       0.033575   -0.000007    0.000032   (  0.000022    0.000015    0.000005 )
      -0.000007    0.033610    0.000001   (  0.000015    0.000020    0.000005 )
       0.000032    0.000001    0.003042   (  0.000005    0.000005    0.000002 )
    unit cell:
       3.8710(13)  3.8690(13) 12.861(4)       
      90.00(3)    90.18(3)    89.99(3)  
      V = 192.62(11) 
OTKP changes: 192 1 1 1 
OTKP changes: 192 1 1 1 
   No constraint
   UB - matrix:
       0.094960    0.057844   -0.043819   (  0.000056    0.000052    0.000019 )
      -0.067945   -0.138524   -0.029934   (  0.000058    0.000054    0.000020 )
      -0.141554    0.105550   -0.015288   (  0.000062    0.000058    0.000021 )
   M - matrix:
       0.033671   -0.000036    0.000037   (  0.000022    0.000015    0.000005 )
      -0.000036    0.033676   -0.000002   (  0.000015    0.000020    0.000005 )
       0.000037   -0.000002    0.003050   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094960    0.057844   -0.043819   (  0.000056    0.000052    0.000019 )
      -0.067945   -0.138524   -0.029934   (  0.000058    0.000054    0.000020 )
      -0.141554    0.105550   -0.015288   (  0.000062    0.000058    0.000021 )
   M - matrix:
       0.033680    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033680    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 192 obs out of 194 (total:194,skipped:0) (98.97%)
    unit cell:
       3.8655(13)  3.8652(13) 12.844(4)       
      89.99(3)    90.21(3)    89.94(3)  
      V = 191.90(11) 
    unit cell:
       3.8639(4)  3.8639(4) 12.853(3)       
      90.0       90.0       90.0      
      V = 191.90(5) 

*** 3D peak analysis started - run 3 (2nd cycle) ***
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 748 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094960    0.057844   -0.043819   (  0.000056    0.000052    0.000019 )
      -0.067945   -0.138524   -0.029934   (  0.000058    0.000054    0.000020 )
      -0.141554    0.105550   -0.015288   (  0.000062    0.000058    0.000021 )
   M - matrix:
       0.033671   -0.000036    0.000037   (  0.000022    0.000015    0.000005 )
      -0.000036    0.033676   -0.000002   (  0.000015    0.000020    0.000005 )
       0.000037   -0.000002    0.003050   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094960    0.057844   -0.043819   (  0.000056    0.000052    0.000019 )
      -0.067945   -0.138524   -0.029934   (  0.000058    0.000054    0.000020 )
      -0.141554    0.105550   -0.015288   (  0.000062    0.000058    0.000021 )
   M - matrix:
       0.033680    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033680    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 192 obs out of 194 (total:194,skipped:0) (98.97%)
    unit cell:
       3.8655(13)  3.8652(13) 12.844(4)       
      89.99(3)    90.21(3)    89.94(3)  
      V = 191.90(11) 
    unit cell:
       3.8639(4)  3.8639(4) 12.853(3)       
      90.0       90.0       90.0      
      V = 191.90(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094960    0.057844   -0.043819   (  0.000056    0.000052    0.000019 )
      -0.067945   -0.138524   -0.029934   (  0.000058    0.000054    0.000020 )
      -0.141554    0.105550   -0.015288   (  0.000062    0.000058    0.000021 )
   M - matrix:
       0.033671   -0.000036    0.000037   (  0.000022    0.000015    0.000005 )
      -0.000036    0.033676   -0.000002   (  0.000015    0.000020    0.000005 )
       0.000037   -0.000002    0.003050   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094960    0.057844   -0.043819   (  0.000056    0.000052    0.000019 )
      -0.067945   -0.138524   -0.029934   (  0.000058    0.000054    0.000020 )
      -0.141554    0.105550   -0.015288   (  0.000062    0.000058    0.000021 )
   M - matrix:
       0.033680    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033680    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 192 obs out of 194 (total:194,skipped:0) (98.97%)
    unit cell:
       3.8655(13)  3.8652(13) 12.844(4)       
      89.99(3)    90.21(3)    89.94(3)  
      V = 191.90(11) 
    unit cell:
       3.8639(4)  3.8639(4) 12.853(3)       
      90.0       90.0       90.0      
      V = 191.90(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=88, end=112,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_88.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_88.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_88.rpb
101 of 297 peaks identified as outliers and rejected
196 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
196 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3.tabbin file
196 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.9  |        57    |    1.255 ( 0.419)   |    0.814 ( 0.088)   |    3.554 ( 0.876)   |
 13.0-18.5  |        57    |    1.501 ( 0.633)   |    0.826 ( 0.100)   |    3.514 ( 1.000)   |
 19.0-23.3  |        57    |    1.381 ( 0.608)   |    0.777 ( 0.113)   |    3.350 ( 0.943)   |
 23.3-26.4  |        57    |    1.367 ( 0.568)   |    0.738 ( 0.109)   |    3.331 ( 0.993)   |
 26.4-29.4  |        57    |    1.445 ( 0.567)   |    0.701 ( 0.106)   |    3.137 ( 1.040)   |
 29.5-32.8  |        57    |    1.430 ( 0.615)   |    0.669 ( 0.099)   |    3.027 ( 0.970)   |
 32.8-35.4  |        57    |    1.367 ( 0.610)   |    0.655 ( 0.117)   |    3.120 ( 1.164)   |
 35.5-38.5  |        57    |    1.343 ( 0.557)   |    0.623 ( 0.111)   |    2.608 ( 1.196)   |
 38.5-42.8  |        57    |    1.463 ( 0.623)   |    0.617 ( 0.121)   |    2.893 ( 1.018)   |
 42.9-49.7  |        53    |    1.378 ( 0.527)   |    0.557 ( 0.122)   |    2.551 ( 0.857)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |       566    |    1.393 ( 0.580)   |    0.699 ( 0.138)   |    3.112 ( 1.064)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0015 b=0.98
 e2 dimension: a=-0.0120 b=1.39
 e3 dimension: a=-0.0070 b=1.28

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3819 lp-corr:      3066
Maximum peak integral for reflections I/sig<=    100 - raw:    429334 lp-corr:    226047
Maximum peak integral for reflections I/sig<=  10000 - raw:   2757268 lp-corr:    383846
PROFFITPEAK - Finished at Mon May 08 20:15:26 2017
PROFFITMAIN - Started at Mon May 08 20:15:26 2017
OTKP changes: 563 2 3 3 
OTKP changes: 563 2 3 3 
OTKP changes: 563 2 3 3 
   No constraint
   UB - matrix:
       0.095033    0.057403   -0.043753   (  0.000028    0.000032    0.000012 )
      -0.067420   -0.138728   -0.029719   (  0.000030    0.000033    0.000013 )
      -0.141413    0.104901   -0.015316   (  0.000028    0.000032    0.000012 )
   M - matrix:
       0.033574   -0.000026    0.000012   (  0.000010    0.000008    0.000003 )
      -0.000026    0.033545    0.000005   (  0.000008    0.000012    0.000003 )
       0.000012    0.000005    0.003032   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095033    0.057403   -0.043753   (  0.000028    0.000032    0.000012 )
      -0.067420   -0.138728   -0.029719   (  0.000030    0.000033    0.000013 )
      -0.141413    0.104901   -0.015316   (  0.000028    0.000032    0.000012 )
   M - matrix:
       0.033557    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033557    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 565 obs out of 566 (total:566,skipped:0) (99.82%)
    unit cell:
       3.8710(7)  3.8727(7) 12.881(2)        
      90.027(16) 90.066(15) 89.955(15) 
      V = 193.11(6) 
    unit cell:
       3.87226(18)  3.87226(18) 12.8787(16)       
      90.0         90.0         90.0        
      V = 193.11(3) 
Run 1 has been already processed
Run 2 has been already processed

*** 3D integration started - run 3 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
UB fit with 196 obs out of 196 (total:196,skipped:0) (100.00%)
   UB - matrix:
       0.094768    0.057741   -0.043769   (  0.000059    0.000055    0.000020 )
      -0.067980   -0.138379   -0.029891   (  0.000061    0.000056    0.000021 )
      -0.141331    0.105335   -0.015260   (  0.000066    0.000060    0.000023 )
   M - matrix:
       0.033577   -0.000008    0.000041   (  0.000023    0.000016    0.000005 )
      -0.000008    0.033578    0.000002   (  0.000016    0.000021    0.000005 )
       0.000041    0.000002    0.003042   (  0.000005    0.000005    0.000002 )
    unit cell:
       3.8709(14)  3.8708(13) 12.860(4)       
      90.01(3)    90.23(3)    89.99(3)  
      V = 192.69(12) 
OTKP changes: 196 1 1 1 
OTKP changes: 196 1 1 1 
   No constraint
   UB - matrix:
       0.094853    0.057857   -0.043833   (  0.000059    0.000055    0.000020 )
      -0.068041   -0.138520   -0.029941   (  0.000061    0.000056    0.000021 )
      -0.141561    0.105566   -0.015275   (  0.000064    0.000059    0.000022 )
   M - matrix:
       0.033666   -0.000031    0.000042   (  0.000023    0.000016    0.000005 )
      -0.000031    0.033679   -0.000001   (  0.000016    0.000021    0.000005 )
       0.000042   -0.000001    0.003051   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094853    0.057857   -0.043833   (  0.000059    0.000055    0.000020 )
      -0.068041   -0.138520   -0.029941   (  0.000061    0.000056    0.000021 )
      -0.141561    0.105566   -0.015275   (  0.000064    0.000059    0.000022 )
   M - matrix:
       0.033680    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033680    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 196 obs out of 196 (total:196,skipped:0) (100.00%)
    unit cell:
       3.8658(13)  3.8650(13) 12.841(4)       
      89.99(3)    90.24(3)    89.95(3)  
      V = 191.86(11) 
    unit cell:
       3.8638(4)  3.8638(4) 12.852(3)       
      90.0       90.0       90.0      
      V = 191.86(5) 
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
HKL list info: 837 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094853    0.057857   -0.043833   (  0.000059    0.000055    0.000020 )
      -0.068041   -0.138520   -0.029941   (  0.000061    0.000056    0.000021 )
      -0.141561    0.105566   -0.015275   (  0.000064    0.000059    0.000022 )
   M - matrix:
       0.033666   -0.000031    0.000042   (  0.000023    0.000016    0.000005 )
      -0.000031    0.033679   -0.000001   (  0.000016    0.000021    0.000005 )
       0.000042   -0.000001    0.003051   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094853    0.057857   -0.043833   (  0.000059    0.000055    0.000020 )
      -0.068041   -0.138520   -0.029941   (  0.000061    0.000056    0.000021 )
      -0.141561    0.105566   -0.015275   (  0.000064    0.000059    0.000022 )
   M - matrix:
       0.033680    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033680    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 196 obs out of 196 (total:196,skipped:0) (100.00%)
    unit cell:
       3.8658(13)  3.8650(13) 12.841(4)       
      89.99(3)    90.24(3)    89.95(3)  
      V = 191.86(11) 
    unit cell:
       3.8638(4)  3.8638(4) 12.852(3)       
      90.0       90.0       90.0      
      V = 191.86(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094853    0.057857   -0.043833   (  0.000059    0.000055    0.000020 )
      -0.068041   -0.138520   -0.029941   (  0.000061    0.000056    0.000021 )
      -0.141561    0.105566   -0.015275   (  0.000064    0.000059    0.000022 )
   M - matrix:
       0.033666   -0.000031    0.000042   (  0.000023    0.000016    0.000005 )
      -0.000031    0.033679   -0.000001   (  0.000016    0.000021    0.000005 )
       0.000042   -0.000001    0.003051   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094853    0.057857   -0.043833   (  0.000059    0.000055    0.000020 )
      -0.068041   -0.138520   -0.029941   (  0.000061    0.000056    0.000021 )
      -0.141561    0.105566   -0.015275   (  0.000064    0.000059    0.000022 )
   M - matrix:
       0.033680    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033680    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 196 obs out of 196 (total:196,skipped:0) (100.00%)
    unit cell:
       3.8658(13)  3.8650(13) 12.841(4)       
      89.99(3)    90.24(3)    89.95(3)  
      V = 191.86(11) 
    unit cell:
       3.8638(4)  3.8638(4) 12.852(3)       
      90.0       90.0       90.0      
      V = 191.86(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 3) *******
   No constraint
   UB - matrix:
       0.183504   -0.000120    0.000192   (  0.000071    0.000065    0.000024 )
       0.000011    0.183531   -0.000017   (  0.000026    0.000024    0.000009 )
      -0.000042    0.000038    0.055225   (  0.000068    0.000063    0.000024 )
   M - matrix:
       0.033674   -0.000020    0.000033   (  0.000026    0.000013    0.000006 )
      -0.000020    0.033683   -0.000001   (  0.000013    0.000009    0.000004 )
       0.000033   -0.000001    0.003050   (  0.000006    0.000004    0.000003 )
   Constraint
   UB - matrix:
       0.183504   -0.000120    0.000192   (  0.000071    0.000065    0.000024 )
       0.000011    0.183531   -0.000017   (  0.000026    0.000024    0.000009 )
      -0.000042    0.000038    0.055225   (  0.000068    0.000063    0.000024 )
   M - matrix:
       0.033682    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033682    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 196 obs out of 196 (total:196,skipped:0) (100.00%)
    unit cell:
       3.8653(15)  3.8648(5) 12.844(5)       
      89.99(2)    90.19(3)   89.97(2)  
      V = 191.87(11) 
    unit cell:
       3.8638(3)  3.8638(3) 12.852(3)       
      90.0       90.0       90.0      
      V = 191.87(5) 
*** End best per run unit cell (run 3) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -76.94 ph=   -120.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=88, end=112,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_88.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_3_88.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_3_88.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095154    0.057571   -0.043859   (  0.000028    0.000032    0.000012 )
      -0.067529   -0.139002   -0.029800   (  0.000031    0.000035    0.000013 )
      -0.141717    0.105148   -0.015355   (  0.000030    0.000034    0.000013 )
   M - matrix:
       0.033698   -0.000036    0.000015   (  0.000011    0.000008    0.000003 )
      -0.000036    0.033692    0.000003   (  0.000008    0.000013    0.000003 )
       0.000015    0.000003    0.003047   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095154    0.057571   -0.043859   (  0.000028    0.000032    0.000012 )
      -0.067529   -0.139002   -0.029800   (  0.000031    0.000035    0.000013 )
      -0.141717    0.105148   -0.015355   (  0.000030    0.000034    0.000013 )
   M - matrix:
       0.033675    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033675    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003049   (  0.000000    0.000000    0.000001 )
UB fit with 565 obs out of 566 (total:566,skipped:0) (99.82%)
    unit cell:
       3.8639(7)  3.8643(8) 12.849(3)        
      90.015(16) 90.085(16) 89.938(16) 
      V = 191.85(6) 
    unit cell:
       3.8649(2)  3.8649(2) 12.8436(18)       
      90.0       90.0       90.0        
      V = 191.85(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 5 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
1744 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:15:33 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2317.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-8738.8379 max=4926350.5000
PROFFIT INFO: sig(Inet): min=597.5016 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      139     329     463     561     636     854    1167    1467    1654    1733    1743
Percent      8.0    18.9    26.6    32.2    36.5    49.0    67.0    84.2    94.9    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1740     99.77 (completely separated)
 10- 20            4      0.23
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1744    100.00%
Overall                   0.26% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    443279           174       1053224.63          70.86     100.00
    441230-    199041           174        292586.60          36.15     100.00
    198676-    109032           174        141048.80          23.04     100.00
    108988-     62398           174         83433.89          15.85     100.00
     62391-     36025           174         47791.19          10.08     100.00
     35986-     20982           174         27671.37           7.16      95.98
     20917-      9960           174         14900.13           4.18      60.34
      9951-      4807           174          7175.27           2.17      20.11
      4691-       841           174          2752.68           0.85       2.87
       781-     -8739           177         -1821.83          -0.46       0.00
------------------------------------------------------------------------------------
   4926351-     -8739          1743        166585.91          16.96      67.81
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           174        535607.85          45.95       85.06
      1.87-      1.60           174        216508.76          25.24       85.06
      1.60-      1.34           174        268537.99          23.81       83.91
      1.34-      1.21           174        111693.01          15.23       70.11
      1.20-      1.10           174        187268.35          21.23       82.18
      1.10-      1.02           174        119463.53          14.33       82.76
      1.02-      0.93           174         74536.26           8.27       59.20
      0.93-      0.87           174         56618.16           6.60       51.72
      0.87-      0.82           174         70926.26           6.19       47.70
      0.82-      0.73           177         27103.83           2.99       31.07
------------------------------------------------------------------------------------
      6.41-      0.73          1743        166585.91          16.96       67.81
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:15:34 2017
Sorting 1743 observations
113 unique observations with >     7.00 F2/sig(F2)
1743 observations in 3 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
Total number of frames 318
Maximum number of 113 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1743 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      33      71
    3       0      36     108
Total number of frames 108
Number of detector regions 16
Observations within the detector region: min=49 (region #14), max=179 (region #4), average=108.9
943 observations >     7.00 F2/sig(F2)
943 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0      36     107
Total number of frames 107
Observations within the detector region: min=27 (region #14), max=100 (region #9), average=58.9
Removing 'redundancy=1' reflections
Average redundancy: 7.5 (Out of 943 removed 12 = 931, unique = 124)
931 observations in 3 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0      36     107
Total number of frames 107
Observations within the detector region: min=27 (region #14), max=99 (region #9), average=58.2
124 unique data precomputed (should be 124)
124 unique data with 931 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 7.5 (Out of 931 removed 0 = 931, unique = 124)
124 unique data precomputed (should be 124)
124 unique data with 931 observations
RMS deviation of equivalent data = 0.22437
Rint = 0.16228
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15544,  wR=   0.23137
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13720,  wR=   0.21014,  Acormin=0.660,  Acormax=1.191, Acor_av=0.858
 F test:    Probability=1.000, F=     1.275
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12387,  wR=   0.20022,  Acormin=0.605,  Acormax=1.234, Acor_av=0.858
 F test:    Probability=0.998, F=     1.222
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.12940,  wR=   0.20422,  Acormin=0.495,  Acormax=1.440, Acor_av=0.723
 F test:    Probability=0.000, F=     0.909
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12001,  wR=   0.19504,  Acormin=0.434,  Acormax=1.448, Acor_av=0.698
 F test:    Probability=0.768, F=     1.053
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12567,  wR=   0.20157,  Acormin=0.331,  Acormax=1.097, Acor_av=0.567
 F test:    Probability=0.000, F=     0.952
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12507,  wR=   0.19096,  Acormin=0.378,  Acormax=1.934, Acor_av=0.627
 F test:    Probability=0.000, F=     0.958
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11225,  wR=   0.18016,  Acormin=0.305,  Acormax=1.773, Acor_av=0.619
 F test:    Probability=0.991, F=     1.184
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.10656,  wR=   0.17822,  Acormin=0.254,  Acormax=1.077, Acor_av=0.512
 F test:    Probability=1.000, F=     1.302
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.09512,  wR=   0.16230,  Acormin=0.229,  Acormax=1.254, Acor_av=0.443
 F test:    Probability=1.000, F=     1.611
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10020,  wR=   0.16393,  Acormin=0.330,  Acormax=2.161, Acor_av=0.612
 F test:    Probability=1.000, F=     1.459
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.09851,  wR=   0.16164,  Acormin=0.315,  Acormax=1.770, Acor_av=0.579
 F test:    Probability=1.000, F=     1.504
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.08930,  wR=   0.15410,  Acormin=0.231,  Acormax=0.927, Acor_av=0.453
 F test:    Probability=1.000, F=     1.813
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08482,  wR=   0.14728,  Acormin=0.197,  Acormax=1.224, Acor_av=0.473
 F test:    Probability=1.000, F=     1.980
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08355,  wR=   0.14100,  Acormin=0.263,  Acormax=1.209, Acor_av=0.490
 F test:    Probability=1.000, F=     1.999

Final absorption model (ne=2, no=1):
   Rint=   0.12387, Acormin=0.605, Acormax=1.234, Acor_av=0.858

Combined refinement in use
Rint:    0.17348
There are 107 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00655
Absorption correction model - max even order: 2, max odd order: 1 (8 parameters)
Refinement control: 138 pars with 9591 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22437
Using Levenberg-Marquardt:    0.00010
New wR=   0.13928
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16228 with corrections    0.09947
Rint for all data:        0.17348 with corrections    0.11301
3 observations identified as outliers and rejected
Cycle 2
wR=   0.13300
Using Levenberg-Marquardt:    0.00001
New wR=   0.14197
Using Levenberg-Marquardt:    0.00010
New wR=   0.14153
Using Levenberg-Marquardt:    0.00100
New wR=   0.13901
Using Levenberg-Marquardt:    0.01000
New wR=   0.13562
Using Levenberg-Marquardt:    0.10000
New wR=   0.13433
Using Levenberg-Marquardt:    1.00000
New wR=   0.13333
Using Levenberg-Marquardt:   10.00000
New wR=   0.13301
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15835 with corrections    0.09677
Rint for all data:        0.17348 with corrections    0.11282
Final wR=   0.13301
Final frame scales: Min=  0.5426 Max=  1.2076
Final detector scales: Min=  0.8266 Max=  1.0315
Final absorption correction factors: Amin=  0.5427 Amax=  1.4021
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-14549.3291 max=3666911.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=502.8350 max=25402.1504

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/3 frame:2/111
1743 reflections read from tmp file
311 reflections are rejected (281 as outliers, 30 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     28     26     30     40     43     20     13      7     34

Initial Chi^2=   1.82399
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.97299
Current error model SIG(F2)^2 = 231.71*I_RAW +  52.66*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99023
Current error model SIG(F2)^2 = 209.52*I_RAW +  68.85*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99811
Current error model SIG(F2)^2 = 203.77*I_RAW +  72.63*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99961
Current error model SIG(F2)^2 = 202.59*I_RAW +  73.47*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99992
Current error model SIG(F2)^2 = 202.34*I_RAW +  73.65*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 = 202.34*I_RAW +  73.65*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3666912-    405964           174        941147.69          32.59     100.00
    405709-    189903           174        278732.61          17.05     100.00
    189155-    102618           174        132563.11          11.25     100.00
    102598-     58560           174         81077.60           8.17     100.00
     57821-     34792           174         46371.09           5.60      98.85
     34671-     20556           174         27133.61           4.37      84.48
     20480-     10095           174         15025.66           2.91      35.06
     10069-      4857           174          7159.22           1.93       8.05
      4811-       788           174          2854.15           1.00       0.57
       760-    -14549           177         -2050.23          -0.53       0.00
------------------------------------------------------------------------------------
   3666912-    -14549          1743        152734.58           8.42      62.59
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           174        462429.24          21.64       85.06
      1.87-      1.60           174        200225.86          12.19       75.86
      1.60-      1.34           174        252438.24          11.60       80.46
      1.34-      1.21           174        103611.17           7.55       64.94
      1.20-      1.10           174        173936.24          10.41       78.16
      1.10-      1.02           174        114576.55           7.27       74.14
      1.02-      0.93           174         74423.66           4.48       54.02
      0.93-      0.87           174         53974.40           3.65       48.85
      0.87-      0.82           174         65773.95           3.50       39.66
      0.82-      0.73           177         28105.31           1.99       25.42
------------------------------------------------------------------------------------
      6.41-      0.73          1743        152734.58           8.42       62.59
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           174        462429.24          21.64       85.06
      6.41-      1.60           348        331327.55          16.91       80.46
      6.41-      1.34           522        305031.11          15.14       80.46
      6.41-      1.21           696        254676.12          13.24       76.58
      6.41-      1.10           870        238528.15          12.68       76.90
      6.41-      1.02          1044        217869.55          11.78       76.44
      6.41-      0.93          1218        197377.28          10.73       73.23
      6.41-      0.87          1392        179451.92           9.85       70.19
      6.41-      0.82          1566        166821.03           9.14       66.79
      6.41-      0.73          1743        152734.58           8.42       62.59
------------------------------------------------------------------------------------
      6.41-      0.73          1743        152734.58           8.42       62.59
 
Scale applied to data: s=0.273 (maximum obs:3666911.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.113; Rsigma      0.066:  data 1743  -> merged 273
With outlier rejection...
Rint      0.099; Rsigma      0.066:  data 1703  -> merged 273
Rejected total: 40, method kkm 37, method Blessing 3

Completeness
direct cell (a, b, c) = (3.865, 3.865, 12.844), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.726975, 6.421797


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.84 -    1.87       20       21     9.45    95.24      189
   1.85 -    1.43       21       21    12.00   100.00      252
   1.43 -    1.23       21       21     9.38   100.00      197
   1.23 -    1.14       21       21     8.76   100.00      184
   1.12 -    1.04       21       21     7.86   100.00      165
   1.04 -    0.96       21       21     5.95   100.00      125
   0.96 -    0.92       21       21     5.71   100.00      120
   0.92 -    0.88       21       21     5.38   100.00      113
   0.88 -    0.85       21       21     5.19   100.00      109
   0.84 -    0.80       29       29     4.59   100.00      133
 ---------------------------------------------------------------
  12.84 -    0.80      217      218     7.31    99.54     1587
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:15:34 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.863905   3.864272  12.848814  90.0154  90.0846  89.9381 

    1703 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.35


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    854    855    847    846   1278   1147   1139   1703


N (int>3sigma) =      0    538    539    577    463    827    705    704   1061


Mean intensity =    0.0   42.1   39.9   28.8   16.0   37.0   42.7   43.0   41.2


Mean int/sigma =    0.0    8.7    8.4    7.6    4.9    8.2    8.4    8.4    8.4

Lattice type: P chosen          Volume:       191.85

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.864   12.849   89.98   89.92   89.94 

Niggli form:     a.a =    14.930      b.b =    14.933      c.c =   165.092
                 b.c =     0.013      a.c =     0.073      a.b =     0.016 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.076    TETRAGONAL P-lattice R(int) = 0.099 [  1430] Vol =    191.8
Cell:    3.864   3.864  12.849   89.98   89.92   89.94    Volume:       191.85
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.081  ORTHORHOMBIC C-lattice R(int) = 0.099 [  1386] Vol =    383.7
Cell:    5.468   5.462  12.849   90.05   89.93   89.99    Volume:       383.70
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.076  ORTHORHOMBIC P-lattice R(int) = 0.096 [  1369] Vol =    191.8
Cell:    3.864   3.864  12.849   89.98   89.92   89.94    Volume:       191.85
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.060    MONOCLINIC C-lattice R(int) = 0.096 [  1178] Vol =    191.8
Cell:    5.468   5.462  12.849   90.05   90.07   90.01    Volume:       383.70
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.068    MONOCLINIC C-lattice R(int) = 0.096 [  1178] Vol =    191.8
Cell:    5.468   5.462  12.849   89.95   90.07   89.99    Volume:       383.70
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.021    MONOCLINIC P-lattice R(int) = 0.092 [  1166] Vol =    191.8
Cell:    3.864   3.864  12.849   90.02   90.08   89.94    Volume:       191.85
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.075    MONOCLINIC P-lattice R(int) = 0.091 [  1208] Vol =    191.8
Cell:    3.864  12.849   3.864   89.98   90.06   90.08    Volume:       191.85
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.075    MONOCLINIC P-lattice R(int) = 0.090 [  1174] Vol =    191.8
Cell:    3.864   3.864  12.849   90.08   90.02   89.94    Volume:       191.85
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.082 [   855] Vol =    191.8
Cell:    3.864   3.864  12.849   89.98   89.92   89.94    Volume:       191.85
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    854    855    847    846   1278   1139   1147   1703


N (int>3sigma) =      0    538    539    577    463    827    704    705   1061


Mean intensity =    0.0   42.1   39.9   28.8   16.0   37.0   43.0   42.7   41.2


Mean int/sigma =    0.0    8.7    8.4    7.6    4.9    8.2    8.4    8.4    8.4


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.081 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        13    20    48    14   270   255   255   173
 N I>3s    9    15     0     0   199   169   156    97
 <I>    69.2  56.8  -0.2   0.3  38.5  46.2  20.0  30.0
 <I/s>  10.0  11.1  -0.2   0.3  10.2  10.6   6.0   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.099     1393
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.101     1458

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.863905   3.864272  12.848814  89.9846  89.9154  89.9381
ZERR    1.00   0.000726   0.000755   0.002582   0.0161   0.0158   0.0155
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3457312-  307779      236      226       27    8.4    789020.35    29.72    0.072    0.078
   307533-  119014      202      193       27    7.1    201414.59    13.67    0.114    0.132
   117941-   76382      195      191       27    7.1     99973.36     9.29    0.158    0.171
    76343-   41906      184      176       27    6.5     55574.54     6.48    0.157    0.180
    41821-   26749      159      155       27    5.7     34011.27     4.25    0.244    0.262
    26548-   15820      172      172       27    6.4     21815.60     3.94    0.236    0.273
    15497-    8181      146      145       27    5.4     10628.90     2.35    0.331    0.420
     8100-    3997      146      144       27    5.3      5552.41     1.58    0.347    0.472
     3829-     993      148      147       27    5.4      2075.43     0.58    0.779    1.201
      863-   -7604      155      154       30    5.1      -973.28    -0.23    0.925    2.343
------------------------------------------------------------------------------------------
  3457312-   -7604     1743     1703      273    6.2    151255.21     8.35    0.099    0.115
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      273      268       27             9.9    358848.17    18.23    0.059    0.065     0.030
1.69-1.29      302      298       27            11.0    218868.72    10.86    0.090    0.093     0.050
1.28-1.15      238      236       27             8.7    113195.05     7.84    0.145    0.177     0.082
1.14-1.03      223      215       27             8.0    161243.45     9.15    0.141    0.172     0.078
1.02-0.94      155      150       27             5.6     57707.06     4.13    0.131    0.113     0.146
0.93-0.89      161      154       27             5.7     60696.54     4.18    0.175    0.210     0.155
0.89-0.84      145      143       28             5.1     67955.16     3.63    0.122    0.113     0.137
0.84-0.80      128      123       27             4.6     33092.07     2.10    0.160    0.171     0.236
0.79-0.76       68       67       27             2.5     19901.36     1.78    0.194    0.184     0.364
0.76-0.73       50       49       29             1.7     34437.27     2.48    0.154    0.155     0.251
------------------------------------------------------------------------------------------------------
 inf-0.73     1743     1703      273             6.2    151255.21     8.35    0.099    0.115     0.066
 inf-0.80     1625     1587      217             7.3    160407.56     8.81    0.098    0.113     0.063
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      268       28       27   96.4      9.9    358848.17    60.47    0.059    0.010
1.69-1.29      298       27       27  100.0     11.0    218868.72    35.18    0.090    0.017
1.28-1.15      236       27       27  100.0      8.7    113195.05    23.38    0.145    0.030
1.14-1.03      215       27       27  100.0      8.0    161243.45    26.64    0.141    0.030
1.02-0.94      150       27       27  100.0      5.6     57707.06     9.64    0.131    0.054
0.93-0.89      154       27       27  100.0      5.7     60696.54    10.22    0.175    0.069
0.89-0.84      143       28       28  100.0      5.1     67955.16     8.12    0.122    0.056
0.84-0.80      123       27       27  100.0      4.6     33092.07     4.26    0.160    0.112
0.79-0.76       67       30       27   90.0      2.5     19901.36     2.93    0.194    0.220
0.76-0.73       49       42       29   69.0      1.7     34437.27     3.65    0.154    0.157
--------------------------------------------------------------------------------------------
 inf-0.73     1703      290      273   94.1      6.2    151255.21    25.26    0.099    0.034
 inf-0.80     1587      218      217   99.5      7.3    160407.56    26.87    0.098    0.029
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095154    0.057571   -0.043859   (  0.000028    0.000032    0.000012 )
      -0.067529   -0.139002   -0.029800   (  0.000031    0.000035    0.000013 )
      -0.141717    0.105148   -0.015355   (  0.000030    0.000034    0.000013 )
   M - matrix:
       0.033698   -0.000036    0.000015   (  0.000011    0.000008    0.000003 )
      -0.000036    0.033692    0.000003   (  0.000008    0.000013    0.000003 )
       0.000015    0.000003    0.003047   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095154    0.057571   -0.043859   (  0.000028    0.000032    0.000012 )
      -0.067529   -0.139002   -0.029800   (  0.000031    0.000035    0.000013 )
      -0.141717    0.105148   -0.015355   (  0.000030    0.000034    0.000013 )
   M - matrix:
       0.033675    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033675    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003049   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8639(7)  3.8643(8) 12.849(3)        
      90.015(16) 90.085(16) 89.938(16) 
      V = 191.85(6) 
    unit cell:
       3.8649(2)  3.8649(2) 12.8436(18)       
      90.0       90.0       90.0        
      V = 191.85(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2317.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-8738.8379 max=4926350.5000
PROFFIT INFO: sig(Inet): min=597.5016 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      278     658     926    1122    1272    1708    2334    2934    3308    3466    3486
Percent      8.0    18.9    26.6    32.2    36.5    49.0    67.0    84.2    94.9    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1740     99.77 (completely separated)
 10- 20            4      0.23
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1744    100.00%
Overall                   0.26% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    443279           174       1053224.63          70.86     100.00
    441230-    199041           174        292586.60          36.15     100.00
    198676-    109032           174        141048.80          23.04     100.00
    108988-     62398           174         83433.89          15.85     100.00
     62391-     36025           174         47791.19          10.08     100.00
     35986-     20982           174         27671.37           7.16      95.98
     20917-      9960           174         14900.13           4.18      60.34
      9951-      4807           174          7175.27           2.17      20.11
      4691-       841           174          2752.68           0.85       2.87
       781-     -8739           177         -1821.83          -0.46       0.00
------------------------------------------------------------------------------------
   4926351-     -8739          1743        166585.91          16.96      67.81
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           174        535607.85          45.95       85.06
      1.87-      1.60           174        216508.76          25.24       85.06
      1.60-      1.34           174        268537.99          23.81       83.91
      1.34-      1.21           174        111693.01          15.23       70.11
      1.20-      1.10           174        187268.35          21.23       82.18
      1.10-      1.02           174        119463.53          14.33       82.76
      1.02-      0.93           174         74536.26           8.27       59.20
      0.93-      0.87           174         56618.16           6.60       51.72
      0.87-      0.82           174         70926.26           6.19       47.70
      0.82-      0.73           177         27103.83           2.99       31.07
------------------------------------------------------------------------------------
      6.41-      0.73          1743        166585.91          16.96       67.81
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:15:35 2017
Sorting 1743 observations
87 unique observations with >     7.00 F2/sig(F2)
1743 observations in 3 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
Total number of frames 318
Maximum number of 87 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
1743 observations in 3 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
Total number of frames 82
Number of detector regions 16
Observations within the detector region: min=49 (region #14), max=179 (region #4), average=108.9
943 observations >     7.00 F2/sig(F2)
943 observations in 3 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
Total number of frames 82
Observations within the detector region: min=27 (region #14), max=100 (region #9), average=58.9
Removing 'redundancy=1' reflections
Average redundancy: 9.6 (Out of 943 removed 8 = 935, unique = 97)
935 observations in 3 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
Total number of frames 82
Observations within the detector region: min=27 (region #14), max=99 (region #9), average=58.4
97 unique data precomputed (should be 97)
97 unique data with 935 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 9.6 (Out of 935 removed 0 = 935, unique = 97)
97 unique data precomputed (should be 97)
97 unique data with 935 observations
RMS deviation of equivalent data = 0.23236
Rint = 0.16199
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15580,  wR=   0.23341
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13873,  wR=   0.21283,  Acormin=0.653,  Acormax=1.197, Acor_av=0.855
 F test:    Probability=0.999, F=     1.254
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12576,  wR=   0.20388,  Acormin=0.601,  Acormax=1.267, Acor_av=0.854
 F test:    Probability=0.997, F=     1.212
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13130,  wR=   0.20728,  Acormin=0.489,  Acormax=1.475, Acor_av=0.716
 F test:    Probability=0.000, F=     0.911
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12195,  wR=   0.19923,  Acormin=0.425,  Acormax=1.480, Acor_av=0.688
 F test:    Probability=0.766, F=     1.052
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12890,  wR=   0.20611,  Acormin=0.318,  Acormax=1.120, Acor_av=0.551
 F test:    Probability=0.000, F=     0.933
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12774,  wR=   0.19651,  Acormin=0.368,  Acormax=1.954, Acor_av=0.620
 F test:    Probability=0.000, F=     0.947
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11696,  wR=   0.18713,  Acormin=0.299,  Acormax=1.835, Acor_av=0.607
 F test:    Probability=0.954, F=     1.125
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11108,  wR=   0.18598,  Acormin=0.245,  Acormax=1.013, Acor_av=0.492
 F test:    Probability=0.999, F=     1.237
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.09864,  wR=   0.16760,  Acormin=0.227,  Acormax=1.222, Acor_av=0.421
 F test:    Probability=1.000, F=     1.547
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10359,  wR=   0.17004,  Acormin=0.321,  Acormax=2.400, Acor_av=0.605
 F test:    Probability=1.000, F=     1.410
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.10359,  wR=   0.16867,  Acormin=0.299,  Acormax=2.032, Acor_av=0.565
 F test:    Probability=1.000, F=     1.404
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09129,  wR=   0.15914,  Acormin=0.256,  Acormax=1.056, Acor_av=0.425
 F test:    Probability=1.000, F=     1.792
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08733,  wR=   0.15113,  Acormin=0.192,  Acormax=1.146, Acor_av=0.447
 F test:    Probability=1.000, F=     1.931
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08483,  wR=   0.14447,  Acormin=0.242,  Acormax=1.130, Acor_av=0.465
 F test:    Probability=1.000, F=     2.006

Final absorption model (ne=2, no=1):
   Rint=   0.12576, Acormin=0.601, Acormax=1.267, Acor_av=0.854

Combined refinement in use
Rint:    0.17354
There are 82 active scales (one needs to be fixed)
Refinement control: frame scale #68 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00654
Absorption correction model - max even order: 2, max odd order: 1 (8 parameters)
Refinement control: 113 pars with 6441 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23236
Using Levenberg-Marquardt:    0.00010
New wR=   0.15130
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16199 with corrections    0.10445
Rint for all data:        0.17354 with corrections    0.11837
3 observations identified as outliers and rejected
Cycle 2
wR=   0.14230
Using Levenberg-Marquardt:    0.00001
New wR=   0.14460
Using Levenberg-Marquardt:    0.00010
New wR=   0.14460
Using Levenberg-Marquardt:    0.00100
New wR=   0.14454
Using Levenberg-Marquardt:    0.01000
New wR=   0.14416
Using Levenberg-Marquardt:    0.10000
New wR=   0.14314
Using Levenberg-Marquardt:    1.00000
New wR=   0.14230
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15871 with corrections    0.10007
Rint for all data:        0.17354 with corrections    0.11715
Final wR=   0.14230
Final frame scales: Min=  0.5730 Max=  1.2196
Final detector scales: Min=  0.8131 Max=  1.0213
Final absorption correction factors: Amin=  0.4782 Amax=  1.4786
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-16109.6748 max=3737069.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=502.1613 max=25368.1270

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/3 frame:2/111
1743 reflections read from tmp file
300 reflections are rejected (279 as outliers, 21 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     19     17     15     26     15     12      5      9     64

Initial Chi^2=   1.72397
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.99363
Current error model SIG(F2)^2 = 213.08*I_RAW +  56.83*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99518
Current error model SIG(F2)^2 = 202.85*I_RAW +  67.05*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99880
Current error model SIG(F2)^2 = 199.40*I_RAW +  69.83*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99968
Current error model SIG(F2)^2 = 198.49*I_RAW +  70.61*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99992
Current error model SIG(F2)^2 = 198.24*I_RAW +  70.82*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 = 198.24*I_RAW +  70.82*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3737069-    404774           174        943790.68          32.87     100.00
    404394-    189319           174        278205.45          17.20     100.00
    188288-    103807           174        132775.45          11.46     100.00
    103479-     58243           174         80979.14           8.19     100.00
     58111-     34781           174         46182.08           5.72      98.85
     34755-     20598           174         27100.13           4.40      86.21
     20509-      9834           174         14956.99           2.96      36.21
      9826-      4823           174          7161.81           1.94       8.05
      4811-       747           174          2863.09           1.03       0.57
       726-    -16110           177         -2055.77          -0.53       0.00
------------------------------------------------------------------------------------
   3737069-    -16110          1743        152928.69           8.51      62.88
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           174        465824.73          21.86       85.06
      1.87-      1.60           174        200456.73          12.32       75.86
      1.60-      1.34           174        250676.15          11.72       80.46
      1.34-      1.21           174        102910.30           7.63       64.94
      1.20-      1.10           174        175082.73          10.52       78.16
      1.10-      1.02           174        114903.67           7.35       74.71
      1.02-      0.93           174         74136.98           4.53       55.17
      0.93-      0.87           174         53805.31           3.70       48.85
      0.87-      0.82           174         65276.68           3.54       40.23
      0.82-      0.73           177         28361.34           2.02       25.99
------------------------------------------------------------------------------------
      6.41-      0.73          1743        152928.69           8.51       62.88
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           174        465824.73          21.86       85.06
      6.41-      1.60           348        333140.73          17.09       80.46
      6.41-      1.34           522        305652.54          15.30       80.46
      6.41-      1.21           696        254966.98          13.38       76.58
      6.41-      1.10           870        238990.13          12.81       76.90
      6.41-      1.02          1044        218309.05          11.90       76.53
      6.41-      0.93          1218        197713.04          10.85       73.48
      6.41-      0.87          1392        179724.58           9.95       70.40
      6.41-      0.82          1566        167008.14           9.24       67.05
      6.41-      0.73          1743        152928.69           8.51       62.88
------------------------------------------------------------------------------------
      6.41-      0.73          1743        152928.69           8.51       62.88
 
Scale applied to data: s=0.268 (maximum obs:3737069.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.117; Rsigma      0.066:  data 1743  -> merged 204
With outlier rejection...
Rint      0.105; Rsigma      0.066:  data 1718  -> merged 204
Rejected total: 25, method kkm 20, method Blessing 5

Completeness
direct cell (a, b, c) = (3.865, 3.865, 12.844), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.726975, 6.421798


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.84 -    2.14       15       16     8.93    93.75      134
   2.08 -    1.60       16       16    14.44   100.00      231
   1.54 -    1.29       16       16    12.56   100.00      201
   1.28 -    1.18       16       16    12.56   100.00      201
   1.17 -    1.07       16       16     9.81   100.00      157
   1.06 -    0.97       16       16    10.88   100.00      174
   0.97 -    0.93       16       16     8.19   100.00      131
   0.93 -    0.88       16       16     7.25   100.00      116
   0.88 -    0.84       16       16     8.13   100.00      130
   0.84 -    0.80       19       19     6.58   100.00      125
 ---------------------------------------------------------------
  12.84 -    0.80      162      163     9.88    99.39     1600
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:15:34 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.863905   3.864272  12.848814  90.0154  90.0846  89.9381 

    1703 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.35


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    854    855    847    846   1278   1147   1139   1703


N (int>3sigma) =      0    538    539    577    463    827    705    704   1061


Mean intensity =    0.0   42.1   39.9   28.8   16.0   37.0   42.7   43.0   41.2


Mean int/sigma =    0.0    8.7    8.4    7.6    4.9    8.2    8.4    8.4    8.4

Lattice type: P chosen          Volume:       191.85

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.864   12.849   89.98   89.92   89.94 

Niggli form:     a.a =    14.930      b.b =    14.933      c.c =   165.092
                 b.c =     0.013      a.c =     0.073      a.b =     0.016 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.076    TETRAGONAL P-lattice R(int) = 0.099 [  1430] Vol =    191.8
Cell:    3.864   3.864  12.849   89.98   89.92   89.94    Volume:       191.85
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.081  ORTHORHOMBIC C-lattice R(int) = 0.099 [  1386] Vol =    383.7
Cell:    5.468   5.462  12.849   90.05   89.93   89.99    Volume:       383.70
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.076  ORTHORHOMBIC P-lattice R(int) = 0.096 [  1369] Vol =    191.8
Cell:    3.864   3.864  12.849   89.98   89.92   89.94    Volume:       191.85
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.060    MONOCLINIC C-lattice R(int) = 0.096 [  1178] Vol =    191.8
Cell:    5.468   5.462  12.849   90.05   90.07   90.01    Volume:       383.70
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.068    MONOCLINIC C-lattice R(int) = 0.096 [  1178] Vol =    191.8
Cell:    5.468   5.462  12.849   89.95   90.07   89.99    Volume:       383.70
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.021    MONOCLINIC P-lattice R(int) = 0.092 [  1166] Vol =    191.8
Cell:    3.864   3.864  12.849   90.02   90.08   89.94    Volume:       191.85
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.075    MONOCLINIC P-lattice R(int) = 0.091 [  1208] Vol =    191.8
Cell:    3.864  12.849   3.864   89.98   90.06   90.08    Volume:       191.85
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.075    MONOCLINIC P-lattice R(int) = 0.090 [  1174] Vol =    191.8
Cell:    3.864   3.864  12.849   90.08   90.02   89.94    Volume:       191.85
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.082 [   855] Vol =    191.8
Cell:    3.864   3.864  12.849   89.98   89.92   89.94    Volume:       191.85
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    854    855    847    846   1278   1139   1147   1703


N (int>3sigma) =      0    538    539    577    463    827    704    705   1061


Mean intensity =    0.0   42.1   39.9   28.8   16.0   37.0   43.0   42.7   41.2


Mean int/sigma =    0.0    8.7    8.4    7.6    4.9    8.2    8.4    8.4    8.4


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.081 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        13    20    48    14   270   255   255   173
 N I>3s    9    15     0     0   199   169   156    97
 <I>    69.2  56.8  -0.2   0.3  38.5  46.2  20.0  30.0
 <I/s>  10.0  11.1  -0.2   0.3  10.2  10.6   6.0   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.099     1393
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.101     1458

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.863905   3.864272  12.848814  89.9846  89.9154  89.9381
ZERR    1.00   0.000726   0.000755   0.002582   0.0161   0.0158   0.0155
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3485259-  291383      256      246       25    9.8    749313.66    28.44    0.078    0.083
   281408-  110546      223      218       25    8.7    177279.14    13.19    0.123    0.144
   109947-   53805      244      239       25    9.6     84990.99     8.36    0.182    0.235
    53711-   29062      246      244       25    9.8     40068.81     5.10    0.212    0.257
    28353-   13295      217      216       25    8.6     20684.38     3.79    0.224    0.269
    12507-    5940      176      176       25    7.0      8610.18     1.99    0.351    0.498
     5899-    1892      156      155       25    6.2      3696.98     1.13    0.543    0.815
     1861-   -5396      225      224       29    7.7      -125.39     0.00    0.926    2.519
------------------------------------------------------------------------------------------
  3485259-   -5396     1743     1718      204    8.4    151103.50     8.42    0.105    0.119
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      273      268       25            10.7    355481.04    18.34    0.057    0.063     0.030
1.69-1.26      322      319       25            12.8    209005.04    10.65    0.093    0.094     0.051
1.26-1.07      303      298       25            11.9    143849.91     8.98    0.149    0.212     0.074
1.07-0.96      256      251       25            10.0    102960.24     6.50    0.160    0.145     0.100
0.96-0.89      198      195       25             7.8     54974.01     3.90    0.210    0.272     0.161
0.89-0.83      188      187       25             7.5     67897.98     3.60    0.121    0.133     0.137
0.82-0.77      128      126       25             5.0     24397.85     1.81    0.260    0.243     0.295
0.77-0.73       75       74       29             2.6     33148.73     2.37    0.199    0.181     0.257
------------------------------------------------------------------------------------------------------
 inf-0.73     1743     1718      204             8.4    151103.50     8.42    0.105    0.119     0.066
 inf-0.80     1625     1601      162             9.9    160184.71     8.87    0.104    0.117     0.063
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      268       26       25   96.2     10.7    355481.04    62.87    0.057    0.010
1.69-1.26      319       25       25  100.0     12.8    209005.04    42.35    0.093    0.017
1.26-1.07      298       25       25  100.0     11.9    143849.91    33.12    0.149    0.024
1.07-0.96      251       25       25  100.0     10.0    102960.24    22.84    0.160    0.035
0.96-0.89      195       25       25  100.0      7.8     54974.01    11.84    0.210    0.063
0.89-0.83      187       25       25  100.0      7.5     67897.98     9.92    0.121    0.052
0.82-0.77      126       25       25  100.0      5.0     24397.85     4.19    0.260    0.132
0.77-0.73       74       33       29   87.9      2.6     33148.73     4.32    0.199    0.155
--------------------------------------------------------------------------------------------
 inf-0.73     1718      209      204   97.6      8.4    151103.50    29.67    0.105    0.029
 inf-0.80     1601      163      162   99.4      9.9    160184.71    31.54    0.104    0.024
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:18:20 2017)
ID: 2156; threads 26; handles 891; mem 412688.00 (811488.00)kB; time: 2d 21h 43m 3s

MEMORY INFO: Memory PF:980.0, Ph:993.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.9,peak PF: 507.8, WS: 226.6, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:18:20 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000028    0.000032    0.000012 )
      -0.061217   -0.141574   -0.029603   (  0.000031    0.000035    0.000013 )
      -0.144765    0.099426   -0.015623   (  0.000030    0.000034    0.000013 )
      3.86872 (    0.00072 )     3.86925 (    0.00076 )    12.88557 (    0.00259 )
     89.93104 (    0.01617 )    89.70881 (    0.01576 )    89.99474 (    0.01556 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
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Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:18:21 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000028    0.000032    0.000012 )
      -0.061217   -0.141574   -0.029603   (  0.000031    0.000035    0.000013 )
      -0.144765    0.099426   -0.015623   (  0.000030    0.000034    0.000013 )
   M - matrix:
       0.033698   -0.000036    0.000015   (  0.000011    0.000008    0.000003 )
      -0.000036    0.033692    0.000003   (  0.000008    0.000013    0.000003 )
       0.000015    0.000003    0.003047   (  0.000003    0.000003    0.000001 )
    unit cell:
       3.8687(7)  3.8692(8) 12.886(3)        
      89.931(16) 89.709(16) 89.995(16) 
      V = 192.88(6) 
    unit cell:
       3.8649(2)  3.8649(2) 12.8436(18)       
      90.0       90.0       90.0        
      V = 191.85(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_1.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.rpb
PROFFITPEAK info: 97 peaks in the peak location table
UB fit with 33 obs out of 44 (total:44,skipped:0) (75.00%)
   UB - matrix:
       0.095851    0.057990   -0.043429   (  0.000162    0.000249    0.000099 )
      -0.066697   -0.138699   -0.029754   (  0.000165    0.000253    0.000100 )
      -0.141313    0.103931   -0.015880   (  0.000096    0.000147    0.000058 )
   M - matrix:
       0.033605    0.000122    0.000066   (  0.000047    0.000045    0.000017 )
       0.000122    0.033402   -0.000042   (  0.000045    0.000082    0.000021 )
       0.000066   -0.000042    0.003023   (  0.000017    0.000021    0.000011 )
    unit cell:
       3.869(4)  3.881(5) 12.900(19)       
      89.76(11) 90.38(10) 90.21(9)   
      V = 193.7(4) 
UB fit with 33 obs out of 44 (total:44,skipped:0) (75.00%)
   UB - matrix:
       0.095851    0.057990   -0.043429   (  0.000162    0.000249    0.000099 )
      -0.066697   -0.138699   -0.029754   (  0.000165    0.000253    0.000100 )
      -0.141313    0.103931   -0.015880   (  0.000096    0.000147    0.000058 )
   M - matrix:
       0.033605    0.000122    0.000066   (  0.000047    0.000045    0.000017 )
       0.000122    0.033402   -0.000042   (  0.000045    0.000082    0.000021 )
       0.000066   -0.000042    0.003023   (  0.000017    0.000021    0.000011 )
    unit cell:
       3.869(4)  3.881(5) 12.900(19)       
      89.76(11) 90.38(10) 90.21(9)   
      V = 193.7(4) 
OTKP changes: 21 1 1 1 
OTKP changes: 21 1 1 1 
OTKP changes: 21 1 1 1 
   UB - matrix:
       0.095406    0.058138   -0.043427   (  0.000209    0.000373    0.000140 )
      -0.067112   -0.138718   -0.029777   (  0.000194    0.000346    0.000130 )
      -0.141149    0.104514   -0.015519   (  0.000120    0.000214    0.000080 )
   M - matrix:
       0.033529    0.000104    0.000046   (  0.000058    0.000061    0.000022 )
       0.000104    0.033546   -0.000016   (  0.000061    0.000114    0.000029 )
       0.000046   -0.000016    0.003013   (  0.000022    0.000029    0.000015 )
UB fit with 40 obs out of 44 (total:44,skipped:0) (90.91%)
    unit cell:
       3.874(5)  3.873(6) 12.92(3)        
      89.91(15) 90.26(14) 90.18(12) 
      V = 193.8(6) 
UB fit with 40 obs out of 44 (total:44,skipped:0) (90.91%)
   UB - matrix:
       0.095406    0.058138   -0.043427   (  0.000209    0.000373    0.000140 )
      -0.067112   -0.138718   -0.029777   (  0.000194    0.000346    0.000130 )
      -0.141149    0.104514   -0.015519   (  0.000120    0.000214    0.000080 )
   M - matrix:
       0.033529    0.000104    0.000046   (  0.000058    0.000061    0.000022 )
       0.000104    0.033546   -0.000016   (  0.000061    0.000114    0.000029 )
       0.000046   -0.000016    0.003013   (  0.000022    0.000029    0.000015 )
    unit cell:
       3.874(5)  3.873(6) 12.92(3)        
      89.91(15) 90.26(14) 90.18(12) 
      V = 193.8(6) 
OTKP changes: 21 1 1 1 
OTKP changes: 21 1 1 1 
OTKP changes: 21 1 1 1 
OTKP changes: 21 1 1 1 
OTKP changes: 21 1 1 1 
OTKP changes: 21 1 1 1 
44 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"
Run 4 Omega scan: (-101.000 - -76.000,25 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
HKL list info: 244 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=   -177.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.rpb
15 of 65 peaks identified as outliers and rejected
50 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
50 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4.tabbin file
50 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |         5    |    0.862 ( 0.133)   |    0.755 ( 0.065)   |    3.386 ( 0.190)   |
  2.31- 1.85  |         5    |    0.848 ( 0.103)   |    0.734 ( 0.160)   |    3.108 ( 1.101)   |
  1.85- 1.71  |         5    |    0.839 ( 0.060)   |    0.655 ( 0.124)   |    2.877 ( 0.980)   |
  1.71- 1.44  |         5    |    0.985 ( 0.142)   |    0.661 ( 0.092)   |    4.000 ( 0.464)   |
  1.44- 1.35  |         5    |    1.105 ( 0.183)   |    0.607 ( 0.049)   |    2.406 ( 0.772)   |
  1.34- 1.23  |         5    |    1.072 ( 0.102)   |    0.677 ( 0.104)   |    2.948 ( 0.901)   |
  1.23- 1.20  |         5    |    1.005 ( 0.092)   |    0.655 ( 0.078)   |    2.376 ( 0.992)   |
  1.18- 1.15  |         5    |    1.014 ( 0.138)   |    0.632 ( 0.052)   |    1.995 ( 0.986)   |
  1.14- 1.05  |         5    |    1.215 ( 0.064)   |    0.652 ( 0.080)   |    3.053 ( 1.099)   |
  1.02- 0.91  |         5    |    1.246 ( 0.085)   |    0.713 ( 0.174)   |    2.382 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.91  |        50    |    1.019 ( 0.180)   |    0.674 ( 0.115)   |    2.853 ( 1.049)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.095284    0.057942   -0.043605   (  0.000049    0.000086    0.000028 )
      -0.067511   -0.138660   -0.029766   (  0.000034    0.000061    0.000020 )
      -0.141259    0.105112   -0.015265   (  0.000041    0.000074    0.000024 )
   M - matrix:
       0.033591    0.000034    0.000011   (  0.000016    0.000016    0.000005 )
       0.000034    0.033633   -0.000004   (  0.000016    0.000025    0.000006 )
       0.000011   -0.000004    0.003020   (  0.000005    0.000006    0.000003 )
    unit cell:
       3.8701(14)  3.8677(13) 12.906(5)       
      89.98(3)    90.06(3)    90.06(3)  
      V = 193.18(12) 
OTKP changes: 50 1 1 1 
OTKP changes: 50 1 1 1 
OTKP changes: 50 1 1 1 
   No constraint
   UB - matrix:
       0.095253    0.057848   -0.043666   (  0.000046    0.000082    0.000027 )
      -0.067527   -0.138567   -0.029759   (  0.000034    0.000060    0.000019 )
      -0.141288    0.104929   -0.015340   (  0.000037    0.000066    0.000022 )
   M - matrix:
       0.033595    0.000042    0.000018   (  0.000014    0.000014    0.000005 )
       0.000042    0.033557   -0.000012   (  0.000014    0.000024    0.000006 )
       0.000018   -0.000012    0.003028   (  0.000005    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.095253    0.057848   -0.043666   (  0.000046    0.000082    0.000027 )
      -0.067527   -0.138567   -0.029759   (  0.000034    0.000060    0.000019 )
      -0.141288    0.104929   -0.015340   (  0.000037    0.000066    0.000022 )
   M - matrix:
       0.033605    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033605    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003033   (  0.000000    0.000000    0.000002 )
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
    unit cell:
       3.8698(13)  3.8720(12) 12.891(5)       
      89.93(3)    90.10(3)    90.07(3)  
      V = 193.16(12) 
    unit cell:
       3.8714(6)  3.8714(6) 12.887(4)       
      90.0       90.0       90.0      
      V = 193.16(8) 

*** 3D peak analysis started - run 4 (2nd cycle) ***
Run 4 Omega scan: (-101.000 - -76.000,25 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
HKL list info: 244 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=   -177.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.rpb
16 of 67 peaks identified as outliers and rejected
51 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
51 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4.tabbin file
51 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |         5    |    0.862 ( 0.133)   |    0.754 ( 0.063)   |    3.391 ( 0.200)   |
  2.30- 1.85  |         5    |    0.843 ( 0.109)   |    0.710 ( 0.122)   |    3.063 ( 1.165)   |
  1.85- 1.71  |         5    |    0.835 ( 0.062)   |    0.651 ( 0.124)   |    2.926 ( 0.906)   |
  1.71- 1.43  |         5    |    0.992 ( 0.154)   |    0.670 ( 0.084)   |    3.703 ( 0.209)   |
  1.43- 1.34  |         5    |    1.142 ( 0.147)   |    0.654 ( 0.109)   |    2.294 ( 0.588)   |
  1.28- 1.23  |         5    |    1.073 ( 0.080)   |    0.628 ( 0.057)   |    2.841 ( 0.824)   |
  1.23- 1.18  |         5    |    1.029 ( 0.126)   |    0.660 ( 0.087)   |    2.558 ( 1.108)   |
  1.18- 1.15  |         5    |    1.044 ( 0.160)   |    0.625 ( 0.075)   |    2.553 ( 1.470)   |
  1.14- 1.06  |         5    |    1.224 ( 0.088)   |    0.630 ( 0.104)   |    3.533 ( 1.115)   |
  1.05- 0.91  |         6    |    1.197 ( 0.101)   |    0.644 ( 0.151)   |    2.232 ( 0.840)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.91  |        51    |    1.027 ( 0.181)   |    0.662 ( 0.110)   |    2.896 ( 1.049)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.8  |        62    |    1.211 ( 0.406)   |    0.813 ( 0.085)   |    3.548 ( 0.894)   |
 12.9-18.5  |        62    |    1.479 ( 0.620)   |    0.820 ( 0.102)   |    3.513 ( 0.965)   |
 19.0-23.3  |        62    |    1.337 ( 0.601)   |    0.770 ( 0.112)   |    3.311 ( 0.960)   |
 23.3-26.1  |        62    |    1.335 ( 0.549)   |    0.729 ( 0.098)   |    3.206 ( 0.984)   |
 26.3-29.3  |        62    |    1.351 ( 0.531)   |    0.697 ( 0.114)   |    3.108 ( 1.084)   |
 29.3-32.6  |        62    |    1.435 ( 0.581)   |    0.671 ( 0.101)   |    2.935 ( 1.029)   |
 32.6-35.2  |        62    |    1.347 ( 0.639)   |    0.638 ( 0.109)   |    3.265 ( 1.038)   |
 35.3-38.4  |        62    |    1.338 ( 0.544)   |    0.634 ( 0.119)   |    2.444 ( 1.144)   |
 38.4-42.6  |        62    |    1.451 ( 0.599)   |    0.622 ( 0.120)   |    2.982 ( 1.021)   |
 42.8-49.7  |        59    |    1.343 ( 0.513)   |    0.555 ( 0.117)   |    2.608 ( 0.936)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |       617    |    1.363 ( 0.567)   |    0.696 ( 0.136)   |    3.094 ( 1.064)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0023 b=0.96
 e2 dimension: a=-0.0119 b=1.39
 e3 dimension: a=-0.0067 b=1.27

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3972 lp-corr:      1446
Maximum peak integral for reflections I/sig<=    100 - raw:    324662 lp-corr:    183203
Maximum peak integral for reflections I/sig<=  10000 - raw:   1213197 lp-corr:    330927
PROFFITPEAK - Finished at Mon May 08 20:18:28 2017
PROFFITMAIN - Started at Mon May 08 20:18:28 2017
OTKP changes: 615 2 4 4 
OTKP changes: 615 2 4 4 
OTKP changes: 615 2 4 4 
   No constraint
   UB - matrix:
       0.095048    0.057409   -0.043752   (  0.000026    0.000030    0.000011 )
      -0.067427   -0.138711   -0.029725   (  0.000027    0.000031    0.000012 )
      -0.141386    0.104889   -0.015309   (  0.000026    0.000030    0.000011 )
   M - matrix:
       0.033571   -0.000020    0.000010   (  0.000010    0.000007    0.000003 )
      -0.000020    0.033538    0.000006   (  0.000007    0.000011    0.000003 )
       0.000010    0.000006    0.003032   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095048    0.057409   -0.043752   (  0.000026    0.000030    0.000011 )
      -0.067427   -0.138711   -0.029725   (  0.000027    0.000031    0.000012 )
      -0.141386    0.104889   -0.015309   (  0.000026    0.000030    0.000011 )
   M - matrix:
       0.033556    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033556    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003033   (  0.000000    0.000000    0.000001 )
UB fit with 616 obs out of 617 (total:617,skipped:0) (99.84%)
    unit cell:
       3.8712(6)  3.8731(7) 12.881(2)        
      90.032(14) 90.058(14) 89.965(14) 
      V = 193.14(6) 
    unit cell:
       3.87243(18)  3.87243(18) 12.8794(15)       
      90.0         90.0         90.0        
      V = 193.14(3) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed

*** 3D integration started - run 4 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=   -177.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
UB fit with 51 obs out of 51 (total:51,skipped:0) (100.00%)
   UB - matrix:
       0.095258    0.057788   -0.043744   (  0.000040    0.000079    0.000025 )
      -0.067526   -0.138525   -0.029747   (  0.000028    0.000054    0.000017 )
      -0.141311    0.105083   -0.015278   (  0.000036    0.000069    0.000022 )
   M - matrix:
       0.033602    0.000009    0.000001   (  0.000013    0.000014    0.000005 )
       0.000009    0.033571   -0.000013   (  0.000014    0.000023    0.000005 )
       0.000001   -0.000013    0.003032   (  0.000005    0.000005    0.000002 )
    unit cell:
       3.8694(12)  3.8712(12) 12.882(5)       
      89.93(3)    90.00(3)    90.02(2)  
      V = 192.96(11) 
OTKP changes: 51 1 1 1 
OTKP changes: 51 1 1 1 
OTKP changes: 51 1 1 1 
   No constraint
   UB - matrix:
       0.095135    0.057796   -0.043646   (  0.000039    0.000076    0.000024 )
      -0.067453   -0.138259   -0.029669   (  0.000027    0.000053    0.000017 )
      -0.141128    0.104837   -0.015304   (  0.000037    0.000071    0.000022 )
   M - matrix:
       0.033518    0.000029    0.000009   (  0.000013    0.000014    0.000004 )
       0.000029    0.033447   -0.000025   (  0.000014    0.000023    0.000005 )
       0.000009   -0.000025    0.003019   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.095135    0.057796   -0.043646   (  0.000039    0.000076    0.000024 )
      -0.067453   -0.138259   -0.029669   (  0.000027    0.000053    0.000017 )
      -0.141128    0.104837   -0.015304   (  0.000037    0.000071    0.000022 )
   M - matrix:
       0.033505    0.000000    0.000000   (  0.000009    0.000000    0.000000 )
       0.000000    0.033505    0.000000   (  0.000000    0.000009    0.000000 )
       0.000000    0.000000    0.003030   (  0.000000    0.000000    0.000002 )
UB fit with 51 obs out of 51 (total:51,skipped:0) (100.00%)
    unit cell:
       3.8743(12)  3.8784(12) 12.908(4)       
      89.86(3)    90.05(3)    90.05(3)  
      V = 193.96(11) 
    unit cell:
       3.8782(5)  3.8782(5) 12.896(4)       
      90.0       90.0       90.0      
      V = 193.96(7) 
Run 4 Omega scan: (-101.000 - -76.000,25 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
HKL list info: 306 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 4) *******
   No constraint
   UB - matrix:
       0.095135    0.057796   -0.043646   (  0.000039    0.000076    0.000024 )
      -0.067453   -0.138259   -0.029669   (  0.000027    0.000053    0.000017 )
      -0.141128    0.104837   -0.015304   (  0.000037    0.000071    0.000022 )
   M - matrix:
       0.033518    0.000029    0.000009   (  0.000013    0.000014    0.000004 )
       0.000029    0.033447   -0.000025   (  0.000014    0.000023    0.000005 )
       0.000009   -0.000025    0.003019   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.095135    0.057796   -0.043646   (  0.000039    0.000076    0.000024 )
      -0.067453   -0.138259   -0.029669   (  0.000027    0.000053    0.000017 )
      -0.141128    0.104837   -0.015304   (  0.000037    0.000071    0.000022 )
   M - matrix:
       0.033505    0.000000    0.000000   (  0.000009    0.000000    0.000000 )
       0.000000    0.033505    0.000000   (  0.000000    0.000009    0.000000 )
       0.000000    0.000000    0.003030   (  0.000000    0.000000    0.000002 )
UB fit with 51 obs out of 51 (total:51,skipped:0) (100.00%)
    unit cell:
       3.8743(12)  3.8784(12) 12.908(4)       
      89.86(3)    90.05(3)    90.05(3)  
      V = 193.96(11) 
    unit cell:
       3.8782(5)  3.8782(5) 12.896(4)       
      90.0       90.0       90.0      
      V = 193.96(7) 
*** End best per run unit cell (run 4) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=   -177.94 ph=    -30.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095169    0.057550   -0.043845   (  0.000026    0.000030    0.000011 )
      -0.067522   -0.138981   -0.029801   (  0.000029    0.000033    0.000012 )
      -0.141648    0.105101   -0.015335   (  0.000028    0.000033    0.000012 )
   M - matrix:
       0.033680   -0.000026    0.000012   (  0.000010    0.000008    0.000003 )
      -0.000026    0.033674    0.000007   (  0.000008    0.000012    0.000003 )
       0.000012    0.000007    0.003046   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095169    0.057550   -0.043845   (  0.000026    0.000030    0.000011 )
      -0.067522   -0.138981   -0.029801   (  0.000029    0.000033    0.000012 )
      -0.141648    0.105101   -0.015335   (  0.000028    0.000033    0.000012 )
   M - matrix:
       0.033666    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033666    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
UB fit with 616 obs out of 617 (total:617,skipped:0) (99.84%)
    unit cell:
       3.8649(7)  3.8653(7) 12.853(2)        
      90.039(15) 90.066(15) 89.955(15) 
      V = 192.01(6) 
    unit cell:
       3.8658(2)  3.8658(2) 12.848(2)       
      90.0       90.0       90.0      
      V = 192.01(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
1859 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:18:30 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -76.000,25 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2251.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-8738.8379 max=4926350.5000
PROFFIT INFO: sig(Inet): min=597.5016 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      148     352     493     595     674     907    1243    1562    1763    1846    1858
Percent      8.0    18.9    26.5    32.0    36.3    48.8    66.9    84.1    94.9    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1855     99.78 (completely separated)
 10- 20            4      0.22
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1859    100.00%
Overall                   0.24% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    445323           185       1057758.46          71.16     100.00
    445259-    206513           185        297301.05          36.34     100.00
    204282-    109852           185        141612.57          23.39     100.00
    109235-     63398           185         84770.54          15.98     100.00
     63359-     36376           185         48592.83          10.24     100.00
     36360-     21205           185         28233.08           7.19      96.76
     21130-     10099           185         15222.89           4.30      62.70
     10081-      4855           185          7244.56           2.19      20.54
      4810-       867           185          2782.37           0.86       2.70
       849-     -8739           193         -1717.03          -0.43       0.00
------------------------------------------------------------------------------------
   4926351-     -8739          1858        167448.60          17.05      67.98
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           185        550606.04          46.60       84.32
      1.87-      1.60           185        203117.40          24.57       84.32
      1.60-      1.34           185        276922.32          24.62       84.86
      1.34-      1.21           185        117270.95          15.65       70.81
      1.20-      1.10           185        184138.67          20.92       82.16
      1.10-      1.02           185        122859.54          14.67       83.24
      1.02-      0.93           185         73813.19           8.30       59.46
      0.93-      0.87           185         56290.07           6.62       51.35
      0.87-      0.82           185         67454.21           6.05       49.19
      0.82-      0.72           193         28042.04           3.06       31.61
------------------------------------------------------------------------------------
      6.41-      0.72          1858        167448.60          17.05       67.98
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:18:30 2017
Sorting 1858 observations
113 unique observations with >     7.00 F2/sig(F2)
1858 observations in 4 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      22     339
Total number of frames 339
Maximum number of 113 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1858 observations in 4 runs
Run #  start #  end #  total #
    1       0      36      37
    2       0      33      71
    3       0      36     108
    4       0       7     116
Total number of frames 116
Number of detector regions 16
Observations within the detector region: min=49 (region #14), max=194 (region #4), average=116.1
1008 observations >     7.00 F2/sig(F2)
1008 observations in 4 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0      36     107
    4       0       7     115
Total number of frames 115
Observations within the detector region: min=27 (region #14), max=110 (region #9), average=63.0
Removing 'redundancy=1' reflections
Average redundancy: 8.0 (Out of 1008 removed 14 = 994, unique = 125)
994 observations in 4 runs
Run #  start #  end #  total #
    1       0      36      37
    2       1      33      70
    3       0      36     107
    4       0       7     115
Total number of frames 115
Observations within the detector region: min=27 (region #14), max=109 (region #9), average=62.1
125 unique data precomputed (should be 125)
125 unique data with 994 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 8.0 (Out of 994 removed 0 = 994, unique = 125)
125 unique data precomputed (should be 125)
125 unique data with 994 observations
RMS deviation of equivalent data = 0.21938
Rint = 0.15651
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15010,  wR=   0.22517
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13595,  wR=   0.20822,  Acormin=0.684,  Acormax=1.258, Acor_av=0.863
 F test:    Probability=0.998, F=     1.212
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12455,  wR=   0.19784,  Acormin=0.625,  Acormax=1.346, Acor_av=0.881
 F test:    Probability=0.994, F=     1.187
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.12464,  wR=   0.20093,  Acormin=0.513,  Acormax=1.504, Acor_av=0.741
 F test:    Probability=0.000, F=     0.991
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.11274,  wR=   0.19051,  Acormin=0.485,  Acormax=1.560, Acor_av=0.746
 F test:    Probability=0.997, F=     1.208
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.11746,  wR=   0.19208,  Acormin=0.372,  Acormax=1.536, Acor_av=0.678
 F test:    Probability=0.923, F=     1.103
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12135,  wR=   0.18752,  Acormin=0.385,  Acormax=1.957, Acor_av=0.645
 F test:    Probability=0.666, F=     1.030
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.10667,  wR=   0.17756,  Acormin=0.362,  Acormax=1.926, Acor_av=0.661
 F test:    Probability=1.000, F=     1.328
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.10665,  wR=   0.17712,  Acormin=0.360,  Acormax=1.573, Acor_av=0.625
 F test:    Probability=1.000, F=     1.318
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.10056,  wR=   0.16818,  Acormin=0.191,  Acormax=1.565, Acor_av=0.487
 F test:    Probability=1.000, F=     1.462
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10253,  wR=   0.16530,  Acormin=0.317,  Acormax=2.248, Acor_av=0.619
 F test:    Probability=1.000, F=     1.414
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.10165,  wR=   0.16393,  Acormin=0.318,  Acormax=1.966, Acor_av=0.595
 F test:    Probability=1.000, F=     1.433
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09010,  wR=   0.15515,  Acormin=0.273,  Acormax=0.930, Acor_av=0.454
 F test:    Probability=1.000, F=     1.808
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08518,  wR=   0.14840,  Acormin=0.260,  Acormax=0.985, Acor_av=0.470
 F test:    Probability=1.000, F=     1.995
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08367,  wR=   0.14156,  Acormin=0.238,  Acormax=1.187, Acor_av=0.492
 F test:    Probability=1.000, F=     2.029

Final absorption model (ne=2, no=1):
   Rint=   0.12455, Acormin=0.625, Acormax=1.346, Acor_av=0.881

Combined refinement in use
Rint:    0.16748
There are 115 active scales (one needs to be fixed)
Refinement control: frame scale #8 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00634
Absorption correction model - max even order: 2, max odd order: 1 (8 parameters)
Refinement control: 146 pars with 10731 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.21938
Using Levenberg-Marquardt:    0.00010
New wR=   0.13794
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15651 with corrections    0.09693
Rint for all data:        0.16748 with corrections    0.10981
3 observations identified as outliers and rejected
Cycle 2
wR=   0.13159
Using Levenberg-Marquardt:    0.00001
New wR=   0.13714
Using Levenberg-Marquardt:    0.00010
New wR=   0.13694
Using Levenberg-Marquardt:    0.00100
New wR=   0.13558
Using Levenberg-Marquardt:    0.01000
New wR=   0.13303
Using Levenberg-Marquardt:    0.10000
New wR=   0.13216
Using Levenberg-Marquardt:    1.00000
New wR=   0.13155
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15283 with corrections    0.09331
Rint for all data:        0.16748 with corrections    0.10883
Final wR=   0.13155
Final frame scales: Min=  0.5872 Max=  1.2550
Final detector scales: Min=  0.8453 Max=  1.0311
Final absorption correction factors: Amin=  0.5712 Amax=  1.3976
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-13008.2832 max=3754013.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=512.0542 max=26409.1113

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/4 frame:2/111
1858 reflections read from tmp file
326 reflections are rejected (294 as outliers, 32 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     28     26     22     36     38     27     14      7     44

Initial Chi^2=   1.75172
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   1.01739
Current error model SIG(F2)^2 = 216.85*I_RAW +  54.55*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99655
Current error model SIG(F2)^2 = 215.20*I_RAW +  61.77*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99949
Current error model SIG(F2)^2 = 213.61*I_RAW +  62.57*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99992
Current error model SIG(F2)^2 = 213.37*I_RAW +  62.69*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 = 213.37*I_RAW +  62.69*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3754014-    415904           185        969237.16          32.07     100.00
    413737-    194445           185        286275.05          16.64     100.00
    192386-    105633           185        134677.34          11.01     100.00
    105435-     60561           185         82624.74           8.00     100.00
     60231-     35245           185         47462.14           5.56      98.92
     35066-     20924           185         27723.68           4.29      85.41
     20876-     10234           185         15330.89           2.93      36.76
     10157-      4815           185          7221.03           1.93       7.03
      4808-       863           185          2859.83           1.02       0.54
       801-    -13008           193         -1881.93          -0.51       0.00
------------------------------------------------------------------------------------
   3754014-    -13008          1858        156468.24           8.26      62.59
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           185        492022.42          21.37       84.32
      1.87-      1.60           185        193900.13          11.59       75.14
      1.60-      1.34           185        263729.18          11.69       81.62
      1.34-      1.21           185        110811.57           7.56       65.95
      1.20-      1.10           185        173757.27          10.03       77.84
      1.10-      1.02           185        117841.45           7.25       74.59
      1.02-      0.93           185         73491.85           4.40       54.59
      0.93-      0.87           185         53643.53           3.59       48.11
      0.87-      0.82           185         62746.57           3.38       40.00
      0.82-      0.72           193         28281.60           1.98       25.39
------------------------------------------------------------------------------------
      6.41-      0.72          1858        156468.24           8.26       62.59
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           185        492022.42          21.37       84.32
      6.41-      1.60           370        342961.27          16.48       79.73
      6.41-      1.34           555        316550.57          14.88       80.36
      6.41-      1.21           740        265115.82          13.05       76.76
      6.41-      1.10           925        246844.11          12.45       76.97
      6.41-      1.02          1110        225343.67          11.58       76.58
      6.41-      0.93          1295        203650.55          10.56       73.44
      6.41-      0.87          1480        184899.67           9.68       70.27
      6.41-      0.82          1665        171327.11           8.98       66.91
      6.41-      0.72          1858        156468.24           8.26       62.59
------------------------------------------------------------------------------------
      6.41-      0.72          1858        156468.24           8.26       62.59
 
Scale applied to data: s=0.266 (maximum obs:3754013.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.109; Rsigma      0.066:  data 1858  -> merged 275
With outlier rejection...
Rint      0.095; Rsigma      0.066:  data 1817  -> merged 275
Rejected total: 41, method kkm 36, method Blessing 5

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.848), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.725801, 6.424188


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.91 -    1.87       20       21    10.00    95.24      200
   1.85 -    1.43       21       21    12.76   100.00      268
   1.43 -    1.24       21       21     9.86   100.00      207
   1.23 -    1.14       21       21     9.67   100.00      203
   1.12 -    1.04       21       21     8.43   100.00      177
   1.04 -    0.96       21       21     6.19   100.00      130
   0.96 -    0.92       21       21     5.95   100.00      125
   0.92 -    0.88       21       21     5.81   100.00      122
   0.88 -    0.85       21       21     5.52   100.00      116
   0.84 -    0.80       29       29     5.14   100.00      149
 ---------------------------------------------------------------
  12.91 -    0.80      217      218     7.82    99.54     1697
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:18:31 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864931   3.865301  12.852658  90.0385  90.0663  89.9555 

    1816 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.17


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    909    914    905    901   1364   1222   1215   1816


N (int>3sigma) =      0    573    576    617    491    883    745    749   1131


Mean intensity =    0.0   41.8   40.4   29.4   15.6   37.2   41.8   42.1   41.0


Mean int/sigma =    0.0    8.5    8.3    7.5    4.8    8.1    8.1    8.1    8.2

Lattice type: P chosen          Volume:       192.01

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.865   12.853   89.96   89.93   89.96 

Niggli form:     a.a =    14.938      b.b =    14.941      c.c =   165.191
                 b.c =     0.033      a.c =     0.057      a.b =     0.012 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.068    TETRAGONAL P-lattice R(int) = 0.096 [  1541] Vol =    192.0
Cell:    3.865   3.865  12.853   89.96   89.93   89.96    Volume:       192.01
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.070  ORTHORHOMBIC C-lattice R(int) = 0.095 [  1498] Vol =    384.0
Cell:    5.468   5.464  12.853   90.02   89.93   89.99    Volume:       384.01
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.067  ORTHORHOMBIC P-lattice R(int) = 0.093 [  1481] Vol =    192.0
Cell:    3.865   3.865  12.853   89.96   89.93   89.96    Volume:       192.01
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.024    MONOCLINIC C-lattice R(int) = 0.092 [  1291] Vol =    192.0
Cell:    5.468   5.464  12.853   90.02   90.07   90.01    Volume:       384.01
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.034    MONOCLINIC C-lattice R(int) = 0.092 [  1291] Vol =    192.0
Cell:    5.468   5.464  12.853   89.98   90.07   89.99    Volume:       384.01
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.035    MONOCLINIC P-lattice R(int) = 0.089 [  1278] Vol =    192.0
Cell:    3.865   3.865  12.853   90.04   90.07   89.96    Volume:       192.01
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.066    MONOCLINIC P-lattice R(int) = 0.088 [  1318] Vol =    192.0
Cell:    3.865  12.853   3.865   89.96   90.04   90.07    Volume:       192.01
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.059    MONOCLINIC P-lattice R(int) = 0.088 [  1282] Vol =    192.0
Cell:    3.865   3.865  12.853   90.07   90.04   89.96    Volume:       192.01
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.080 [   949] Vol =    192.0
Cell:    3.865   3.865  12.853   89.96   89.93   89.96    Volume:       192.01
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    909    914    905    901   1364   1215   1222   1816


N (int>3sigma) =      0    573    576    617    491    883    749    745   1131


Mean intensity =    0.0   41.8   40.4   29.4   15.6   37.2   42.1   41.8   41.0


Mean int/sigma =    0.0    8.5    8.3    7.5    4.8    8.1    8.1    8.1    8.2


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.072 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        13    20    53    16   286   273   273   180
 N I>3s    9    15     0     0   211   183   166   101
 <I>    67.5  55.7  -0.2   0.2  39.7  47.2  19.5  29.5
 <I/s>   9.6  10.7  -0.2   0.3  10.1  10.5   5.8   6.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.095     1499
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.098     1565

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864931   3.865301  12.852658  89.9615  89.9337  89.9555
ZERR    1.00   0.000686   0.000707   0.002399   0.0150   0.0148   0.0146
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3548637-  315400      254      245       27    9.1    809242.81    28.95    0.070    0.079
   303680-  119501      212      202       27    7.5    202985.24    13.28    0.111    0.132
   118046-   77818      213      209       27    7.7    101099.28     9.16    0.149    0.165
    77495-   42757      192      184       27    6.8     56397.92     6.28    0.158    0.181
    42399-   26571      179      175       27    6.5     33750.95     4.45    0.235    0.261
    26340-   15782      176      175       27    6.5     21568.99     3.62    0.231    0.267
    14981-    8193      155      154       27    5.7     10599.56     2.34    0.318    0.402
     7578-    3826      147      145       27    5.4      5535.19     1.59    0.356    0.494
     3779-     928      154      154       27    5.7      2187.37     0.63    0.777    1.298
      849-   -7696      176      174       32    5.4      -863.68    -0.21    0.926    2.293
------------------------------------------------------------------------------------------
  3548637-   -7696     1858     1817      275    6.6    155793.60     8.20    0.095    0.114
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      296      291       27            10.8    373806.60    17.77    0.056    0.062     0.031
1.69-1.29      311      308       27            11.4    226352.33    10.67    0.092    0.099     0.051
1.28-1.15      261      258       27             9.6    118811.03     7.84    0.125    0.158     0.082
1.14-1.03      236      229       27             8.5    162945.93     8.98    0.144    0.181     0.079
1.02-0.94      162      157       27             5.8     59037.77     4.11    0.132    0.118     0.145
0.94-0.89      170      163       27             6.0     60398.13     4.11    0.167    0.203     0.157
0.89-0.84      153      150       27             5.6     68214.21     3.52    0.117    0.111     0.137
0.84-0.80      142      139       27             5.1     28041.84     1.94    0.172    0.199     0.257
0.80-0.76       72       69       27             2.6     21310.16     1.80    0.177    0.183     0.327
0.76-0.73       55       53       32             1.7     35862.15     2.52    0.140    0.138     0.247
------------------------------------------------------------------------------------------------------
 inf-0.73     1858     1817      275             6.6    155793.60     8.20    0.095    0.114     0.066
 inf-0.80     1735     1698      217             7.8    165032.31     8.64    0.094    0.113     0.063
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      291       28       27   96.4     10.8    373806.60    61.93    0.056    0.010
1.69-1.29      308       27       27  100.0     11.4    226352.33    35.81    0.092    0.017
1.28-1.15      258       27       27  100.0      9.6    118811.03    24.82    0.125    0.028
1.14-1.03      229       27       27  100.0      8.5    162945.93    26.81    0.144    0.029
1.02-0.94      157       27       27  100.0      5.8     59037.77     9.89    0.132    0.054
0.94-0.89      163       27       27  100.0      6.0     60398.13    10.25    0.167    0.068
0.89-0.84      150       27       27  100.0      5.6     68214.21     8.02    0.117    0.051
0.84-0.80      139       27       27  100.0      5.1     28041.84     4.29    0.172    0.117
0.80-0.76       69       28       27   96.4      2.6     21310.16     3.12    0.177    0.197
0.76-0.73       53       48       32   66.7      1.7     35862.15     3.59    0.140    0.154
--------------------------------------------------------------------------------------------
 inf-0.73     1817      293      275   93.9      6.6    155793.60    25.88    0.095    0.033
 inf-0.80     1698      218      217   99.5      7.8    165032.31    27.48    0.094    0.028
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095169    0.057550   -0.043845   (  0.000026    0.000030    0.000011 )
      -0.067522   -0.138981   -0.029801   (  0.000029    0.000033    0.000012 )
      -0.141648    0.105101   -0.015335   (  0.000028    0.000033    0.000012 )
   M - matrix:
       0.033680   -0.000026    0.000012   (  0.000010    0.000008    0.000003 )
      -0.000026    0.033674    0.000007   (  0.000008    0.000012    0.000003 )
       0.000012    0.000007    0.003046   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095169    0.057550   -0.043845   (  0.000026    0.000030    0.000011 )
      -0.067522   -0.138981   -0.029801   (  0.000029    0.000033    0.000012 )
      -0.141648    0.105101   -0.015335   (  0.000028    0.000033    0.000012 )
   M - matrix:
       0.033666    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033666    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8649(7)  3.8653(7) 12.853(2)        
      90.039(15) 90.066(15) 89.955(15) 
      V = 192.01(6) 
    unit cell:
       3.8658(2)  3.8658(2) 12.848(2)       
      90.0       90.0       90.0      
      V = 192.01(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -76.000,25 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2251.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-8738.8379 max=4926350.5000
PROFFIT INFO: sig(Inet): min=597.5016 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      296     704     986    1190    1348    1814    2486    3124    3526    3692    3716
Percent      8.0    18.9    26.5    32.0    36.3    48.8    66.9    84.1    94.9    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1855     99.78 (completely separated)
 10- 20            4      0.22
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1859    100.00%
Overall                   0.24% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    445323           185       1057758.46          71.16     100.00
    445259-    206513           185        297301.05          36.34     100.00
    204282-    109852           185        141612.57          23.39     100.00
    109235-     63398           185         84770.54          15.98     100.00
     63359-     36376           185         48592.83          10.24     100.00
     36360-     21205           185         28233.08           7.19      96.76
     21130-     10099           185         15222.89           4.30      62.70
     10081-      4855           185          7244.56           2.19      20.54
      4810-       867           185          2782.37           0.86       2.70
       849-     -8739           193         -1717.03          -0.43       0.00
------------------------------------------------------------------------------------
   4926351-     -8739          1858        167448.60          17.05      67.98
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           185        550606.04          46.60       84.32
      1.87-      1.60           185        203117.40          24.57       84.32
      1.60-      1.34           185        276922.32          24.62       84.86
      1.34-      1.21           185        117270.95          15.65       70.81
      1.20-      1.10           185        184138.67          20.92       82.16
      1.10-      1.02           185        122859.54          14.67       83.24
      1.02-      0.93           185         73813.19           8.30       59.46
      0.93-      0.87           185         56290.07           6.62       51.35
      0.87-      0.82           185         67454.21           6.05       49.19
      0.82-      0.72           193         28042.04           3.06       31.61
------------------------------------------------------------------------------------
      6.41-      0.72          1858        167448.60          17.05       67.98
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:18:32 2017
Sorting 1858 observations
86 unique observations with >     7.00 F2/sig(F2)
1858 observations in 4 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      22     339
Total number of frames 339
Maximum number of 86 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
1858 observations in 4 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0       5      88
Total number of frames 88
Number of detector regions 16
Observations within the detector region: min=49 (region #14), max=194 (region #4), average=116.1
1008 observations >     7.00 F2/sig(F2)
1008 observations in 4 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0       5      88
Total number of frames 88
Observations within the detector region: min=27 (region #14), max=110 (region #9), average=63.0
Removing 'redundancy=1' reflections
Average redundancy: 10.2 (Out of 1008 removed 9 = 999, unique = 98)
999 observations in 4 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0       5      88
Total number of frames 88
Observations within the detector region: min=27 (region #14), max=109 (region #9), average=62.4
98 unique data precomputed (should be 98)
98 unique data with 999 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 10.2 (Out of 999 removed 0 = 999, unique = 98)
98 unique data precomputed (should be 98)
98 unique data with 999 observations
RMS deviation of equivalent data = 0.22716
Rint = 0.15639
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15064,  wR=   0.22698
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13701,  wR=   0.21058,  Acormin=0.679,  Acormax=1.263, Acor_av=0.861
 F test:    Probability=0.997, F=     1.202
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12580,  wR=   0.20079,  Acormin=0.621,  Acormax=1.351, Acor_av=0.878
 F test:    Probability=0.994, F=     1.182
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.12649,  wR=   0.20336,  Acormin=0.508,  Acormax=1.533, Acor_av=0.735
 F test:    Probability=0.000, F=     0.982
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.11471,  wR=   0.19376,  Acormin=0.479,  Acormax=1.589, Acor_av=0.738
 F test:    Probability=0.995, F=     1.190
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.11952,  wR=   0.19568,  Acormin=0.364,  Acormax=1.558, Acor_av=0.667
 F test:    Probability=0.894, F=     1.088
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12391,  wR=   0.19143,  Acormin=0.375,  Acormax=1.975, Acor_av=0.639
 F test:    Probability=0.551, F=     1.009
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.10921,  wR=   0.18227,  Acormin=0.357,  Acormax=1.940, Acor_av=0.652
 F test:    Probability=1.000, F=     1.294
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11026,  wR=   0.18186,  Acormin=0.328,  Acormax=1.568, Acor_av=0.612
 F test:    Probability=1.000, F=     1.259
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.10345,  wR=   0.17314,  Acormin=0.207,  Acormax=1.607, Acor_av=0.471
 F test:    Probability=1.000, F=     1.412
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10585,  wR=   0.16944,  Acormin=0.310,  Acormax=2.296, Acor_av=0.614
 F test:    Probability=1.000, F=     1.355
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.10533,  wR=   0.16868,  Acormin=0.304,  Acormax=2.042, Acor_av=0.587
 F test:    Probability=1.000, F=     1.364
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09165,  wR=   0.15810,  Acormin=0.263,  Acormax=1.029, Acor_av=0.434
 F test:    Probability=1.000, F=     1.787
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08661,  wR=   0.15127,  Acormin=0.246,  Acormax=0.940, Acor_av=0.450
 F test:    Probability=1.000, F=     1.974
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08485,  wR=   0.14390,  Acormin=0.242,  Acormax=1.140, Acor_av=0.472
 F test:    Probability=1.000, F=     2.020

Final absorption model (ne=2, no=1):
   Rint=   0.12580, Acormin=0.621, Acormax=1.351, Acor_av=0.878

Combined refinement in use
Rint:    0.16776
There are 88 active scales (one needs to be fixed)
Refinement control: frame scale #68 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00633
Absorption correction model - max even order: 2, max odd order: 1 (8 parameters)
Refinement control: 119 pars with 7140 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22716
Using Levenberg-Marquardt:    0.00010
New wR=   0.14888
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15639 with corrections    0.10139
Rint for all data:        0.16776 with corrections    0.11459
4 observations identified as outliers and rejected
Cycle 2
wR=   0.13813
Using Levenberg-Marquardt:    0.00001
New wR=   0.13904
Using Levenberg-Marquardt:    0.00010
New wR=   0.13903
Using Levenberg-Marquardt:    0.00100
New wR=   0.13900
Using Levenberg-Marquardt:    0.01000
New wR=   0.13875
Using Levenberg-Marquardt:    0.10000
New wR=   0.13814
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15230 with corrections    0.09554
Rint for all data:        0.16776 with corrections    0.11318
Final wR=   0.13814
Final frame scales: Min=  0.6272 Max=  1.2552
Final detector scales: Min=  0.8581 Max=  1.0251
Final absorption correction factors: Amin=  0.5110 Amax=  1.4680
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-14590.2021 max=3817853.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=511.4649 max=26239.4023

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/4 frame:2/111
1858 reflections read from tmp file
307 reflections are rejected (285 as outliers, 22 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     15     19     15     22     17      8      9      4     73

Initial Chi^2=   1.70220
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   1.06718
Current error model SIG(F2)^2 = 194.83*I_RAW +  65.75*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   1.00200
Current error model SIG(F2)^2 = 212.45*I_RAW +  64.38*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   1.00033
Current error model SIG(F2)^2 = 213.59*I_RAW +  63.63*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   1.00005
Current error model SIG(F2)^2 = 213.78*I_RAW +  63.50*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   1.00005
Final error model SIG(F2)^2 = 213.78*I_RAW +  63.50*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3817853-    417740           185        970154.74          31.95     100.00
    417656-    192219           185        285351.54          16.58     100.00
    191781-    106676           185        135036.88          11.12     100.00
    106486-     59486           185         82459.64           7.95     100.00
     59377-     35226           185         47145.89           5.58      98.38
     35056-     21147           185         27680.62           4.30      84.86
     21131-     10101           185         15283.01           2.93      36.76
     10101-      4825           185          7241.79           1.92       7.57
      4825-       826           185          2876.42           1.03       0.54
       811-    -14590           193         -1889.84          -0.51       0.00
------------------------------------------------------------------------------------
   3817853-    -14590          1858        156449.36           8.25      62.54
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           185        496186.39          21.34       84.32
      1.87-      1.60           185        194543.30          11.58       75.14
      1.60-      1.34           185        260362.38          11.68       81.62
      1.34-      1.21           185        109928.12           7.55       65.95
      1.20-      1.10           185        174073.95          10.02       77.84
      1.10-      1.02           185        117815.28           7.24       74.59
      1.02-      0.93           185         73494.81           4.40       54.59
      0.93-      0.87           185         53359.52           3.59       48.11
      0.87-      0.82           185         61585.62           3.38       40.00
      0.82-      0.72           193         28669.84           1.97       24.87
------------------------------------------------------------------------------------
      6.41-      0.72          1858        156449.36           8.25       62.54
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           185        496186.39          21.34       84.32
      6.41-      1.60           370        345364.84          16.46       79.73
      6.41-      1.34           555        317030.69          14.87       80.36
      6.41-      1.21           740        265255.04          13.04       76.76
      6.41-      1.10           925        247018.83          12.43       76.97
      6.41-      1.02          1110        225484.90          11.57       76.58
      6.41-      0.93          1295        203772.03          10.54       73.44
      6.41-      0.87          1480        184970.47           9.67       70.27
      6.41-      0.82          1665        171261.04           8.97       66.91
      6.41-      0.72          1858        156449.36           8.25       62.54
------------------------------------------------------------------------------------
      6.41-      0.72          1858        156449.36           8.25       62.54
 
Scale applied to data: s=0.262 (maximum obs:3817853.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.113; Rsigma      0.067:  data 1858  -> merged 205
With outlier rejection...
Rint      0.101; Rsigma      0.067:  data 1832  -> merged 205
Rejected total: 26, method kkm 21, method Blessing 5

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.848), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.725801, 6.424189


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.91 -    2.14       15       16     9.47    93.75      142
   2.08 -    1.60       16       16    15.69   100.00      251
   1.54 -    1.29       16       16    12.94   100.00      207
   1.28 -    1.18       16       16    13.75   100.00      220
   1.17 -    1.07       16       16    10.69   100.00      171
   1.06 -    0.97       16       16    11.31   100.00      181
   0.97 -    0.93       16       16     8.50   100.00      136
   0.93 -    0.88       16       16     7.81   100.00      125
   0.88 -    0.84       16       16     8.69   100.00      139
   0.84 -    0.80       19       19     7.32   100.00      139
 ---------------------------------------------------------------
  12.91 -    0.80      162      163    10.56    99.39     1711
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:18:31 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864931   3.865301  12.852658  90.0385  90.0663  89.9555 

    1816 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.17


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    909    914    905    901   1364   1222   1215   1816


N (int>3sigma) =      0    573    576    617    491    883    745    749   1131


Mean intensity =    0.0   41.8   40.4   29.4   15.6   37.2   41.8   42.1   41.0


Mean int/sigma =    0.0    8.5    8.3    7.5    4.8    8.1    8.1    8.1    8.2

Lattice type: P chosen          Volume:       192.01

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.865   12.853   89.96   89.93   89.96 

Niggli form:     a.a =    14.938      b.b =    14.941      c.c =   165.191
                 b.c =     0.033      a.c =     0.057      a.b =     0.012 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.068    TETRAGONAL P-lattice R(int) = 0.096 [  1541] Vol =    192.0
Cell:    3.865   3.865  12.853   89.96   89.93   89.96    Volume:       192.01
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.070  ORTHORHOMBIC C-lattice R(int) = 0.095 [  1498] Vol =    384.0
Cell:    5.468   5.464  12.853   90.02   89.93   89.99    Volume:       384.01
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.067  ORTHORHOMBIC P-lattice R(int) = 0.093 [  1481] Vol =    192.0
Cell:    3.865   3.865  12.853   89.96   89.93   89.96    Volume:       192.01
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.024    MONOCLINIC C-lattice R(int) = 0.092 [  1291] Vol =    192.0
Cell:    5.468   5.464  12.853   90.02   90.07   90.01    Volume:       384.01
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.034    MONOCLINIC C-lattice R(int) = 0.092 [  1291] Vol =    192.0
Cell:    5.468   5.464  12.853   89.98   90.07   89.99    Volume:       384.01
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.035    MONOCLINIC P-lattice R(int) = 0.089 [  1278] Vol =    192.0
Cell:    3.865   3.865  12.853   90.04   90.07   89.96    Volume:       192.01
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.066    MONOCLINIC P-lattice R(int) = 0.088 [  1318] Vol =    192.0
Cell:    3.865  12.853   3.865   89.96   90.04   90.07    Volume:       192.01
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.059    MONOCLINIC P-lattice R(int) = 0.088 [  1282] Vol =    192.0
Cell:    3.865   3.865  12.853   90.07   90.04   89.96    Volume:       192.01
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.080 [   949] Vol =    192.0
Cell:    3.865   3.865  12.853   89.96   89.93   89.96    Volume:       192.01
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    909    914    905    901   1364   1215   1222   1816


N (int>3sigma) =      0    573    576    617    491    883    749    745   1131


Mean intensity =    0.0   41.8   40.4   29.4   15.6   37.2   42.1   41.8   41.0


Mean int/sigma =    0.0    8.5    8.3    7.5    4.8    8.1    8.1    8.1    8.2


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.072 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        13    20    53    16   286   273   273   180
 N I>3s    9    15     0     0   211   183   166   101
 <I>    67.5  55.7  -0.2   0.2  39.7  47.2  19.5  29.5
 <I/s>   9.6  10.7  -0.2   0.3  10.1  10.5   5.8   6.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.095     1499
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.098     1565

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864931   3.865301  12.852658  89.9615  89.9337  89.9555
ZERR    1.00   0.000686   0.000707   0.002399   0.0150   0.0148   0.0146
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3574039-  291019      275      265       25   10.6    766325.52    27.81    0.074    0.081
   286648-  111807      255      250       25   10.0    173386.03    12.22    0.119    0.146
   108057-   54566      254      248       25    9.9     81946.59     7.75    0.181    0.236
    54087-   29043      251      249       25   10.0     39485.65     4.92    0.219    0.256
    28717-   13252      230      229       25    9.2     20899.58     3.69    0.219    0.266
    12850-    6041      183      183       25    7.3      8636.49     1.96    0.348    0.495
     5558-    2020      168      167       25    6.7      3690.83     1.13    0.532    0.817
     1775-   -5497      242      241       30    8.0      -106.81    -0.00    0.927    2.515
------------------------------------------------------------------------------------------
  3574039-   -5497     1858     1832      205    8.9    154767.77     8.17    0.101    0.117
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      296      292       25            11.7    370679.33    17.68    0.054    0.062     0.031
1.69-1.27      332      329       25            13.2    213586.25    10.37    0.094    0.096     0.052
1.26-1.07      332      327       25            13.1    146707.60     8.74    0.139    0.203     0.076
1.07-0.96      267      262       25            10.5    104405.58     6.32    0.162    0.152     0.103
0.96-0.89      209      206       25             8.2     54410.66     3.78    0.203    0.265     0.166
0.89-0.83      205      203       25             8.1     63385.48     3.40    0.114    0.127     0.145
0.82-0.77      139      137       25             5.5     24038.36     1.78    0.245    0.234     0.296
0.77-0.73       78       76       30             2.5     30652.26     2.18    0.189    0.176     0.267
------------------------------------------------------------------------------------------------------
 inf-0.73     1858     1832      205             8.9    154767.77     8.17    0.101    0.117     0.067
 inf-0.80     1735     1711      162            10.6    163939.81     8.61    0.100    0.115     0.064
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      292       26       25   96.2     11.7    370679.33    63.68    0.054    0.010
1.69-1.27      329       25       25  100.0     13.2    213586.25    42.46    0.094    0.018
1.26-1.07      327       25       25  100.0     13.1    146707.60    33.73    0.139    0.023
1.07-0.96      262       25       25  100.0     10.5    104405.58    22.57    0.162    0.035
0.96-0.89      206       25       25  100.0      8.2     54410.66    11.76    0.203    0.063
0.89-0.83      203       25       25  100.0      8.1     63385.48     9.71    0.114    0.051
0.82-0.77      137       25       25  100.0      5.5     24038.36     4.33    0.245    0.129
0.77-0.73       76       35       30   85.7      2.5     30652.26     3.90    0.189    0.158
--------------------------------------------------------------------------------------------
 inf-0.73     1832      211      205   97.2      8.9    154767.77    29.91    0.101    0.029
 inf-0.80     1711      163      162   99.4     10.6    163939.81    31.75    0.100    0.023
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:20:23 2017)
ID: 2156; threads 26; handles 891; mem 412748.00 (811488.00)kB; time: 2d 21h 45m 6s

MEMORY INFO: Memory PF:982.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.9,peak PF: 507.8, WS: 226.6, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:20:23 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000026    0.000030    0.000011 )
      -0.061217   -0.141574   -0.029603   (  0.000029    0.000033    0.000012 )
      -0.144765    0.099426   -0.015623   (  0.000028    0.000033    0.000012 )
      3.86872 (    0.00068 )     3.86925 (    0.00071 )    12.88557 (    0.00241 )
     89.93104 (    0.01507 )    89.70881 (    0.01478 )    89.99474 (    0.01463 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:20:23 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000026    0.000030    0.000011 )
      -0.061217   -0.141574   -0.029603   (  0.000029    0.000033    0.000012 )
      -0.144765    0.099426   -0.015623   (  0.000028    0.000033    0.000012 )
   M - matrix:
       0.033680   -0.000026    0.000012   (  0.000010    0.000008    0.000003 )
      -0.000026    0.033674    0.000007   (  0.000008    0.000012    0.000003 )
       0.000012    0.000007    0.003046   (  0.000003    0.000003    0.000001 )
    unit cell:
       3.8687(7)  3.8692(7) 12.886(2)        
      89.931(15) 89.709(15) 89.995(15) 
      V = 192.88(6) 
    unit cell:
       3.8658(2)  3.8658(2) 12.848(2)       
      90.0       90.0       90.0      
      V = 192.01(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_26.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.rpb
PROFFITPEAK info: 208 peaks in the peak location table
UB fit with 71 obs out of 88 (total:88,skipped:0) (80.68%)
   UB - matrix:
       0.095696    0.057264   -0.043604   (  0.000114    0.000167    0.000056 )
      -0.066725   -0.139031   -0.029782   (  0.000103    0.000152    0.000051 )
      -0.140970    0.104325   -0.015736   (  0.000088    0.000129    0.000043 )
   M - matrix:
       0.033482    0.000050    0.000033   (  0.000036    0.000032    0.000011 )
       0.000050    0.033493    0.000002   (  0.000032    0.000054    0.000013 )
       0.000033    0.000002    0.003036   (  0.000011    0.000013    0.000006 )
    unit cell:
       3.876(3)  3.876(3) 12.873(11)       
      90.01(7)  90.19(6)  90.09(6)   
      V = 193.4(3) 
UB fit with 71 obs out of 88 (total:88,skipped:0) (80.68%)
   UB - matrix:
       0.095696    0.057264   -0.043604   (  0.000114    0.000167    0.000056 )
      -0.066725   -0.139031   -0.029782   (  0.000103    0.000152    0.000051 )
      -0.140970    0.104325   -0.015736   (  0.000088    0.000129    0.000043 )
   M - matrix:
       0.033482    0.000050    0.000033   (  0.000036    0.000032    0.000011 )
       0.000050    0.033493    0.000002   (  0.000032    0.000054    0.000013 )
       0.000033    0.000002    0.003036   (  0.000011    0.000013    0.000006 )
    unit cell:
       3.876(3)  3.876(3) 12.873(11)       
      90.01(7)  90.19(6)  90.09(6)   
      V = 193.4(3) 
OTKP changes: 42 1 1 1 
OTKP changes: 42 1 1 1 
OTKP changes: 42 1 1 1 
   UB - matrix:
       0.095356    0.057630   -0.043569   (  0.000157    0.000251    0.000083 )
      -0.067031   -0.138666   -0.029702   (  0.000130    0.000207    0.000069 )
      -0.141056    0.104665   -0.015500   (  0.000107    0.000171    0.000057 )
   M - matrix:
       0.033483    0.000027    0.000023   (  0.000046    0.000043    0.000015 )
       0.000027    0.033504   -0.000015   (  0.000043    0.000074    0.000018 )
       0.000023   -0.000015    0.003021   (  0.000015    0.000018    0.000009 )
UB fit with 81 obs out of 88 (total:88,skipped:0) (92.05%)
    unit cell:
       3.876(4)  3.875(4) 12.906(16)       
      89.92(9)  90.13(9)  90.05(8)   
      V = 193.9(4) 
UB fit with 81 obs out of 88 (total:88,skipped:0) (92.05%)
   UB - matrix:
       0.095356    0.057630   -0.043569   (  0.000157    0.000251    0.000083 )
      -0.067031   -0.138666   -0.029702   (  0.000130    0.000207    0.000069 )
      -0.141056    0.104665   -0.015500   (  0.000107    0.000171    0.000057 )
   M - matrix:
       0.033483    0.000027    0.000023   (  0.000046    0.000043    0.000015 )
       0.000027    0.033504   -0.000015   (  0.000043    0.000074    0.000018 )
       0.000023   -0.000015    0.003021   (  0.000015    0.000018    0.000009 )
    unit cell:
       3.876(4)  3.875(4) 12.906(16)       
      89.92(9)  90.13(9)  90.05(8)   
      V = 193.9(4) 
OTKP changes: 42 1 1 1 
OTKP changes: 42 1 1 1 
OTKP changes: 42 1 1 1 
OTKP changes: 42 1 1 1 
   UB - matrix:
       0.095356    0.057630   -0.043569   (  0.000157    0.000252    0.000083 )
      -0.067032   -0.138668   -0.029703   (  0.000130    0.000207    0.000069 )
      -0.141055    0.104660   -0.015502   (  0.000107    0.000171    0.000057 )
   M - matrix:
       0.033482    0.000028    0.000023   (  0.000046    0.000043    0.000015 )
       0.000028    0.033504   -0.000014   (  0.000043    0.000074    0.000018 )
       0.000023   -0.000014    0.003021   (  0.000015    0.000018    0.000009 )
UB fit with 81 obs out of 88 (total:88,skipped:0) (92.05%)
    unit cell:
       3.876(4)  3.875(4) 12.905(16)       
      89.92(9)  90.13(9)  90.05(8)   
      V = 193.9(4) 
88 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"
Run 4 Omega scan: (-101.000 - -51.000,50 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
HKL list info: 389 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=   -177.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.rpb
34 of 142 peaks identified as outliers and rejected
108 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
108 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4.tabbin file
108 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        11    |    0.885 ( 0.102)   |    0.754 ( 0.064)   |    3.545 ( 0.493)   |
  2.47- 1.85  |        11    |    0.934 ( 0.168)   |    0.753 ( 0.130)   |    3.029 ( 0.691)   |
  1.85- 1.67  |        11    |    0.875 ( 0.141)   |    0.627 ( 0.140)   |    2.822 ( 0.765)   |
  1.67- 1.44  |        11    |    1.097 ( 0.154)   |    0.748 ( 0.122)   |    2.673 ( 1.079)   |
  1.43- 1.34  |        11    |    1.080 ( 0.165)   |    0.658 ( 0.088)   |    2.769 ( 0.997)   |
  1.34- 1.23  |        11    |    1.127 ( 0.175)   |    0.665 ( 0.125)   |    2.550 ( 1.049)   |
  1.22- 1.17  |        11    |    1.004 ( 0.188)   |    0.639 ( 0.071)   |    2.189 ( 0.870)   |
  1.15- 1.06  |        11    |    1.182 ( 0.144)   |    0.619 ( 0.073)   |    2.750 ( 0.990)   |
  1.06- 0.99  |        11    |    1.266 ( 0.105)   |    0.618 ( 0.136)   |    2.155 ( 1.066)   |
  0.99- 0.76  |         9    |    1.305 ( 0.099)   |    0.692 ( 0.154)   |    2.239 ( 0.724)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       108    |    1.071 ( 0.204)   |    0.677 ( 0.126)   |    2.680 ( 0.982)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
   UB - matrix:
       0.095360    0.057894   -0.043627   (  0.000043    0.000064    0.000021 )
      -0.067392   -0.138495   -0.029739   (  0.000036    0.000054    0.000017 )
      -0.141235    0.105111   -0.015315   (  0.000033    0.000049    0.000016 )
   M - matrix:
       0.033582    0.000009    0.000007   (  0.000013    0.000012    0.000004 )
       0.000009    0.033581   -0.000017   (  0.000012    0.000020    0.000005 )
       0.000007   -0.000017    0.003022   (  0.000004    0.000005    0.000002 )
    unit cell:
       3.8706(10)  3.8707(11) 12.902(4)       
      89.90(2)    90.04(2)    90.02(2)  
      V = 193.30(10) 
OTKP changes: 108 1 1 1 
OTKP changes: 108 1 1 1 
OTKP changes: 108 1 1 1 
   No constraint
   UB - matrix:
       0.095336    0.057925   -0.043618   (  0.000042    0.000062    0.000020 )
      -0.067414   -0.138565   -0.029769   (  0.000037    0.000055    0.000018 )
      -0.141206    0.105023   -0.015355   (  0.000030    0.000045    0.000015 )
   M - matrix:
       0.033573    0.000034    0.000017   (  0.000013    0.000011    0.000004 )
       0.000034    0.033585   -0.000014   (  0.000011    0.000019    0.000004 )
       0.000017   -0.000014    0.003024   (  0.000004    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095336    0.057925   -0.043618   (  0.000042    0.000062    0.000020 )
      -0.067414   -0.138565   -0.029769   (  0.000037    0.000055    0.000018 )
      -0.141206    0.105023   -0.015355   (  0.000030    0.000045    0.000015 )
   M - matrix:
       0.033589    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033589    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
    unit cell:
       3.8711(10)  3.8704(10) 12.898(4)       
      89.92(2)    90.09(2)    90.06(2)  
      V = 193.24(9) 
    unit cell:
       3.8727(4)  3.8727(4) 12.885(3)       
      90.0       90.0       90.0      
      V = 193.24(5) 

*** 3D peak analysis started - run 4 (2nd cycle) ***
Run 4 Omega scan: (-101.000 - -51.000,50 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
HKL list info: 386 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095336    0.057925   -0.043618   (  0.000042    0.000062    0.000020 )
      -0.067414   -0.138565   -0.029769   (  0.000037    0.000055    0.000018 )
      -0.141206    0.105023   -0.015355   (  0.000030    0.000045    0.000015 )
   M - matrix:
       0.033573    0.000034    0.000017   (  0.000013    0.000011    0.000004 )
       0.000034    0.033585   -0.000014   (  0.000011    0.000019    0.000004 )
       0.000017   -0.000014    0.003024   (  0.000004    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095336    0.057925   -0.043618   (  0.000042    0.000062    0.000020 )
      -0.067414   -0.138565   -0.029769   (  0.000037    0.000055    0.000018 )
      -0.141206    0.105023   -0.015355   (  0.000030    0.000045    0.000015 )
   M - matrix:
       0.033589    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033589    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
    unit cell:
       3.8711(10)  3.8704(10) 12.898(4)       
      89.92(2)    90.09(2)    90.06(2)  
      V = 193.24(9) 
    unit cell:
       3.8727(4)  3.8727(4) 12.885(3)       
      90.0       90.0       90.0      
      V = 193.24(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095336    0.057925   -0.043618   (  0.000042    0.000062    0.000020 )
      -0.067414   -0.138565   -0.029769   (  0.000037    0.000055    0.000018 )
      -0.141206    0.105023   -0.015355   (  0.000030    0.000045    0.000015 )
   M - matrix:
       0.033573    0.000034    0.000017   (  0.000013    0.000011    0.000004 )
       0.000034    0.033585   -0.000014   (  0.000011    0.000019    0.000004 )
       0.000017   -0.000014    0.003024   (  0.000004    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095336    0.057925   -0.043618   (  0.000042    0.000062    0.000020 )
      -0.067414   -0.138565   -0.029769   (  0.000037    0.000055    0.000018 )
      -0.141206    0.105023   -0.015355   (  0.000030    0.000045    0.000015 )
   M - matrix:
       0.033589    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033589    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
    unit cell:
       3.8711(10)  3.8704(10) 12.898(4)       
      89.92(2)    90.09(2)    90.06(2)  
      V = 193.24(9) 
    unit cell:
       3.8727(4)  3.8727(4) 12.885(3)       
      90.0       90.0       90.0      
      V = 193.24(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=   -177.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.rpb
38 of 145 peaks identified as outliers and rejected
107 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
107 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4.tabbin file
107 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.30  |        11    |    0.888 ( 0.098)   |    0.743 ( 0.067)   |    3.391 ( 0.737)   |
  2.14- 1.85  |        11    |    0.939 ( 0.165)   |    0.725 ( 0.112)   |    2.839 ( 0.828)   |
  1.85- 1.67  |        11    |    0.904 ( 0.172)   |    0.642 ( 0.135)   |    2.622 ( 1.053)   |
  1.66- 1.43  |        11    |    1.093 ( 0.110)   |    0.727 ( 0.106)   |    2.502 ( 0.963)   |
  1.43- 1.34  |        11    |    1.100 ( 0.145)   |    0.673 ( 0.100)   |    2.484 ( 0.991)   |
  1.33- 1.22  |        11    |    1.089 ( 0.165)   |    0.650 ( 0.116)   |    2.692 ( 1.001)   |
  1.20- 1.17  |        11    |    1.030 ( 0.172)   |    0.642 ( 0.082)   |    2.280 ( 0.935)   |
  1.15- 1.10  |        11    |    1.187 ( 0.130)   |    0.606 ( 0.074)   |    2.807 ( 0.922)   |
  1.07- 0.99  |        11    |    1.175 ( 0.181)   |    0.613 ( 0.120)   |    2.053 ( 0.982)   |
  0.99- 0.80  |         8    |    1.276 ( 0.097)   |    0.698 ( 0.149)   |    2.349 ( 0.715)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       107    |    1.062 ( 0.190)   |    0.671 ( 0.117)   |    2.609 ( 0.989)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-13.1  |        67    |    1.219 ( 0.421)   |    0.816 ( 0.084)   |    3.552 ( 0.862)   |
 13.1-18.4  |        67    |    1.419 ( 0.594)   |    0.816 ( 0.101)   |    3.445 ( 0.985)   |
 18.5-23.2  |        67    |    1.332 ( 0.583)   |    0.766 ( 0.103)   |    3.202 ( 0.997)   |
 23.2-26.1  |        67    |    1.329 ( 0.533)   |    0.735 ( 0.105)   |    3.166 ( 1.019)   |
 26.1-29.3  |        67    |    1.336 ( 0.521)   |    0.694 ( 0.113)   |    3.037 ( 1.098)   |
 29.3-32.5  |        67    |    1.409 ( 0.566)   |    0.674 ( 0.102)   |    2.847 ( 0.991)   |
 32.6-35.2  |        67    |    1.314 ( 0.629)   |    0.633 ( 0.108)   |    3.184 ( 1.108)   |
 35.3-38.4  |        67    |    1.322 ( 0.531)   |    0.639 ( 0.119)   |    2.439 ( 1.165)   |
 38.5-42.2  |        67    |    1.412 ( 0.583)   |    0.621 ( 0.118)   |    2.894 ( 1.018)   |
 42.2-49.7  |        70    |    1.314 ( 0.487)   |    0.555 ( 0.110)   |    2.577 ( 0.862)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |       673    |    1.340 ( 0.551)   |    0.694 ( 0.135)   |    3.032 ( 1.068)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0022 b=0.96
 e2 dimension: a=-0.0121 b=1.39
 e3 dimension: a=-0.0070 b=1.28

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3887 lp-corr:      3833
Maximum peak integral for reflections I/sig<=    100 - raw:    452276 lp-corr:    183570
Maximum peak integral for reflections I/sig<=  10000 - raw:   1742421 lp-corr:    360202
PROFFITPEAK - Finished at Mon May 08 20:20:34 2017
PROFFITMAIN - Started at Mon May 08 20:20:34 2017
OTKP changes: 670 2 4 4 
OTKP changes: 670 2 4 4 
OTKP changes: 670 2 4 4 
   No constraint
   UB - matrix:
       0.095118    0.057435   -0.043749   (  0.000025    0.000029    0.000011 )
      -0.067416   -0.138708   -0.029736   (  0.000026    0.000029    0.000011 )
      -0.141394    0.104922   -0.015313   (  0.000024    0.000028    0.000010 )
   M - matrix:
       0.033585   -0.000021    0.000009   (  0.000009    0.000007    0.000002 )
      -0.000021    0.033547    0.000005   (  0.000007    0.000011    0.000003 )
       0.000009    0.000005    0.003033   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095118    0.057435   -0.043749   (  0.000025    0.000029    0.000011 )
      -0.067416   -0.138708   -0.029736   (  0.000026    0.000029    0.000011 )
      -0.141394    0.104922   -0.015313   (  0.000024    0.000028    0.000010 )
   M - matrix:
       0.033567    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033567    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 672 obs out of 673 (total:673,skipped:0) (99.85%)
    unit cell:
       3.8704(6)  3.8726(6) 12.880(2)        
      90.030(14) 90.048(13) 89.964(13) 
      V = 193.05(5) 
    unit cell:
       3.87182(17)  3.87182(17) 12.8780(14)       
      90.0         90.0         90.0        
      V = 193.05(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed

*** 3D integration started - run 4 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=   -177.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
UB fit with 107 obs out of 107 (total:107,skipped:0) (100.00%)
   UB - matrix:
       0.095369    0.057876   -0.043692   (  0.000040    0.000060    0.000020 )
      -0.067456   -0.138414   -0.029737   (  0.000031    0.000046    0.000015 )
      -0.141266    0.105044   -0.015339   (  0.000030    0.000044    0.000014 )
   M - matrix:
       0.033602    0.000017    0.000006   (  0.000012    0.000011    0.000004 )
       0.000017    0.033542   -0.000024   (  0.000011    0.000017    0.000004 )
       0.000006   -0.000024    0.003029   (  0.000004    0.000004    0.000002 )
    unit cell:
       3.8694(9)  3.8729(9) 12.889(4)       
      89.86(2)   90.03(2)   90.03(2)  
      V = 193.15(9) 
OTKP changes: 107 1 1 1 
OTKP changes: 107 1 1 1 
OTKP changes: 107 1 1 1 
   No constraint
   UB - matrix:
       0.095231    0.057958   -0.043576   (  0.000036    0.000053    0.000017 )
      -0.067405   -0.138282   -0.029697   (  0.000031    0.000046    0.000015 )
      -0.141088    0.104891   -0.015341   (  0.000031    0.000046    0.000015 )
   M - matrix:
       0.033518    0.000041    0.000016   (  0.000012    0.000010    0.000003 )
       0.000041    0.033483   -0.000028   (  0.000010    0.000017    0.000004 )
       0.000016   -0.000028    0.003016   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095231    0.057958   -0.043576   (  0.000036    0.000053    0.000017 )
      -0.067405   -0.138282   -0.029697   (  0.000031    0.000046    0.000015 )
      -0.141088    0.104891   -0.015341   (  0.000031    0.000046    0.000015 )
   M - matrix:
       0.033528    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033528    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003029   (  0.000000    0.000000    0.000001 )
UB fit with 107 obs out of 107 (total:107,skipped:0) (100.00%)
    unit cell:
       3.8743(9)  3.8763(9) 12.916(3)        
      89.84(2)   90.09(2)   90.071(19) 
      V = 193.96(8) 
    unit cell:
       3.8775(4)  3.8775(4) 12.901(3)       
      90.0       90.0       90.0      
      V = 193.96(5) 
Run 4 Omega scan: (-101.000 - -51.000,50 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
HKL list info: 441 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095231    0.057958   -0.043576   (  0.000036    0.000053    0.000017 )
      -0.067405   -0.138282   -0.029697   (  0.000031    0.000046    0.000015 )
      -0.141088    0.104891   -0.015341   (  0.000031    0.000046    0.000015 )
   M - matrix:
       0.033518    0.000041    0.000016   (  0.000012    0.000010    0.000003 )
       0.000041    0.033483   -0.000028   (  0.000010    0.000017    0.000004 )
       0.000016   -0.000028    0.003016   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095231    0.057958   -0.043576   (  0.000036    0.000053    0.000017 )
      -0.067405   -0.138282   -0.029697   (  0.000031    0.000046    0.000015 )
      -0.141088    0.104891   -0.015341   (  0.000031    0.000046    0.000015 )
   M - matrix:
       0.033528    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033528    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003029   (  0.000000    0.000000    0.000001 )
UB fit with 107 obs out of 107 (total:107,skipped:0) (100.00%)
    unit cell:
       3.8743(9)  3.8763(9) 12.916(3)        
      89.84(2)   90.09(2)   90.071(19) 
      V = 193.96(8) 
    unit cell:
       3.8775(4)  3.8775(4) 12.901(3)       
      90.0       90.0       90.0      
      V = 193.96(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095231    0.057958   -0.043576   (  0.000036    0.000053    0.000017 )
      -0.067405   -0.138282   -0.029697   (  0.000031    0.000046    0.000015 )
      -0.141088    0.104891   -0.015341   (  0.000031    0.000046    0.000015 )
   M - matrix:
       0.033518    0.000041    0.000016   (  0.000012    0.000010    0.000003 )
       0.000041    0.033483   -0.000028   (  0.000010    0.000017    0.000004 )
       0.000016   -0.000028    0.003016   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095231    0.057958   -0.043576   (  0.000036    0.000053    0.000017 )
      -0.067405   -0.138282   -0.029697   (  0.000031    0.000046    0.000015 )
      -0.141088    0.104891   -0.015341   (  0.000031    0.000046    0.000015 )
   M - matrix:
       0.033528    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033528    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003029   (  0.000000    0.000000    0.000001 )
UB fit with 107 obs out of 107 (total:107,skipped:0) (100.00%)
    unit cell:
       3.8743(9)  3.8763(9) 12.916(3)        
      89.84(2)   90.09(2)   90.071(19) 
      V = 193.96(8) 
    unit cell:
       3.8775(4)  3.8775(4) 12.901(3)       
      90.0       90.0       90.0      
      V = 193.96(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 4) *******
   No constraint
   UB - matrix:
       0.183080    0.000230    0.000089   (  0.000031    0.000046    0.000015 )
      -0.000006    0.182984   -0.000149   (  0.000018    0.000027    0.000009 )
      -0.000002   -0.000017    0.054919   (  0.000043    0.000064    0.000021 )
   M - matrix:
       0.033518    0.000041    0.000016   (  0.000011    0.000009    0.000004 )
       0.000041    0.033483   -0.000028   (  0.000009    0.000010    0.000004 )
       0.000016   -0.000028    0.003016   (  0.000004    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.183080    0.000230    0.000089   (  0.000031    0.000046    0.000015 )
      -0.000006    0.182984   -0.000149   (  0.000018    0.000027    0.000009 )
      -0.000002   -0.000017    0.054919   (  0.000043    0.000064    0.000021 )
   M - matrix:
       0.033528    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033528    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003029   (  0.000000    0.000000    0.000001 )
UB fit with 107 obs out of 107 (total:107,skipped:0) (100.00%)
    unit cell:
       3.8743(6)  3.8763(6) 12.915(5)        
      89.84(2)   90.09(2)   90.070(15) 
      V = 193.96(9) 
    unit cell:
       3.8774(4)  3.8774(4) 12.901(3)       
      90.0       90.0       90.0      
      V = 193.96(5) 
*** End best per run unit cell (run 4) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=   -177.94 ph=    -30.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095223    0.057535   -0.043817   (  0.000026    0.000029    0.000011 )
      -0.067488   -0.138947   -0.029799   (  0.000027    0.000031    0.000012 )
      -0.141604    0.105097   -0.015325   (  0.000027    0.000031    0.000011 )
   M - matrix:
       0.033674   -0.000026    0.000009   (  0.000010    0.000007    0.000003 )
      -0.000026    0.033662    0.000009   (  0.000007    0.000011    0.000003 )
       0.000009    0.000009    0.003043   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095223    0.057535   -0.043817   (  0.000026    0.000029    0.000011 )
      -0.067488   -0.138947   -0.029799   (  0.000027    0.000031    0.000012 )
      -0.141604    0.105097   -0.015325   (  0.000027    0.000031    0.000011 )
   M - matrix:
       0.033659    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033659    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000001 )
UB fit with 672 obs out of 673 (total:673,skipped:0) (99.85%)
    unit cell:
       3.8653(6)  3.8660(7) 12.859(2)        
      90.050(14) 90.050(14) 89.955(14) 
      V = 192.15(6) 
    unit cell:
       3.8664(2)  3.8664(2) 12.854(2)       
      90.0       90.0       90.0      
      V = 192.15(4) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
2001 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:20:37 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -51.000,50 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2072.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=294 max=3000
PROFFIT INFO: Inet: min=-8738.8379 max=4926350.5000
PROFFIT INFO: sig(Inet): min=499.3872 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      159     373     522     630     715     962    1328    1675    1897    1985    2000
Percent      8.0    18.6    26.1    31.5    35.8    48.1    66.4    83.8    94.8    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1997     99.80 (completely separated)
 10- 20            4      0.20
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2001    100.00%
Overall                   0.23% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    451530           200       1081370.76          72.21     100.00
    446804-    208705           200        298997.91          36.57     100.00
    205427-    109902           200        142538.19          23.35     100.00
    109852-     64070           200         84892.57          16.15     100.00
     63398-     36573           200         48809.72          10.37     100.00
     36467-     21205           200         28435.22           7.49      97.00
     21130-     10106           200         15317.69           4.40      64.50
     10099-      4855           200          7259.50           2.21      21.00
      4842-       767           200          2762.03           0.84       2.50
       753-     -8739           200         -1741.64          -0.44       0.00
------------------------------------------------------------------------------------
   4926351-     -8739          2000        170864.19          17.32      68.50
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           200        565891.46          47.47       85.00
      1.87-      1.60           200        213047.22          25.08       85.00
      1.60-      1.34           200        276611.16          24.57       85.50
      1.34-      1.20           200        116288.45          15.57       70.50
      1.20-      1.10           200        195413.67          22.06       85.00
      1.10-      1.02           200        120741.81          14.53       84.00
      1.02-      0.93           200         70960.96           8.11       57.50
      0.93-      0.86           200         56195.15           6.71       53.00
      0.86-      0.82           200         69580.06           6.33       49.50
      0.81-      0.72           200         23912.00           2.73       30.00
------------------------------------------------------------------------------------
      6.41-      0.72          2000        170864.19          17.32       68.50
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:20:37 2017
Sorting 2000 observations
113 unique observations with >     7.00 F2/sig(F2)
2000 observations in 4 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      48     365
Total number of frames 365
Maximum number of 113 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
2000 observations in 4 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      12      95
Total number of frames 95
Number of detector regions 16
Observations within the detector region: min=52 (region #14), max=210 (region #4), average=125.0
1101 observations >     7.00 F2/sig(F2)
1101 observations in 4 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      12      95
Total number of frames 95
Observations within the detector region: min=30 (region #14), max=121 (region #9), average=68.8
Removing 'redundancy=1' reflections
Average redundancy: 8.5 (Out of 1101 removed 14 = 1087, unique = 128)
1087 observations in 4 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      12      95
Total number of frames 95
Observations within the detector region: min=30 (region #14), max=120 (region #9), average=67.9
128 unique data precomputed (should be 128)
128 unique data with 1087 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 8.5 (Out of 1087 removed 0 = 1087, unique = 128)
128 unique data precomputed (should be 128)
128 unique data with 1087 observations
RMS deviation of equivalent data = 0.22235
Rint = 0.15477
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14821,  wR=   0.22410
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13956,  wR=   0.21473,  Acormin=0.766,  Acormax=1.289, Acor_av=0.899
 F test:    Probability=0.962, F=     1.122
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12830,  wR=   0.20586,  Acormin=0.676,  Acormax=1.369, Acor_av=0.907
 F test:    Probability=0.994, F=     1.180
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.12743,  wR=   0.20360,  Acormin=0.543,  Acormax=1.474, Acor_av=0.773
 F test:    Probability=0.543, F=     1.007
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.11554,  wR=   0.19467,  Acormin=0.499,  Acormax=1.559, Acor_av=0.778
 F test:    Probability=0.999, F=     1.221
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12067,  wR=   0.19977,  Acormin=0.360,  Acormax=1.384, Acor_av=0.697
 F test:    Probability=0.947, F=     1.111
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.11990,  wR=   0.18705,  Acormin=0.370,  Acormax=1.603, Acor_av=0.701
 F test:    Probability=0.961, F=     1.122
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.10588,  wR=   0.17681,  Acormin=0.391,  Acormax=1.645, Acor_av=0.712
 F test:    Probability=1.000, F=     1.434
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.10815,  wR=   0.17881,  Acormin=0.350,  Acormax=1.483, Acor_av=0.663
 F test:    Probability=1.000, F=     1.364
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.10616,  wR=   0.17385,  Acormin=0.248,  Acormax=1.599, Acor_av=0.496
 F test:    Probability=1.000, F=     1.399
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10559,  wR=   0.16954,  Acormin=0.348,  Acormax=1.615, Acor_av=0.682
 F test:    Probability=1.000, F=     1.420
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.10508,  wR=   0.16926,  Acormin=0.327,  Acormax=1.459, Acor_av=0.641
 F test:    Probability=1.000, F=     1.429
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.08992,  wR=   0.15784,  Acormin=0.260,  Acormax=0.873, Acor_av=0.440
 F test:    Probability=1.000, F=     1.937
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08562,  wR=   0.15098,  Acormin=0.253,  Acormax=0.913, Acor_av=0.460
 F test:    Probability=1.000, F=     2.110
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08410,  wR=   0.14586,  Acormin=0.256,  Acormax=1.033, Acor_av=0.475
 F test:    Probability=1.000, F=     2.150

Final absorption model (ne=2, no=1):
   Rint=   0.12830, Acormin=0.676, Acormax=1.369, Acor_av=0.907

Combined refinement in use
Rint:    0.16505
There are 95 active scales (one needs to be fixed)
Refinement control: frame scale #68 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00607
Absorption correction model - max even order: 2, max odd order: 1 (8 parameters)
Refinement control: 126 pars with 8001 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22235
Using Levenberg-Marquardt:    0.00010
New wR=   0.14507
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15477 with corrections    0.09792
Rint for all data:        0.16505 with corrections    0.10979
4 observations identified as outliers and rejected
Cycle 2
wR=   0.13489
Using Levenberg-Marquardt:    0.00001
New wR=   0.13418
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14979 with corrections    0.09292
Rint for all data:        0.16505 with corrections    0.10923
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13418
Using Levenberg-Marquardt:    0.00000
New wR=   0.13255
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14979 with corrections    0.09181
Rint for all data:        0.16505 with corrections    0.10830
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13255
Using Levenberg-Marquardt:    0.00000
New wR=   0.13294
Using Levenberg-Marquardt:    0.00000
New wR=   0.13294
Using Levenberg-Marquardt:    0.00001
New wR=   0.13294
Using Levenberg-Marquardt:    0.00010
New wR=   0.13294
Using Levenberg-Marquardt:    0.00100
New wR=   0.13293
Using Levenberg-Marquardt:    0.01000
New wR=   0.13284
Using Levenberg-Marquardt:    0.10000
New wR=   0.13265
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14979 with corrections    0.09212
Rint for all data:        0.16505 with corrections    0.10862
Final wR=   0.13265
Final frame scales: Min=  0.6787 Max=  1.6398
Final detector scales: Min=  0.8955 Max=  1.0522
Final absorption correction factors: Amin=  0.5886 Amax=  1.4488
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-13062.3984 max=3891383.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=416.4694 max=27158.3066

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/4 frame:2/111
2000 reflections read from tmp file
340 reflections are rejected (308 as outliers, 32 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     24     27     14     28     46     37     14      6     49

Initial Chi^2=   1.81167
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.95398
Current error model SIG(F2)^2 = 237.11*I_RAW +  53.36*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98898
Current error model SIG(F2)^2 = 207.37*I_RAW +  72.46*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99817
Current error model SIG(F2)^2 = 201.21*I_RAW +  76.58*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99967
Current error model SIG(F2)^2 = 200.11*I_RAW +  77.39*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99994
Current error model SIG(F2)^2 = 199.91*I_RAW +  77.54*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99994
Final error model SIG(F2)^2 = 199.91*I_RAW +  77.54*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3891384-    424787           200       1006032.71          33.60     100.00
    424132-    194553           200        290019.78          17.15     100.00
    194541-    107588           200        136683.63          11.40     100.00
    107413-     59957           200         82884.93           8.14     100.00
     59924-     35897           200         47547.70           5.82      99.50
     35612-     21463           200         28083.82           4.43      86.00
     21449-     10204           200         15418.95           3.02      39.50
     10202-      4716           200          7227.91           1.91       6.50
      4703-       743           200          2791.77           0.99       0.50
       715-    -13062           200         -1881.61          -0.51       0.00
------------------------------------------------------------------------------------
   3891384-    -13062          2000        161480.96           8.59      63.20
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           200        520497.55          22.42       85.00
      1.87-      1.60           200        204506.45          12.15       75.50
      1.60-      1.34           200        264632.39          11.99       82.00
      1.34-      1.20           200        109916.52           7.72       66.00
      1.20-      1.10           200        185105.62          10.81       81.00
      1.10-      1.02           200        117170.23           7.35       75.50
      1.02-      0.93           200         70605.81           4.40       52.00
      0.93-      0.86           200         53774.43           3.68       50.50
      0.86-      0.82           200         65220.12           3.56       40.50
      0.81-      0.72           200         23380.46           1.86       24.00
------------------------------------------------------------------------------------
      6.41-      0.72          2000        161480.96           8.59       63.20
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           200        520497.55          22.42       85.00
      6.41-      1.60           400        362502.00          17.29       80.25
      6.41-      1.34           600        329878.80          15.52       80.83
      6.41-      1.20           800        274888.23          13.57       77.13
      6.41-      1.10          1000        256931.71          13.02       77.90
      6.41-      1.02          1200        233638.13          12.07       77.50
      6.41-      0.93          1400        210347.80          10.98       73.86
      6.41-      0.86          1600        190776.13          10.07       70.94
      6.41-      0.82          1800        176825.46           9.34       67.56
      6.41-      0.72          2000        161480.96           8.59       63.20
------------------------------------------------------------------------------------
      6.41-      0.72          2000        161480.96           8.59       63.20
 
Scale applied to data: s=0.257 (maximum obs:3891383.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.109; Rsigma      0.064:  data 2000  -> merged 277
With outlier rejection...
Rint      0.094; Rsigma      0.064:  data 1965  -> merged 277
Rejected total: 35, method kkm 30, method Blessing 5

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.854), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.726055, 6.426921


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.92 -    1.87       20       21    10.90    95.24      218
   1.85 -    1.44       21       21    13.81   100.00      290
   1.43 -    1.24       21       21    10.76   100.00      226
   1.23 -    1.14       21       21    10.19   100.00      214
   1.12 -    1.04       21       21     8.95   100.00      188
   1.04 -    0.96       21       21     6.86   100.00      144
   0.96 -    0.92       21       21     6.33   100.00      133
   0.92 -    0.88       21       21     6.24   100.00      131
   0.88 -    0.85       21       21     6.05   100.00      127
   0.84 -    0.80       29       29     5.62   100.00      163
 ---------------------------------------------------------------
  12.92 -    0.80      217      218     8.45    99.54     1834
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:20:38 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865306   3.865983  12.858620  90.0504  90.0501  89.9553 

    1965 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.51


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    978    987    979    980   1472   1319   1317   1965


N (int>3sigma) =      0    621    627    676    548    962    814    821   1237


Mean intensity =    0.0   40.8   39.9   29.3   15.6   36.7   42.2   42.5   41.1


Mean int/sigma =    0.0    8.7    8.6    7.8    5.0    8.4    8.5    8.5    8.5

Lattice type: P chosen          Volume:       192.15

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.866   12.859   89.95   89.95   89.96 

Niggli form:     a.a =    14.941      b.b =    14.946      c.c =   165.344
                 b.c =     0.044      a.c =     0.043      a.b =     0.012 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.063    TETRAGONAL P-lattice R(int) = 0.094 [  1688] Vol =    192.1
Cell:    3.865   3.866  12.859   89.95   89.95   89.96    Volume:       192.15
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.066  ORTHORHOMBIC C-lattice R(int) = 0.094 [  1645] Vol =    384.3
Cell:    5.469   5.465  12.859   90.00   89.93   89.99    Volume:       384.30
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.063  ORTHORHOMBIC P-lattice R(int) = 0.091 [  1630] Vol =    192.1
Cell:    3.865   3.866  12.859   89.95   89.95   89.96    Volume:       192.15
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.005    MONOCLINIC C-lattice R(int) = 0.091 [  1435] Vol =    192.1
Cell:    5.469   5.465  12.859   90.00   90.07   90.01    Volume:       384.30
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.024    MONOCLINIC C-lattice R(int) = 0.091 [  1435] Vol =    192.1
Cell:    5.469   5.465  12.859   90.00   90.07   89.99    Volume:       384.30
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.045    MONOCLINIC P-lattice R(int) = 0.088 [  1426] Vol =    192.1
Cell:    3.865   3.866  12.859   90.05   90.05   89.96    Volume:       192.15
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.062    MONOCLINIC P-lattice R(int) = 0.088 [  1463] Vol =    192.1
Cell:    3.865  12.859   3.866   89.95   90.04   90.05    Volume:       192.15
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.045    MONOCLINIC P-lattice R(int) = 0.087 [  1424] Vol =    192.1
Cell:    3.866   3.865  12.859   90.05   90.05   89.96    Volume:       192.15
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.082 [  1080] Vol =    192.1
Cell:    3.865   3.866  12.859   89.95   89.95   89.96    Volume:       192.15
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    978    987    979    980   1472   1317   1319   1965


N (int>3sigma) =      0    621    627    676    548    962    821    814   1237


Mean intensity =    0.0   40.8   39.9   29.3   15.6   36.7   42.5   42.2   41.1


Mean int/sigma =    0.0    8.7    8.6    7.8    5.0    8.4    8.5    8.5    8.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.093 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        14    21    55    17   316   300   300   199
 N I>3s   10    16     0     0   235   200   185   114
 <I>    65.4  54.4  -0.2   0.2  39.8  47.2  18.9  29.1
 <I/s>  10.4  11.0  -0.1   0.2  10.6  11.0   6.0   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.094     1644
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.095     1712

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865306   3.865983  12.858620  89.9496  89.9499  89.9553
ZERR    1.00   0.000650   0.000669   0.002298   0.0143   0.0141   0.0138
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3668918-  321384      274      262       27    9.7    838871.39    30.14    0.066    0.076
   304005-  124131      226      221       27    8.2    206934.73    13.84    0.131    0.153
   122639-   78743      236      232       27    8.6    102877.46     9.44    0.123    0.148
    76726-   44236      195      188       27    7.0     56985.39     6.58    0.170    0.200
    44229-   27404      200      196       27    7.3     34677.08     4.61    0.229    0.258
    27277-   17106      180      180       27    6.7     22388.65     3.79    0.238    0.289
    16167-    8643      166      165       27    6.1     11308.70     2.44    0.297    0.376
     8249-    4226      171      169       27    6.3      5804.02     1.60    0.386    0.549
     3912-    1351      149      149       27    5.5      2342.09     0.66    0.730    1.069
     1097-   -7653      203      203       34    6.0      -530.08    -0.14    0.958    3.027
------------------------------------------------------------------------------------------
  3668918-   -7653     2000     1965      277    7.1    159802.82     8.51    0.094    0.115
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      317      313       27            11.6    390447.42    18.56    0.053    0.061     0.030
1.69-1.29      340      337       27            12.5    230803.10    11.14    0.091    0.099     0.049
1.29-1.15      275      274       27            10.1    119361.68     8.10    0.133    0.170     0.081
1.14-1.03      255      245       27             9.1    169780.99     9.29    0.125    0.158     0.076
1.02-0.94      178      173       27             6.4     57981.33     4.18    0.150    0.131     0.145
0.94-0.89      180      174       27             6.4     59391.12     4.21    0.180    0.211     0.157
0.89-0.84      163      162       27             6.0     66273.89     3.55    0.118    0.107     0.137
0.84-0.80      154      153       27             5.7     31554.95     2.13    0.217    0.259     0.235
0.80-0.77       78       75       27             2.8     21334.93     1.92    0.235    0.245     0.318
0.76-0.73       60       59       34             1.7     37138.91     2.60    0.154    0.156     0.236
------------------------------------------------------------------------------------------------------
 inf-0.73     2000     1965      277             7.1    159802.82     8.51    0.094    0.115     0.064
 inf-0.80     1866     1834      217             8.5    169444.95     8.96    0.093    0.113     0.061
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      313       28       27   96.4     11.6    390447.42    66.98    0.053    0.010
1.69-1.29      337       27       27  100.0     12.5    230803.10    39.05    0.091    0.016
1.29-1.15      274       27       27  100.0     10.1    119361.68    26.29    0.133    0.027
1.14-1.03      245       27       27  100.0      9.1    169780.99    28.94    0.125    0.027
1.02-0.94      173       27       27  100.0      6.4     57981.33    10.60    0.150    0.051
0.94-0.89      174       27       27  100.0      6.4     59391.12    10.81    0.180    0.065
0.89-0.84      162       27       27  100.0      6.0     66273.89     8.32    0.118    0.049
0.84-0.80      153       27       27  100.0      5.7     31554.95     5.06    0.217    0.104
0.80-0.77       75       27       27  100.0      2.8     21334.93     3.46    0.235    0.183
0.76-0.73       59       49       34   69.4      1.7     37138.91     3.75    0.154    0.153
--------------------------------------------------------------------------------------------
 inf-0.73     1965      293      277   94.5      7.1    159802.82    27.86    0.094    0.031
 inf-0.80     1834      218      217   99.5      8.5    169444.95    29.61    0.093    0.026
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095223    0.057535   -0.043817   (  0.000026    0.000029    0.000011 )
      -0.067488   -0.138947   -0.029799   (  0.000027    0.000031    0.000012 )
      -0.141604    0.105097   -0.015325   (  0.000027    0.000031    0.000011 )
   M - matrix:
       0.033674   -0.000026    0.000009   (  0.000010    0.000007    0.000003 )
      -0.000026    0.033662    0.000009   (  0.000007    0.000011    0.000003 )
       0.000009    0.000009    0.003043   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095223    0.057535   -0.043817   (  0.000026    0.000029    0.000011 )
      -0.067488   -0.138947   -0.029799   (  0.000027    0.000031    0.000012 )
      -0.141604    0.105097   -0.015325   (  0.000027    0.000031    0.000011 )
   M - matrix:
       0.033659    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033659    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8653(6)  3.8660(7) 12.859(2)        
      90.050(14) 90.050(14) 89.955(14) 
      V = 192.15(6) 
    unit cell:
       3.8664(2)  3.8664(2) 12.854(2)       
      90.0       90.0       90.0      
      V = 192.15(4) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -51.000,50 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-421.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2072.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=294 max=3000
PROFFIT INFO: Inet: min=-8738.8379 max=4926350.5000
PROFFIT INFO: sig(Inet): min=499.3872 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.42 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      318     746    1044    1260    1430    1924    2656    3350    3794    3970    4000
Percent      8.0    18.6    26.1    31.5    35.8    48.1    66.4    83.8    94.8    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1997     99.80 (completely separated)
 10- 20            4      0.20
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2001    100.00%
Overall                   0.23% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    451530           200       1081370.76          72.21     100.00
    446804-    208705           200        298997.91          36.57     100.00
    205427-    109902           200        142538.19          23.35     100.00
    109852-     64070           200         84892.57          16.15     100.00
     63398-     36573           200         48809.72          10.37     100.00
     36467-     21205           200         28435.22           7.49      97.00
     21130-     10106           200         15317.69           4.40      64.50
     10099-      4855           200          7259.50           2.21      21.00
      4842-       767           200          2762.03           0.84       2.50
       753-     -8739           200         -1741.64          -0.44       0.00
------------------------------------------------------------------------------------
   4926351-     -8739          2000        170864.19          17.32      68.50
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           200        565891.46          47.47       85.00
      1.87-      1.60           200        213047.22          25.08       85.00
      1.60-      1.34           200        276611.16          24.57       85.50
      1.34-      1.20           200        116288.45          15.57       70.50
      1.20-      1.10           200        195413.67          22.06       85.00
      1.10-      1.02           200        120741.81          14.53       84.00
      1.02-      0.93           200         70960.96           8.11       57.50
      0.93-      0.86           200         56195.15           6.71       53.00
      0.86-      0.82           200         69580.06           6.33       49.50
      0.81-      0.72           200         23912.00           2.73       30.00
------------------------------------------------------------------------------------
      6.41-      0.72          2000        170864.19          17.32       68.50
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:20:39 2017
Sorting 2000 observations
88 unique observations with >     7.00 F2/sig(F2)
2000 observations in 4 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      48     365
Total number of frames 365
Maximum number of 88 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2000 observations in 4 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0       9      76
Total number of frames 76
Number of detector regions 16
Observations within the detector region: min=52 (region #14), max=210 (region #4), average=125.0
1101 observations >     7.00 F2/sig(F2)
1101 observations in 4 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0       9      76
Total number of frames 76
Observations within the detector region: min=30 (region #14), max=121 (region #9), average=68.8
Removing 'redundancy=1' reflections
Average redundancy: 10.9 (Out of 1101 removed 9 = 1092, unique = 100)
1092 observations in 4 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0       9      76
Total number of frames 76
Observations within the detector region: min=30 (region #14), max=120 (region #9), average=68.3
100 unique data precomputed (should be 100)
100 unique data with 1092 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 10.9 (Out of 1092 removed 0 = 1092, unique = 100)
100 unique data precomputed (should be 100)
100 unique data with 1092 observations
RMS deviation of equivalent data = 0.22771
Rint = 0.15465
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14896,  wR=   0.22504
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14067,  wR=   0.21619,  Acormin=0.764,  Acormax=1.292, Acor_av=0.898
 F test:    Probability=0.957, F=     1.116
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.12939,  wR=   0.20769,  Acormin=0.675,  Acormax=1.372, Acor_av=0.905
 F test:    Probability=0.995, F=     1.178
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.12928,  wR=   0.20509,  Acormin=0.540,  Acormax=1.490, Acor_av=0.771
 F test:    Probability=0.000, F=     0.996
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.11747,  wR=   0.19646,  Acormin=0.496,  Acormax=1.576, Acor_av=0.775
 F test:    Probability=0.998, F=     1.202
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12284,  wR=   0.20219,  Acormin=0.351,  Acormax=1.409, Acor_av=0.690
 F test:    Probability=0.913, F=     1.091
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12207,  wR=   0.18942,  Acormin=0.368,  Acormax=1.617, Acor_av=0.697
 F test:    Probability=0.934, F=     1.102
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.10814,  wR=   0.17968,  Acormin=0.388,  Acormax=1.655, Acor_av=0.707
 F test:    Probability=1.000, F=     1.400
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11138,  wR=   0.18229,  Acormin=0.343,  Acormax=1.487, Acor_av=0.655
 F test:    Probability=1.000, F=     1.310
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.10848,  wR=   0.17766,  Acormin=0.237,  Acormax=1.619, Acor_av=0.484
 F test:    Probability=1.000, F=     1.365
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10804,  wR=   0.17237,  Acormin=0.344,  Acormax=1.639, Acor_av=0.677
 F test:    Probability=1.000, F=     1.382
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.10802,  wR=   0.17269,  Acormin=0.321,  Acormax=1.464, Acor_av=0.635
 F test:    Probability=1.000, F=     1.378
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09096,  wR=   0.15997,  Acormin=0.250,  Acormax=0.834, Acor_av=0.425
 F test:    Probability=1.000, F=     1.929
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08695,  wR=   0.15314,  Acormin=0.242,  Acormax=0.875, Acor_av=0.445
 F test:    Probability=1.000, F=     2.085
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08505,  wR=   0.14764,  Acormin=0.244,  Acormax=0.999, Acor_av=0.460
 F test:    Probability=1.000, F=     2.145

Final absorption model (ne=2, no=1):
   Rint=   0.12939, Acormin=0.675, Acormax=1.372, Acor_av=0.905

Combined refinement in use
Rint:    0.16539
There are 76 active scales (one needs to be fixed)
Refinement control: frame scale #38 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00605
Absorption correction model - max even order: 2, max odd order: 1 (8 parameters)
Refinement control: 107 pars with 5778 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22771
Using Levenberg-Marquardt:    0.00010
New wR=   0.15069
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15465 with corrections    0.09923
Rint for all data:        0.16539 with corrections    0.11161
4 observations identified as outliers and rejected
Cycle 2
wR=   0.13965
Using Levenberg-Marquardt:    0.00001
New wR=   0.13834
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15055 with corrections    0.09452
Rint for all data:        0.16539 with corrections    0.11071
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13834
Using Levenberg-Marquardt:    0.00000
New wR=   0.13695
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15055 with corrections    0.09399
Rint for all data:        0.16539 with corrections    0.11012
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13695
Using Levenberg-Marquardt:    0.00000
New wR=   0.13722
Using Levenberg-Marquardt:    0.00000
New wR=   0.13722
Using Levenberg-Marquardt:    0.00001
New wR=   0.13722
Using Levenberg-Marquardt:    0.00010
New wR=   0.13721
Using Levenberg-Marquardt:    0.00100
New wR=   0.13720
Using Levenberg-Marquardt:    0.01000
New wR=   0.13709
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15055 with corrections    0.09451
Rint for all data:        0.16539 with corrections    0.11065
Final wR=   0.13709
Final frame scales: Min=  0.7583 Max=  1.7323
Final detector scales: Min=  0.9021 Max=  1.0674
Final absorption correction factors: Amin=  0.6515 Amax=  1.2830
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-12431.9805 max=3906392.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=440.2415 max=26911.1660

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/4 frame:2/111
2000 reflections read from tmp file
327 reflections are rejected (309 as outliers, 18 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     13     22     13     14     21     15     10      2     77

Initial Chi^2=   1.83663
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.98817
Current error model SIG(F2)^2 = 228.27*I_RAW +  56.72*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99103
Current error model SIG(F2)^2 = 209.57*I_RAW +  75.78*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99805
Current error model SIG(F2)^2 = 203.62*I_RAW +  80.59*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99953
Current error model SIG(F2)^2 = 202.18*I_RAW +  81.86*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99988
Current error model SIG(F2)^2 = 201.82*I_RAW +  82.19*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99988
Final error model SIG(F2)^2 = 201.82*I_RAW +  82.19*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3906393-    425071           200       1004173.46          33.52     100.00
    424903-    191896           200        289596.20          16.93     100.00
    190471-    107696           200        136914.80          11.35     100.00
    107646-     59417           200         83004.23           8.21     100.00
     59289-     35262           200         47558.96           5.72      99.50
     35136-     21270           200         28010.36           4.38      85.00
     21213-     10107           200         15365.10           2.99      39.00
     10106-      4768           200          7234.67           1.89       6.50
      4721-       722           200          2789.92           0.97       0.50
       710-    -12432           200         -1872.06          -0.50       0.00
------------------------------------------------------------------------------------
   3906393-    -12432          2000        161277.57           8.54      63.05
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           200        520443.82          22.31       85.00
      1.87-      1.60           200        204330.47          12.09       75.50
      1.60-      1.34           200        264807.02          11.92       82.00
      1.34-      1.20           200        110352.74           7.67       66.00
      1.20-      1.10           200        184566.82          10.75       81.00
      1.10-      1.02           200        116970.88           7.31       75.00
      1.02-      0.93           200         70120.56           4.37       52.00
      0.93-      0.86           200         53709.84           3.66       50.00
      0.86-      0.82           200         64351.80           3.53       40.50
      0.81-      0.72           200         23121.70           1.84       23.50
------------------------------------------------------------------------------------
      6.41-      0.72          2000        161277.57           8.54       63.05
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           200        520443.82          22.31       85.00
      6.41-      1.60           400        362387.14          17.20       80.25
      6.41-      1.34           600        329860.44          15.44       80.83
      6.41-      1.20           800        274983.51          13.50       77.13
      6.41-      1.10          1000        256900.17          12.95       77.90
      6.41-      1.02          1200        233578.63          12.01       77.42
      6.41-      0.93          1400        210227.47          10.92       73.79
      6.41-      0.86          1600        190662.77          10.01       70.81
      6.41-      0.82          1800        176628.22           9.29       67.44
      6.41-      0.72          2000        161277.57           8.54       63.05
------------------------------------------------------------------------------------
      6.41-      0.72          2000        161277.57           8.54       63.05
 
Scale applied to data: s=0.256 (maximum obs:3906392.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.111; Rsigma      0.064:  data 2000  -> merged 205
With outlier rejection...
Rint      0.100; Rsigma      0.064:  data 1978  -> merged 205
Rejected total: 22, method kkm 15, method Blessing 7

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.854), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.726055, 6.426921


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.92 -    2.14       15       16    10.27    93.75      154
   2.08 -    1.60       16       16    16.94   100.00      271
   1.55 -    1.29       16       16    14.13   100.00      226
   1.29 -    1.18       16       16    14.38   100.00      230
   1.17 -    1.07       16       16    11.50   100.00      184
   1.06 -    0.97       16       16    12.38   100.00      198
   0.97 -    0.93       16       16     9.25   100.00      148
   0.93 -    0.88       16       16     8.31   100.00      133
   0.88 -    0.84       16       16     9.38   100.00      150
   0.84 -    0.80       19       19     7.95   100.00      151
 ---------------------------------------------------------------
  12.92 -    0.80      162      163    11.39    99.39     1845
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:20:38 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865306   3.865983  12.858620  90.0504  90.0501  89.9553 

    1965 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.51


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    978    987    979    980   1472   1319   1317   1965


N (int>3sigma) =      0    621    627    676    548    962    814    821   1237


Mean intensity =    0.0   40.8   39.9   29.3   15.6   36.7   42.2   42.5   41.1


Mean int/sigma =    0.0    8.7    8.6    7.8    5.0    8.4    8.5    8.5    8.5

Lattice type: P chosen          Volume:       192.15

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.866   12.859   89.95   89.95   89.96 

Niggli form:     a.a =    14.941      b.b =    14.946      c.c =   165.344
                 b.c =     0.044      a.c =     0.043      a.b =     0.012 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.063    TETRAGONAL P-lattice R(int) = 0.094 [  1688] Vol =    192.1
Cell:    3.865   3.866  12.859   89.95   89.95   89.96    Volume:       192.15
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.066  ORTHORHOMBIC C-lattice R(int) = 0.094 [  1645] Vol =    384.3
Cell:    5.469   5.465  12.859   90.00   89.93   89.99    Volume:       384.30
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.063  ORTHORHOMBIC P-lattice R(int) = 0.091 [  1630] Vol =    192.1
Cell:    3.865   3.866  12.859   89.95   89.95   89.96    Volume:       192.15
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.005    MONOCLINIC C-lattice R(int) = 0.091 [  1435] Vol =    192.1
Cell:    5.469   5.465  12.859   90.00   90.07   90.01    Volume:       384.30
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.024    MONOCLINIC C-lattice R(int) = 0.091 [  1435] Vol =    192.1
Cell:    5.469   5.465  12.859   90.00   90.07   89.99    Volume:       384.30
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.045    MONOCLINIC P-lattice R(int) = 0.088 [  1426] Vol =    192.1
Cell:    3.865   3.866  12.859   90.05   90.05   89.96    Volume:       192.15
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.062    MONOCLINIC P-lattice R(int) = 0.088 [  1463] Vol =    192.1
Cell:    3.865  12.859   3.866   89.95   90.04   90.05    Volume:       192.15
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.045    MONOCLINIC P-lattice R(int) = 0.087 [  1424] Vol =    192.1
Cell:    3.866   3.865  12.859   90.05   90.05   89.96    Volume:       192.15
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.082 [  1080] Vol =    192.1
Cell:    3.865   3.866  12.859   89.95   89.95   89.96    Volume:       192.15
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    978    987    979    980   1472   1317   1319   1965


N (int>3sigma) =      0    621    627    676    548    962    821    814   1237


Mean intensity =    0.0   40.8   39.9   29.3   15.6   36.7   42.5   42.2   41.1


Mean int/sigma =    0.0    8.7    8.6    7.8    5.0    8.4    8.5    8.5    8.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.093 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        14    21    55    17   316   300   300   199
 N I>3s   10    16     0     0   235   200   185   114
 <I>    65.4  54.4  -0.2   0.2  39.8  47.2  18.9  29.1
 <I/s>  10.4  11.0  -0.1   0.2  10.6  11.0   6.0   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.094     1644
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.095     1712

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865306   3.865983  12.858620  89.9496  89.9499  89.9553
ZERR    1.00   0.000650   0.000669   0.002298   0.0143   0.0141   0.0138
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3611731-  293170      297      287       25   11.5    801049.32    29.05    0.071    0.079
   269042-  112401      275      271       25   10.8    175747.25    12.57    0.132    0.171
   110176-   56458      276      271       25   10.8     82638.78     8.35    0.175    0.233
    55149-   29304      267      265       25   10.6     40241.98     4.68    0.226    0.268
    29062-   11918      258      257       25   10.3     20904.74     3.74    0.224    0.281
    11746-    5873      198      198       25    7.9      8408.56     1.96    0.324    0.464
     5727-    2169      172      172       25    6.9      3709.80     1.03    0.562    0.868
     1797-   -5656      257      257       30    8.6         4.63     0.02    0.935    3.133
------------------------------------------------------------------------------------------
  3611731-   -5656     2000     1978      205    9.6    160902.22     8.48    0.100    0.120
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      317      314       25            12.6    395925.31    18.60    0.061    0.070     0.030
1.69-1.27      364      361       25            14.4    218942.60    10.76    0.095    0.100     0.051
1.26-1.07      351      344       25            13.8    151595.47     9.06    0.123    0.181     0.074
1.07-0.96      291      288       25            11.5    108598.00     6.56    0.150    0.154     0.098
0.96-0.89      222      219       25             8.8     53259.38     3.82    0.198    0.257     0.167
0.89-0.83      220      220       25             8.8     63220.95     3.44    0.129    0.141     0.143
0.82-0.77      153      151       25             6.0     23026.58     1.86    0.269    0.285     0.299
0.77-0.73       82       81       30             2.7     30015.62     2.20    0.178    0.180     0.267
------------------------------------------------------------------------------------------------------
 inf-0.73     2000     1978      205             9.6    160902.22     8.48    0.100    0.120     0.064
 inf-0.80     1866     1845      162            11.4    170738.41     8.95    0.099    0.117     0.061
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      314       26       25   96.2     12.6    395925.31    69.54    0.061    0.009
1.69-1.27      361       25       25  100.0     14.4    218942.60    46.18    0.095    0.017
1.26-1.07      344       25       25  100.0     13.8    151595.47    36.24    0.123    0.022
1.07-0.96      288       25       25  100.0     11.5    108598.00    24.42    0.150    0.031
0.96-0.89      219       25       25  100.0      8.8     53259.38    12.16    0.198    0.061
0.89-0.83      220       25       25  100.0      8.8     63220.95     9.97    0.129    0.048
0.82-0.77      151       25       25  100.0      6.0     23026.58     4.70    0.269    0.121
0.77-0.73       81       35       30   85.7      2.7     30015.62     3.97    0.178    0.157
--------------------------------------------------------------------------------------------
 inf-0.73     1978      211      205   97.2      9.6    160902.22    32.30    0.100    0.026
 inf-0.80     1845      163      162   99.4     11.4    170738.41    34.34    0.099    0.022
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:22:47 2017)
ID: 2156; threads 26; handles 891; mem 412140.00 (811488.00)kB; time: 2d 21h 47m 30s

MEMORY INFO: Memory PF:981.0, Ph:991.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.4,peak PF: 507.8, WS: 226.0, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:22:47 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000026    0.000029    0.000011 )
      -0.061217   -0.141574   -0.029603   (  0.000027    0.000031    0.000012 )
      -0.144765    0.099426   -0.015623   (  0.000027    0.000031    0.000011 )
      3.86872 (    0.00065 )     3.86925 (    0.00068 )    12.88557 (    0.00230 )
     89.93104 (    0.01433 )    89.70881 (    0.01405 )    89.99474 (    0.01385 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_crystal.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_datared.ini_report)
DELETE INFO: Deleting rrprof file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
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DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
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DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:22:48 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000026    0.000029    0.000011 )
      -0.061217   -0.141574   -0.029603   (  0.000027    0.000031    0.000012 )
      -0.144765    0.099426   -0.015623   (  0.000027    0.000031    0.000011 )
   M - matrix:
       0.033674   -0.000026    0.000009   (  0.000010    0.000007    0.000003 )
      -0.000026    0.033662    0.000009   (  0.000007    0.000011    0.000003 )
       0.000009    0.000009    0.003043   (  0.000003    0.000003    0.000001 )
    unit cell:
       3.8687(6)  3.8692(7) 12.886(2)        
      89.931(14) 89.709(14) 89.995(14) 
      V = 192.88(6) 
    unit cell:
       3.8664(2)  3.8664(2) 12.854(2)       
      90.0       90.0       90.0      
      V = 192.15(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=42, end=66,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_42.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_42.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_42.rpb
PROFFITPEAK info: 241 peaks in the peak location table
UB fit with 84 obs out of 104 (total:104,skipped:0) (80.77%)
   UB - matrix:
       0.095707    0.057371   -0.043549   (  0.000127    0.000171    0.000058 )
      -0.066701   -0.138995   -0.029774   (  0.000101    0.000136    0.000046 )
      -0.140959    0.104318   -0.015735   (  0.000093    0.000126    0.000042 )
   M - matrix:
       0.033478    0.000057    0.000036   (  0.000038    0.000032    0.000011 )
       0.000057    0.033493   -0.000001   (  0.000032    0.000050    0.000012 )
       0.000036   -0.000001    0.003031   (  0.000011    0.000012    0.000006 )
    unit cell:
       3.877(3)  3.876(3) 12.885(11)       
      89.99(6)  90.21(6)  90.10(6)   
      V = 193.6(3) 
UB fit with 84 obs out of 104 (total:104,skipped:0) (80.77%)
   UB - matrix:
       0.095707    0.057371   -0.043549   (  0.000127    0.000171    0.000058 )
      -0.066701   -0.138995   -0.029774   (  0.000101    0.000136    0.000046 )
      -0.140959    0.104318   -0.015735   (  0.000093    0.000126    0.000042 )
   M - matrix:
       0.033478    0.000057    0.000036   (  0.000038    0.000032    0.000011 )
       0.000057    0.033493   -0.000001   (  0.000032    0.000050    0.000012 )
       0.000036   -0.000001    0.003031   (  0.000011    0.000012    0.000006 )
    unit cell:
       3.877(3)  3.876(3) 12.885(11)       
      89.99(6)  90.21(6)  90.10(6)   
      V = 193.6(3) 
OTKP changes: 51 1 1 1 
OTKP changes: 51 1 1 1 
OTKP changes: 51 1 1 1 
   UB - matrix:
       0.095354    0.057773   -0.043472   (  0.000149    0.000216    0.000073 )
      -0.067012   -0.138679   -0.029700   (  0.000122    0.000177    0.000060 )
      -0.141054    0.104574   -0.015555   (  0.000108    0.000157    0.000053 )
   M - matrix:
       0.033479    0.000052    0.000039   (  0.000045    0.000039    0.000013 )
       0.000052    0.033505   -0.000019   (  0.000039    0.000064    0.000015 )
       0.000039   -0.000019    0.003014   (  0.000013    0.000015    0.000007 )
UB fit with 93 obs out of 104 (total:104,skipped:0) (89.42%)
    unit cell:
       3.877(3)  3.875(3) 12.920(14)       
      89.89(8)  90.22(8)  90.09(7)   
      V = 194.1(3) 
UB fit with 93 obs out of 104 (total:104,skipped:0) (89.42%)
   UB - matrix:
       0.095354    0.057773   -0.043472   (  0.000149    0.000216    0.000073 )
      -0.067012   -0.138679   -0.029700   (  0.000122    0.000177    0.000060 )
      -0.141054    0.104574   -0.015555   (  0.000108    0.000157    0.000053 )
   M - matrix:
       0.033479    0.000052    0.000039   (  0.000045    0.000039    0.000013 )
       0.000052    0.033505   -0.000019   (  0.000039    0.000064    0.000015 )
       0.000039   -0.000019    0.003014   (  0.000013    0.000015    0.000007 )
    unit cell:
       3.877(3)  3.875(3) 12.920(14)       
      89.89(8)  90.22(8)  90.09(7)   
      V = 194.1(3) 
OTKP changes: 51 1 1 1 
OTKP changes: 51 1 1 1 
OTKP changes: 51 1 1 1 
   UB - matrix:
       0.095344    0.057797   -0.043460   (  0.000148    0.000215    0.000072 )
      -0.067013   -0.138702   -0.029706   (  0.000123    0.000178    0.000060 )
      -0.141052    0.104580   -0.015554   (  0.000108    0.000157    0.000053 )
   M - matrix:
       0.033477    0.000054    0.000041   (  0.000045    0.000039    0.000013 )
       0.000054    0.033516   -0.000018   (  0.000039    0.000064    0.000015 )
       0.000041   -0.000018    0.003013   (  0.000013    0.000015    0.000007 )
UB fit with 93 obs out of 104 (total:104,skipped:0) (89.42%)
    unit cell:
       3.877(3)  3.874(3) 12.922(14)       
      89.90(8)  90.23(8)  90.09(7)   
      V = 194.1(3) 
104 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
HKL list info: 475 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095344    0.057797   -0.043460   (  0.000148    0.000215    0.000072 )
      -0.067013   -0.138702   -0.029706   (  0.000123    0.000178    0.000060 )
      -0.141052    0.104580   -0.015554   (  0.000108    0.000157    0.000053 )
   M - matrix:
       0.033477    0.000054    0.000041   (  0.000045    0.000039    0.000013 )
       0.000054    0.033516   -0.000018   (  0.000039    0.000064    0.000015 )
       0.000041   -0.000018    0.003013   (  0.000013    0.000015    0.000007 )
UB fit with 93 obs out of 104 (total:104,skipped:0) (89.42%)
    unit cell:
       3.877(3)  3.874(3) 12.922(14)       
      89.90(8)  90.23(8)  90.09(7)   
      V = 194.1(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095344    0.057797   -0.043460   (  0.000148    0.000215    0.000072 )
      -0.067013   -0.138702   -0.029706   (  0.000123    0.000178    0.000060 )
      -0.141052    0.104580   -0.015554   (  0.000108    0.000157    0.000053 )
   M - matrix:
       0.033477    0.000054    0.000041   (  0.000045    0.000039    0.000013 )
       0.000054    0.033516   -0.000018   (  0.000039    0.000064    0.000015 )
       0.000041   -0.000018    0.003013   (  0.000013    0.000015    0.000007 )
UB fit with 93 obs out of 104 (total:104,skipped:0) (89.42%)
    unit cell:
       3.877(3)  3.874(3) 12.922(14)       
      89.90(8)  90.23(8)  90.09(7)   
      V = 194.1(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=   -177.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=42, end=66,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_42.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_42.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_42.rpb
39 of 177 peaks identified as outliers and rejected
138 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
138 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4.tabbin file
138 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        14    |    0.914 ( 0.121)   |    0.756 ( 0.068)   |    3.010 ( 0.788)   |
  2.47- 1.87  |        14    |    0.978 ( 0.157)   |    0.741 ( 0.117)   |    3.386 ( 0.749)   |
  1.87- 1.68  |        14    |    0.957 ( 0.139)   |    0.671 ( 0.117)   |    2.920 ( 0.828)   |
  1.67- 1.52  |        14    |    0.987 ( 0.207)   |    0.683 ( 0.163)   |    2.454 ( 0.872)   |
  1.52- 1.36  |        14    |    1.138 ( 0.151)   |    0.716 ( 0.148)   |    2.772 ( 1.161)   |
  1.34- 1.23  |        14    |    1.149 ( 0.171)   |    0.683 ( 0.148)   |    2.729 ( 0.971)   |
  1.23- 1.17  |        14    |    1.085 ( 0.204)   |    0.648 ( 0.083)   |    2.269 ( 0.881)   |
  1.17- 1.10  |        14    |    1.178 ( 0.169)   |    0.629 ( 0.073)   |    2.632 ( 0.968)   |
  1.07- 1.02  |        14    |    1.257 ( 0.144)   |    0.648 ( 0.142)   |    2.236 ( 0.897)   |
  1.00- 0.83  |        12    |    1.337 ( 0.134)   |    0.718 ( 0.182)   |    1.888 ( 0.961)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.83  |       138    |    1.095 ( 0.208)   |    0.689 ( 0.135)   |    2.640 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.095423    0.057915   -0.043546   (  0.000040    0.000052    0.000017 )
      -0.067303   -0.138605   -0.029753   (  0.000034    0.000045    0.000014 )
      -0.141205    0.105075   -0.015398   (  0.000035    0.000045    0.000015 )
   M - matrix:
       0.033574    0.000018    0.000022   (  0.000013    0.000011    0.000003 )
       0.000018    0.033606   -0.000016   (  0.000011    0.000017    0.000004 )
       0.000022   -0.000016    0.003019   (  0.000003    0.000004    0.000002 )
    unit cell:
       3.8710(9)  3.8692(9) 12.910(3)        
      89.91(2)   90.12(2)   90.031(19) 
      V = 193.36(8) 
OTKP changes: 138 1 1 1 
OTKP changes: 138 1 1 1 
OTKP changes: 138 1 1 1 
   No constraint
   UB - matrix:
       0.095427    0.057872   -0.043571   (  0.000040    0.000052    0.000017 )
      -0.067315   -0.138616   -0.029767   (  0.000034    0.000044    0.000014 )
      -0.141185    0.104985   -0.015428   (  0.000033    0.000043    0.000014 )
   M - matrix:
       0.033571    0.000031    0.000024   (  0.000013    0.000010    0.000003 )
       0.000031    0.033585   -0.000015   (  0.000010    0.000016    0.000004 )
       0.000024   -0.000015    0.003023   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095427    0.057872   -0.043571   (  0.000040    0.000052    0.000017 )
      -0.067315   -0.138616   -0.029767   (  0.000034    0.000044    0.000014 )
      -0.141185    0.104985   -0.015428   (  0.000033    0.000043    0.000014 )
   M - matrix:
       0.033589    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033589    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
    unit cell:
       3.8712(9)  3.8704(9) 12.902(3)        
      89.91(2)   90.14(2)   90.053(19) 
      V = 193.31(8) 
    unit cell:
       3.8731(4)  3.8731(4) 12.886(2)       
      90.0       90.0       90.0      
      V = 193.31(4) 

*** 3D peak analysis started - run 4 (2nd cycle) ***
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
HKL list info: 472 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095427    0.057872   -0.043571   (  0.000040    0.000052    0.000017 )
      -0.067315   -0.138616   -0.029767   (  0.000034    0.000044    0.000014 )
      -0.141185    0.104985   -0.015428   (  0.000033    0.000043    0.000014 )
   M - matrix:
       0.033571    0.000031    0.000024   (  0.000013    0.000010    0.000003 )
       0.000031    0.033585   -0.000015   (  0.000010    0.000016    0.000004 )
       0.000024   -0.000015    0.003023   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095427    0.057872   -0.043571   (  0.000040    0.000052    0.000017 )
      -0.067315   -0.138616   -0.029767   (  0.000034    0.000044    0.000014 )
      -0.141185    0.104985   -0.015428   (  0.000033    0.000043    0.000014 )
   M - matrix:
       0.033589    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033589    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
    unit cell:
       3.8712(9)  3.8704(9) 12.902(3)        
      89.91(2)   90.14(2)   90.053(19) 
      V = 193.31(8) 
    unit cell:
       3.8731(4)  3.8731(4) 12.886(2)       
      90.0       90.0       90.0      
      V = 193.31(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095427    0.057872   -0.043571   (  0.000040    0.000052    0.000017 )
      -0.067315   -0.138616   -0.029767   (  0.000034    0.000044    0.000014 )
      -0.141185    0.104985   -0.015428   (  0.000033    0.000043    0.000014 )
   M - matrix:
       0.033571    0.000031    0.000024   (  0.000013    0.000010    0.000003 )
       0.000031    0.033585   -0.000015   (  0.000010    0.000016    0.000004 )
       0.000024   -0.000015    0.003023   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095427    0.057872   -0.043571   (  0.000040    0.000052    0.000017 )
      -0.067315   -0.138616   -0.029767   (  0.000034    0.000044    0.000014 )
      -0.141185    0.104985   -0.015428   (  0.000033    0.000043    0.000014 )
   M - matrix:
       0.033589    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033589    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
    unit cell:
       3.8712(9)  3.8704(9) 12.902(3)        
      89.91(2)   90.14(2)   90.053(19) 
      V = 193.31(8) 
    unit cell:
       3.8731(4)  3.8731(4) 12.886(2)       
      90.0       90.0       90.0      
      V = 193.31(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=   -177.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=42, end=66,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_42.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_42.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_42.rpb
46 of 179 peaks identified as outliers and rejected
133 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
133 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4.tabbin file
133 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-13.2  |        70    |    1.222 ( 0.413)   |    0.818 ( 0.082)   |    3.592 ( 0.868)   |
 13.3-19.0  |        70    |    1.425 ( 0.597)   |    0.821 ( 0.099)   |    3.365 ( 0.993)   |
 19.0-23.3  |        70    |    1.301 ( 0.565)   |    0.772 ( 0.111)   |    3.262 ( 0.975)   |
 23.3-26.3  |        70    |    1.321 ( 0.523)   |    0.728 ( 0.104)   |    3.093 ( 1.061)   |
 26.4-29.4  |        70    |    1.355 ( 0.523)   |    0.687 ( 0.101)   |    3.015 ( 1.085)   |
 29.4-32.6  |        70    |    1.359 ( 0.552)   |    0.668 ( 0.102)   |    2.822 ( 1.047)   |
 32.6-35.4  |        70    |    1.334 ( 0.611)   |    0.641 ( 0.111)   |    3.139 ( 1.090)   |
 35.4-38.8  |        70    |    1.318 ( 0.530)   |    0.638 ( 0.119)   |    2.533 ( 1.179)   |
 38.8-42.6  |        70    |    1.404 ( 0.568)   |    0.609 ( 0.113)   |    2.800 ( 1.032)   |
 42.7-49.7  |        69    |    1.327 ( 0.481)   |    0.558 ( 0.110)   |    2.552 ( 0.847)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |       699    |    1.337 ( 0.542)   |    0.694 ( 0.135)   |    3.018 ( 1.073)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0022 b=0.96
 e2 dimension: a=-0.0121 b=1.39
 e3 dimension: a=-0.0073 b=1.29

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      4007 lp-corr:      2442
Maximum peak integral for reflections I/sig<=    100 - raw:    452276 lp-corr:    183305
Maximum peak integral for reflections I/sig<=  10000 - raw:   1668227 lp-corr:    360172
PROFFITPEAK - Finished at Mon May 08 20:23:00 2017
PROFFITMAIN - Started at Mon May 08 20:23:00 2017
OTKP changes: 696 2 4 4 
OTKP changes: 696 2 4 4 
OTKP changes: 696 2 4 4 
   No constraint
   UB - matrix:
       0.095148    0.057437   -0.043738   (  0.000025    0.000029    0.000011 )
      -0.067411   -0.138706   -0.029741   (  0.000025    0.000029    0.000010 )
      -0.141401    0.104936   -0.015320   (  0.000024    0.000027    0.000010 )
   M - matrix:
       0.033592   -0.000023    0.000010   (  0.000009    0.000007    0.000002 )
      -0.000023    0.033550    0.000005   (  0.000007    0.000010    0.000002 )
       0.000010    0.000005    0.003032   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095148    0.057437   -0.043738   (  0.000025    0.000029    0.000011 )
      -0.067411   -0.138706   -0.029741   (  0.000025    0.000029    0.000010 )
      -0.141401    0.104936   -0.015320   (  0.000024    0.000027    0.000010 )
   M - matrix:
       0.033571    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033571    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 698 obs out of 699 (total:699,skipped:0) (99.86%)
    unit cell:
       3.8700(6)  3.8724(6) 12.881(2)        
      90.031(13) 90.054(13) 89.961(13) 
      V = 193.04(5) 
    unit cell:
       3.87163(17)  3.87163(17) 12.8784(14)       
      90.0         90.0         90.0        
      V = 193.04(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed

*** 3D integration started - run 4 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=   -177.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
UB fit with 133 obs out of 133 (total:133,skipped:0) (100.00%)
   UB - matrix:
       0.095379    0.057885   -0.043651   (  0.000043    0.000059    0.000018 )
      -0.067416   -0.138448   -0.029761   (  0.000031    0.000042    0.000013 )
      -0.141220    0.104974   -0.015392   (  0.000035    0.000047    0.000015 )
   M - matrix:
       0.033585    0.000030    0.000017   (  0.000013    0.000011    0.000004 )
       0.000030    0.033538   -0.000022   (  0.000011    0.000017    0.000004 )
       0.000017   -0.000022    0.003028   (  0.000004    0.000004    0.000002 )
    unit cell:
       3.8704(10)  3.8731(9) 12.890(4)       
      89.87(2)    90.09(2)   90.05(2)  
      V = 193.23(8) 
OTKP changes: 133 1 1 1 
OTKP changes: 133 1 1 1 
OTKP changes: 133 1 1 1 
   No constraint
   UB - matrix:
       0.095230    0.057986   -0.043538   (  0.000037    0.000050    0.000016 )
      -0.067369   -0.138378   -0.029737   (  0.000032    0.000044    0.000014 )
      -0.141044    0.104827   -0.015395   (  0.000035    0.000048    0.000015 )
   M - matrix:
       0.033501    0.000059    0.000029   (  0.000013    0.000011    0.000003 )
       0.000059    0.033500   -0.000024   (  0.000011    0.000017    0.000004 )
       0.000029   -0.000024    0.003017   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095230    0.057986   -0.043538   (  0.000037    0.000050    0.000016 )
      -0.067369   -0.138378   -0.029737   (  0.000032    0.000044    0.000014 )
      -0.141044    0.104827   -0.015395   (  0.000035    0.000048    0.000015 )
   M - matrix:
       0.033541    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033541    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000001 )
UB fit with 133 obs out of 133 (total:133,skipped:0) (100.00%)
    unit cell:
       3.8753(9)  3.8754(9) 12.914(3)        
      89.87(2)   90.16(2)   90.101(19) 
      V = 193.94(8) 
    unit cell:
       3.8770(4)  3.8770(4) 12.903(2)       
      90.0       90.0       90.0      
      V = 193.94(4) 
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
HKL list info: 542 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095230    0.057986   -0.043538   (  0.000037    0.000050    0.000016 )
      -0.067369   -0.138378   -0.029737   (  0.000032    0.000044    0.000014 )
      -0.141044    0.104827   -0.015395   (  0.000035    0.000048    0.000015 )
   M - matrix:
       0.033501    0.000059    0.000029   (  0.000013    0.000011    0.000003 )
       0.000059    0.033500   -0.000024   (  0.000011    0.000017    0.000004 )
       0.000029   -0.000024    0.003017   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095230    0.057986   -0.043538   (  0.000037    0.000050    0.000016 )
      -0.067369   -0.138378   -0.029737   (  0.000032    0.000044    0.000014 )
      -0.141044    0.104827   -0.015395   (  0.000035    0.000048    0.000015 )
   M - matrix:
       0.033541    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033541    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000001 )
UB fit with 133 obs out of 133 (total:133,skipped:0) (100.00%)
    unit cell:
       3.8753(9)  3.8754(9) 12.914(3)        
      89.87(2)   90.16(2)   90.101(19) 
      V = 193.94(8) 
    unit cell:
       3.8770(4)  3.8770(4) 12.903(2)       
      90.0       90.0       90.0      
      V = 193.94(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095230    0.057986   -0.043538   (  0.000037    0.000050    0.000016 )
      -0.067369   -0.138378   -0.029737   (  0.000032    0.000044    0.000014 )
      -0.141044    0.104827   -0.015395   (  0.000035    0.000048    0.000015 )
   M - matrix:
       0.033501    0.000059    0.000029   (  0.000013    0.000011    0.000003 )
       0.000059    0.033500   -0.000024   (  0.000011    0.000017    0.000004 )
       0.000029   -0.000024    0.003017   (  0.000003    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095230    0.057986   -0.043538   (  0.000037    0.000050    0.000016 )
      -0.067369   -0.138378   -0.029737   (  0.000032    0.000044    0.000014 )
      -0.141044    0.104827   -0.015395   (  0.000035    0.000048    0.000015 )
   M - matrix:
       0.033541    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033541    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000001 )
UB fit with 133 obs out of 133 (total:133,skipped:0) (100.00%)
    unit cell:
       3.8753(9)  3.8754(9) 12.914(3)        
      89.87(2)   90.16(2)   90.101(19) 
      V = 193.94(8) 
    unit cell:
       3.8770(4)  3.8770(4) 12.903(2)       
      90.0       90.0       90.0      
      V = 193.94(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 4) *******
   No constraint
   UB - matrix:
       0.183034    0.000322    0.000153   (  0.000036    0.000049    0.000015 )
      -0.000006    0.183026   -0.000126   (  0.000019    0.000026    0.000008 )
      -0.000016   -0.000006    0.054929   (  0.000043    0.000058    0.000018 )
   M - matrix:
       0.033501    0.000058    0.000027   (  0.000013    0.000010    0.000004 )
       0.000058    0.033499   -0.000023   (  0.000010    0.000010    0.000004 )
       0.000027   -0.000023    0.003017   (  0.000004    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.183034    0.000322    0.000153   (  0.000036    0.000049    0.000015 )
      -0.000006    0.183026   -0.000126   (  0.000019    0.000026    0.000008 )
      -0.000016   -0.000006    0.054929   (  0.000043    0.000058    0.000018 )
   M - matrix:
       0.033540    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033540    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000001 )
UB fit with 133 obs out of 133 (total:133,skipped:0) (100.00%)
    unit cell:
       3.8753(8)  3.8754(5) 12.913(4)        
      89.87(2)   90.15(2)   90.099(17) 
      V = 193.93(8) 
    unit cell:
       3.8769(4)  3.8769(4) 12.902(2)       
      90.0       90.0       90.0      
      V = 193.93(4) 
*** End best per run unit cell (run 4) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=   -177.94 ph=    -30.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=42, end=66,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_42.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_4_42.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_4_42.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095246    0.057528   -0.043797   (  0.000026    0.000030    0.000011 )
      -0.067478   -0.138935   -0.029800   (  0.000027    0.000031    0.000011 )
      -0.141599    0.105103   -0.015330   (  0.000026    0.000030    0.000011 )
   M - matrix:
       0.033675   -0.000028    0.000010   (  0.000010    0.000007    0.000002 )
      -0.000028    0.033659    0.000009   (  0.000007    0.000011    0.000003 )
       0.000010    0.000009    0.003041   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095246    0.057528   -0.043797   (  0.000026    0.000030    0.000011 )
      -0.067478   -0.138935   -0.029800   (  0.000027    0.000031    0.000011 )
      -0.141599    0.105103   -0.015330   (  0.000026    0.000030    0.000011 )
   M - matrix:
       0.033658    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033658    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 698 obs out of 699 (total:699,skipped:0) (99.86%)
    unit cell:
       3.8652(6)  3.8662(6) 12.862(2)        
      90.054(14) 90.057(14) 89.952(14) 
      V = 192.20(6) 
    unit cell:
       3.8665(2)  3.8665(2) 12.857(2)       
      90.0       90.0       90.0      
      V = 192.20(4) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
2092 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:23:04 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=511.4783 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      162     387     542     662     751    1010    1392    1757    1983    2076    2091
Percent      7.7    18.5    25.9    31.7    35.9    48.3    66.6    84.0    94.8    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2088     99.81 (completely separated)
 10- 20            4      0.19
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2092    100.00%
Overall                   0.23% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    446804           209       1074539.05          72.02     100.00
    446479-    198185           209        294705.56          36.19     100.00
    196836-    109235           209        141209.59          23.15     100.00
    109076-     63205           209         84378.36          16.01     100.00
     62958-     36376           209         48351.65          10.50     100.00
     36257-     21023           209         28290.63           7.42      96.65
     20982-      9968           209         14976.68           4.30      62.68
      9960-      4868           209          7229.96           2.25      22.01
      4866-       841           209          2802.26           0.85       2.39
       796-    -10333           210         -1727.51          -0.43       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2091        169393.75          17.22      68.34
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           209        562839.79          47.48       85.17
      1.87-      1.60           209        225397.64          25.79       85.17
      1.60-      1.34           209        261277.96          23.68       86.12
      1.34-      1.20           209        111298.84          14.94       68.42
      1.20-      1.10           209        191308.77          21.77       85.65
      1.10-      1.02           209        120948.67          14.65       84.21
      1.02-      0.93           209         74083.76           8.34       57.89
      0.93-      0.86           209         55236.13           6.62       51.67
      0.86-      0.82           209         67376.15           6.15       48.33
      0.82-      0.73           210         24861.27           2.84       30.95
------------------------------------------------------------------------------------
      6.42-      0.73          2091        169393.75          17.22       68.34
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:23:04 2017
Sorting 2091 observations
112 unique observations with >     7.00 F2/sig(F2)
2091 observations in 4 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
Total number of frames 381
Maximum number of 112 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
2091 observations in 4 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      16      99
Total number of frames 99
Number of detector regions 16
Observations within the detector region: min=52 (region #14), max=221 (region #4), average=130.7
1147 observations >     7.00 F2/sig(F2)
1147 observations in 4 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      15      98
Total number of frames 98
Observations within the detector region: min=30 (region #14), max=124 (region #9), average=71.7
Removing 'redundancy=1' reflections
Average redundancy: 8.8 (Out of 1147 removed 15 = 1132, unique = 129)
1132 observations in 4 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      15      98
Total number of frames 98
Observations within the detector region: min=30 (region #14), max=123 (region #9), average=70.8
129 unique data precomputed (should be 129)
129 unique data with 1132 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 8.8 (Out of 1132 removed 0 = 1132, unique = 129)
129 unique data precomputed (should be 129)
129 unique data with 1132 observations
RMS deviation of equivalent data = 0.23035
Rint = 0.16040
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15429,  wR=   0.23297
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14581,  wR=   0.22362,  Acormin=0.765,  Acormax=1.299, Acor_av=0.911
 F test:    Probability=0.956, F=     1.114
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13485,  wR=   0.21646,  Acormin=0.688,  Acormax=1.357, Acor_av=0.911
 F test:    Probability=0.992, F=     1.166
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13163,  wR=   0.21231,  Acormin=0.509,  Acormax=1.515, Acor_av=0.801
 F test:    Probability=0.746, F=     1.043
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12093,  wR=   0.20500,  Acormin=0.522,  Acormax=1.540, Acor_av=0.805
 F test:    Probability=0.999, F=     1.232
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12120,  wR=   0.20652,  Acormin=0.475,  Acormax=1.476, Acor_av=0.782
 F test:    Probability=0.000, F=     0.988
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12527,  wR=   0.19536,  Acormin=0.385,  Acormax=1.740, Acor_av=0.724
 F test:    Probability=0.000, F=     0.922
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11158,  wR=   0.18677,  Acormin=0.392,  Acormax=1.647, Acor_av=0.728
 F test:    Probability=0.989, F=     1.159
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11263,  wR=   0.18730,  Acormin=0.385,  Acormax=1.679, Acor_av=0.704
 F test:    Probability=0.971, F=     1.129
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.11977,  wR=   0.18930,  Acormin=0.178,  Acormax=1.373, Acor_av=0.519
 F test:    Probability=0.000, F=     0.987
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.11116,  wR=   0.17898,  Acormin=0.324,  Acormax=1.712, Acor_av=0.694
 F test:    Probability=0.985, F=     1.151
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11187,  wR=   0.18159,  Acormin=0.317,  Acormax=1.590, Acor_av=0.648
 F test:    Probability=0.974, F=     1.133
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09362,  wR=   0.16555,  Acormin=0.227,  Acormax=0.791, Acor_av=0.398
 F test:    Probability=1.000, F=     1.606
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.08953,  wR=   0.15816,  Acormin=0.229,  Acormax=0.838, Acor_av=0.419
 F test:    Probability=1.000, F=     1.735
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08695,  wR=   0.15330,  Acormin=0.221,  Acormax=0.951, Acor_av=0.432
 F test:    Probability=1.000, F=     1.810

Final absorption model (ne=4, no=1):
   Rint=   0.12093, Acormin=0.522, Acormax=1.540, Acor_av=0.805

Combined refinement in use
Rint:    0.17091
There are 98 active scales (one needs to be fixed)
Refinement control: frame scale #68 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00594
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 138 pars with 9591 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23035
Using Levenberg-Marquardt:    0.00010
New wR=   0.14314
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.16040 with corrections    0.09487
Rint for all data:        0.17091 with corrections    0.10744
2 observations identified as outliers and rejected
Cycle 2
wR=   0.13781
Using Levenberg-Marquardt:    0.00001
New wR=   0.13449
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15752 with corrections    0.09238
Rint for all data:        0.17091 with corrections    0.10730
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13449
Using Levenberg-Marquardt:    0.00000
New wR=   0.13296
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15752 with corrections    0.09120
Rint for all data:        0.17091 with corrections    0.10615
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13296
Using Levenberg-Marquardt:    0.00000
New wR=   0.13315
Using Levenberg-Marquardt:    0.00000
New wR=   0.13315
Using Levenberg-Marquardt:    0.00001
New wR=   0.13315
Using Levenberg-Marquardt:    0.00010
New wR=   0.13315
Using Levenberg-Marquardt:    0.00100
New wR=   0.13315
Using Levenberg-Marquardt:    0.01000
New wR=   0.13312
Using Levenberg-Marquardt:    0.10000
New wR=   0.13303
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15752 with corrections    0.09143
Rint for all data:        0.17091 with corrections    0.10643
Final wR=   0.13303
Final frame scales: Min=  0.7803 Max=  1.6407
Final detector scales: Min=  0.8557 Max=  1.0126
Final absorption correction factors: Amin=  0.4478 Amax=  1.5698
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-11278.7441 max=3807605.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=377.2930 max=28555.9902

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/4 frame:2/111
2091 reflections read from tmp file
327 reflections are rejected (302 as outliers, 25 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     25     24     15     23     39     42     23     10     50

Initial Chi^2=   1.88142
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.89697
Current error model SIG(F2)^2 = 257.67*I_RAW +  42.37*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97214
Current error model SIG(F2)^2 = 195.23*I_RAW +  77.75*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99515
Current error model SIG(F2)^2 = 180.85*I_RAW +  87.54*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99894
Current error model SIG(F2)^2 = 177.81*I_RAW +  90.16*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99975
Current error model SIG(F2)^2 = 177.10*I_RAW +  90.80*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99994
Current error model SIG(F2)^2 = 176.93*I_RAW +  90.96*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99994
Final error model SIG(F2)^2 = 176.93*I_RAW +  90.96*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3807606-    423851           209        960436.74          35.56     100.00
    420275-    184822           209        282086.14          17.90     100.00
    183446-    107201           209        132181.30          12.03     100.00
    107006-     60007           209         82230.03           8.53     100.00
     59943-     36082           209         47071.68           6.07      99.52
     35887-     20961           209         28118.93           4.73      88.52
     20812-     10086           209         15122.62           3.04      39.23
     10061-      4813           209          7168.13           1.92       6.70
      4810-       796           209          2824.31           1.01       0.96
       743-    -11279           210         -1830.42          -0.50       0.00
------------------------------------------------------------------------------------
   3807606-    -11279          2091        155465.68           9.02      63.46
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           209        486343.52          23.79       85.17
      1.87-      1.60           209        205985.87          13.20       76.08
      1.60-      1.34           209        244997.95          12.24       81.34
      1.34-      1.20           209        105207.60           7.84       64.59
      1.20-      1.10           209        181456.61          11.28       81.34
      1.10-      1.02           209        117097.20           7.81       76.08
      1.02-      0.93           209         73385.93           4.72       54.55
      0.93-      0.86           209         52907.05           3.82       48.80
      0.86-      0.82           209         63291.68           3.62       40.19
      0.82-      0.73           210         24609.54           1.98       26.67
------------------------------------------------------------------------------------
      6.42-      0.73          2091        155465.68           9.02       63.46
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           209        486343.52          23.79       85.17
      6.42-      1.60           418        346164.70          18.49       80.62
      6.42-      1.34           627        312442.45          16.41       80.86
      6.42-      1.20           836        260633.74          14.27       76.79
      6.42-      1.10          1045        244798.31          13.67       77.70
      6.42-      1.02          1254        223514.79          12.69       77.43
      6.42-      0.93          1463        202067.81          11.55       74.16
      6.42-      0.86          1672        183422.72          10.58       70.99
      6.42-      0.82          1881        170074.82           9.81       67.57
      6.42-      0.73          2091        155465.68           9.02       63.46
------------------------------------------------------------------------------------
      6.42-      0.73          2091        155465.68           9.02       63.46
 
Scale applied to data: s=0.263 (maximum obs:3807605.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.106; Rsigma      0.062:  data 2091  -> merged 277
With outlier rejection...
Rint      0.093; Rsigma      0.062:  data 2053  -> merged 277
Rejected total: 38, method kkm 33, method Blessing 5

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727311, 6.428352


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.91 -    1.87       20       21    11.25    95.24      225
   1.85 -    1.44       21       21    14.52   100.00      305
   1.43 -    1.24       21       21    10.95   100.00      230
   1.23 -    1.14       21       21    10.71   100.00      225
   1.12 -    1.04       21       21     9.52   100.00      200
   1.04 -    0.96       21       21     7.33   100.00      154
   0.96 -    0.92       21       21     6.57   100.00      138
   0.92 -    0.88       21       21     6.52   100.00      137
   0.88 -    0.85       21       21     6.29   100.00      132
   0.84 -    0.80       29       29     5.93   100.00      172
 ---------------------------------------------------------------
  12.91 -    0.80      217      218     8.84    99.54     1918
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:23:05 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865217   3.866152  12.861929  90.0536  90.0575  89.9521 

    2053 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.94


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1025   1033   1022   1028   1540   1378   1376   2053


N (int>3sigma) =      0    650    657    711    584   1009    859    862   1299


Mean intensity =    0.0   40.4   39.5   29.0   16.2   36.3   41.8   42.0   40.3


Mean int/sigma =    0.0    9.2    9.1    8.3    5.3    8.9    9.0    9.0    8.9

Lattice type: P chosen          Volume:       192.20

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.866   12.862   89.95   89.94   89.95 

Niggli form:     a.a =    14.940      b.b =    14.947      c.c =   165.429
                 b.c =     0.047      a.c =     0.050      a.b =     0.012 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.070    TETRAGONAL P-lattice R(int) = 0.093 [  1776] Vol =    192.2
Cell:    3.865   3.866  12.862   89.95   89.94   89.95    Volume:       192.20
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.073  ORTHORHOMBIC C-lattice R(int) = 0.092 [  1733] Vol =    384.4
Cell:    5.469   5.465  12.862   90.00   89.92   89.99    Volume:       384.40
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.069  ORTHORHOMBIC P-lattice R(int) = 0.092 [  1717] Vol =    192.2
Cell:    3.865   3.866  12.862   89.95   89.94   89.95    Volume:       192.20
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.008    MONOCLINIC C-lattice R(int) = 0.089 [  1522] Vol =    192.2
Cell:    5.469   5.465  12.862   90.00   90.08   90.01    Volume:       384.40
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.026    MONOCLINIC C-lattice R(int) = 0.089 [  1522] Vol =    192.2
Cell:    5.469   5.465  12.862   90.00   90.08   89.99    Volume:       384.40
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.048    MONOCLINIC P-lattice R(int) = 0.089 [  1511] Vol =    192.2
Cell:    3.865   3.866  12.862   90.05   90.06   89.95    Volume:       192.20
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.068    MONOCLINIC P-lattice R(int) = 0.088 [  1550] Vol =    192.2
Cell:    3.865  12.862   3.866   89.95   90.05   90.06    Volume:       192.20
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.051    MONOCLINIC P-lattice R(int) = 0.089 [  1510] Vol =    192.2
Cell:    3.866   3.865  12.862   90.06   90.05   89.95    Volume:       192.20
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.082 [  1163] Vol =    192.2
Cell:    3.865   3.866  12.862   89.95   89.94   89.95    Volume:       192.20
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1025   1033   1022   1028   1540   1376   1378   2053


N (int>3sigma) =      0    650    657    711    584   1009    862    859   1299


Mean intensity =    0.0   40.4   39.5   29.0   16.2   36.3   42.0   41.8   40.3


Mean int/sigma =    0.0    9.2    9.1    8.3    5.3    8.9    9.0    9.0    8.9


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.090 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        17    25    56    17   336   314   314   219
 N I>3s   11    17     0     0   251   209   196   130
 <I>    54.4  46.6  -0.1   0.2  38.7  46.3  19.2  29.6
 <I/s>   9.6  10.2  -0.1   0.2  11.2  11.5   6.4   7.1


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.093     1731
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.094     1799

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865217   3.866152  12.861929  89.9464  89.9425  89.9521
ZERR    1.00   0.000640   0.000654   0.002280   0.0140   0.0139   0.0136
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3524890-  315283      280      269       27   10.0    804411.96    31.94    0.068    0.079
   312387-  119279      232      223       27    8.3    208939.26    14.97    0.106    0.118
   118891-   76385      252      250       27    9.3    103210.76    10.01    0.127    0.164
    74169-   45266      200      194       27    7.2     57170.93     6.95    0.180    0.206
    44523-   27877      206      199       27    7.4     35781.40     4.92    0.207    0.233
    27778-   17284      177      177       27    6.6     23171.05     3.86    0.296    0.343
    16770-    8707      189      189       27    7.0     12240.52     2.77    0.258    0.322
     8529-    4274      183      182       27    6.7      5895.76     1.66    0.380    0.534
     3703-    1205      157      157       27    5.8      2463.51     0.68    0.726    0.978
     1045-   -7183      215      213       34    6.3      -520.56    -0.13    0.949    2.997
------------------------------------------------------------------------------------------
  3524890-   -7183     2091     2053      277    7.4    153316.26     8.94    0.093    0.114
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      329      323       27            12.0    367851.21    19.75    0.053    0.063     0.028
1.69-1.29      354      351       27            13.0    218198.52    11.62    0.086    0.092     0.047
1.29-1.15      288      286       27            10.6    117247.47     8.45    0.132    0.165     0.077
1.14-1.03      270      262       27             9.7    164501.65     9.73    0.128    0.162     0.073
1.02-0.94      188      181       27             6.7     63103.45     4.42    0.163    0.146     0.133
0.94-0.89      188      183       27             6.8     63659.78     4.58    0.168    0.196     0.146
0.89-0.84      173      172       28             6.1     62048.73     3.56    0.123    0.116     0.138
0.84-0.80      162      160       27             5.9     34630.89     2.34    0.152    0.172     0.217
0.79-0.76       79       78       27             2.9     14589.55     1.65    0.297    0.325     0.414
0.76-0.73       60       57       33             1.7     40345.15     2.88    0.125    0.124     0.222
------------------------------------------------------------------------------------------------------
 inf-0.73     2091     2053      277             7.4    153316.26     8.94    0.093    0.114     0.062
 inf-0.80     1952     1918      217             8.8    162315.23     9.41    0.092    0.111     0.060
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      323       28       27   96.4     12.0    367851.21    71.98    0.053    0.009
1.69-1.29      351       27       27  100.0     13.0    218198.52    40.99    0.086    0.015
1.29-1.15      286       27       27  100.0     10.6    117247.47    27.63    0.132    0.025
1.14-1.03      262       27       27  100.0      9.7    164501.65    30.92    0.128    0.025
1.02-0.94      181       27       27  100.0      6.7     63103.45    11.43    0.163    0.048
0.94-0.89      183       27       27  100.0      6.8     63659.78    12.18    0.168    0.061
0.89-0.84      172       28       28  100.0      6.1     62048.73     8.43    0.123    0.050
0.84-0.80      160       27       27  100.0      5.9     34630.89     5.54    0.152    0.092
0.79-0.76       78       27       27  100.0      2.9     14589.55     3.18    0.297    0.255
0.76-0.73       57       45       33   73.3      1.7     40345.15     4.06    0.125    0.144
--------------------------------------------------------------------------------------------
 inf-0.73     2053      290      277   95.5      7.4    153316.26    29.59    0.093    0.030
 inf-0.80     1918      218      217   99.5      8.8    162315.23    31.43    0.092    0.025
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095246    0.057528   -0.043797   (  0.000026    0.000030    0.000011 )
      -0.067478   -0.138935   -0.029800   (  0.000027    0.000031    0.000011 )
      -0.141599    0.105103   -0.015330   (  0.000026    0.000030    0.000011 )
   M - matrix:
       0.033675   -0.000028    0.000010   (  0.000010    0.000007    0.000002 )
      -0.000028    0.033659    0.000009   (  0.000007    0.000011    0.000003 )
       0.000010    0.000009    0.003041   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095246    0.057528   -0.043797   (  0.000026    0.000030    0.000011 )
      -0.067478   -0.138935   -0.029800   (  0.000027    0.000031    0.000011 )
      -0.141599    0.105103   -0.015330   (  0.000026    0.000030    0.000011 )
   M - matrix:
       0.033658    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033658    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8652(6)  3.8662(6) 12.862(2)        
      90.054(14) 90.057(14) 89.952(14) 
      V = 192.20(6) 
    unit cell:
       3.8665(2)  3.8665(2) 12.857(2)       
      90.0       90.0       90.0      
      V = 192.20(4) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=61462.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=511.4783 max=27952.7266
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      324     774    1084    1324    1502    2020    2784    3514    3966    4152    4182
Percent      7.7    18.5    25.9    31.7    35.9    48.3    66.6    84.0    94.8    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2088     99.81 (completely separated)
 10- 20            4      0.19
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2092    100.00%
Overall                   0.23% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    446804           209       1074539.05          72.02     100.00
    446479-    198185           209        294705.56          36.19     100.00
    196836-    109235           209        141209.59          23.15     100.00
    109076-     63205           209         84378.36          16.01     100.00
     62958-     36376           209         48351.65          10.50     100.00
     36257-     21023           209         28290.63           7.42      96.65
     20982-      9968           209         14976.68           4.30      62.68
      9960-      4868           209          7229.96           2.25      22.01
      4866-       841           209          2802.26           0.85       2.39
       796-    -10333           210         -1727.51          -0.43       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2091        169393.75          17.22      68.34
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           209        562839.79          47.48       85.17
      1.87-      1.60           209        225397.64          25.79       85.17
      1.60-      1.34           209        261277.96          23.68       86.12
      1.34-      1.20           209        111298.84          14.94       68.42
      1.20-      1.10           209        191308.77          21.77       85.65
      1.10-      1.02           209        120948.67          14.65       84.21
      1.02-      0.93           209         74083.76           8.34       57.89
      0.93-      0.86           209         55236.13           6.62       51.67
      0.86-      0.82           209         67376.15           6.15       48.33
      0.82-      0.73           210         24861.27           2.84       30.95
------------------------------------------------------------------------------------
      6.42-      0.73          2091        169393.75          17.22       68.34
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:23:05 2017
Sorting 2091 observations
87 unique observations with >     7.00 F2/sig(F2)
2091 observations in 4 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
Total number of frames 381
Maximum number of 87 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2091 observations in 4 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
Total number of frames 79
Number of detector regions 16
Observations within the detector region: min=52 (region #14), max=221 (region #4), average=130.7
1147 observations >     7.00 F2/sig(F2)
1147 observations in 4 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
Total number of frames 79
Observations within the detector region: min=30 (region #14), max=124 (region #9), average=71.7
Removing 'redundancy=1' reflections
Average redundancy: 11.3 (Out of 1147 removed 10 = 1137, unique = 101)
1137 observations in 4 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
Total number of frames 79
Observations within the detector region: min=30 (region #14), max=123 (region #9), average=71.1
101 unique data precomputed (should be 101)
101 unique data with 1137 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 11.3 (Out of 1137 removed 0 = 1137, unique = 101)
101 unique data precomputed (should be 101)
101 unique data with 1137 observations
RMS deviation of equivalent data = 0.23528
Rint = 0.16029
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15502,  wR=   0.23367
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14644,  wR=   0.22509,  Acormin=0.768,  Acormax=1.300, Acor_av=0.911
 F test:    Probability=0.960, F=     1.115
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13535,  wR=   0.21812,  Acormin=0.688,  Acormax=1.359, Acor_av=0.910
 F test:    Probability=0.993, F=     1.167
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13293,  wR=   0.21438,  Acormin=0.506,  Acormax=1.510, Acor_av=0.800
 F test:    Probability=0.686, F=     1.031
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12220,  wR=   0.20722,  Acormin=0.517,  Acormax=1.536, Acor_av=0.804
 F test:    Probability=0.999, F=     1.216
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12233,  wR=   0.20949,  Acormin=0.486,  Acormax=1.439, Acor_av=0.779
 F test:    Probability=0.000, F=     0.991
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12706,  wR=   0.19844,  Acormin=0.384,  Acormax=1.733, Acor_av=0.721
 F test:    Probability=0.000, F=     0.916
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11310,  wR=   0.19017,  Acormin=0.391,  Acormax=1.641, Acor_av=0.724
 F test:    Probability=0.988, F=     1.153
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11556,  wR=   0.19152,  Acormin=0.380,  Acormax=1.654, Acor_av=0.699
 F test:    Probability=0.927, F=     1.096
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.12305,  wR=   0.19443,  Acormin=0.164,  Acormax=1.404, Acor_av=0.507
 F test:    Probability=0.000, F=     0.956
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.11339,  wR=   0.18240,  Acormin=0.321,  Acormax=1.736, Acor_av=0.692
 F test:    Probability=0.974, F=     1.131
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11474,  wR=   0.18552,  Acormin=0.314,  Acormax=1.619, Acor_av=0.645
 F test:    Probability=0.935, F=     1.101
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09457,  wR=   0.16801,  Acormin=0.220,  Acormax=0.753, Acor_av=0.385
 F test:    Probability=1.000, F=     1.609
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09113,  wR=   0.16052,  Acormin=0.220,  Acormax=0.810, Acor_av=0.405
 F test:    Probability=1.000, F=     1.713
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08855,  wR=   0.15517,  Acormin=0.207,  Acormax=0.937, Acor_av=0.419
 F test:    Probability=1.000, F=     1.786

Final absorption model (ne=4, no=1):
   Rint=   0.12220, Acormin=0.517, Acormax=1.536, Acor_av=0.804

Combined refinement in use
Rint:    0.17138
There are 79 active scales (one needs to be fixed)
Refinement control: frame scale #38 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00593
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 119 pars with 7140 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23528
Using Levenberg-Marquardt:    0.00010
New wR=   0.14835
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16029 with corrections    0.09666
Rint for all data:        0.17138 with corrections    0.10977
1 observations identified as outliers and rejected
Cycle 2
wR=   0.14535
Using Levenberg-Marquardt:    0.00001
New wR=   0.14177
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15924 with corrections    0.09695
Rint for all data:        0.17138 with corrections    0.11101
0 observations identified as outliers and rejected
Cycle 3
wR=   0.14177
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
New wR=   0.21796
Using Levenberg-Marquardt:    0.01000
New wR=   0.14001
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15924 with corrections    0.09608
Rint for all data:        0.17138 with corrections    0.11014
0 observations identified as outliers and rejected
Cycle 4
wR=   0.14001
Using Levenberg-Marquardt:    0.00100
New wR=   0.13977
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15924 with corrections    0.09681
Rint for all data:        0.17138 with corrections    0.11085
0 observations identified as outliers and rejected
Cycle 5
wR=   0.13977
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
New wR=   0.13914
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15924 with corrections    0.09649
Rint for all data:        0.17138 with corrections    0.11053
0 observations identified as outliers and rejected
Final wR=   0.13914
Final frame scales: Min=  0.9785 Max=  2.0452
Final detector scales: Min=  0.8481 Max=  1.0180
Final absorption correction factors: Amin=  0.4151 Amax=  1.6404
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-13081.8760 max=3561363.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=375.9774 max=26709.2422

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/4 frame:2/111
2091 reflections read from tmp file
324 reflections are rejected (312 as outliers, 12 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     15     22     12     15     13     16     13      4     81

Initial Chi^2=   1.86811
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.94488
Current error model SIG(F2)^2 = 239.65*I_RAW +  48.18*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98666
Current error model SIG(F2)^2 = 205.28*I_RAW +  70.69*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99727
Current error model SIG(F2)^2 = 197.25*I_RAW +  76.80*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99934
Current error model SIG(F2)^2 = 195.37*I_RAW +  78.43*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99983
Current error model SIG(F2)^2 = 194.90*I_RAW +  78.85*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99983
Final error model SIG(F2)^2 = 194.90*I_RAW +  78.85*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3561363-    418629           209        946308.35          34.07     100.00
    416336-    184936           209        280039.68          16.83     100.00
    184181-    105535           209        132046.34          11.61     100.00
    105024-     60016           209         82099.77           8.21     100.00
     59981-     36230           209         46839.89           5.80      99.04
     36055-     20907           209         27906.48           4.60      86.60
     20906-     10095           209         15020.80           2.98      39.71
     10087-      4913           209          7193.13           1.92       6.70
      4849-       787           209          2827.55           1.00       0.48
       765-    -13082           210         -1834.88          -0.51       0.00
------------------------------------------------------------------------------------
   3561363-    -13082          2091        153770.26           8.65      63.22
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           209        475261.79          22.70       85.17
      1.87-      1.60           209        204377.91          12.62       75.60
      1.60-      1.34           209        243082.80          11.72       81.34
      1.34-      1.20           209        105093.92           7.51       64.11
      1.20-      1.10           209        180542.71          10.80       81.34
      1.10-      1.02           209        116529.33           7.49       76.08
      1.02-      0.93           209         73464.48           4.54       54.07
      0.93-      0.86           209         52850.75           3.68       48.80
      0.86-      0.82           209         62666.39           3.50       39.71
      0.82-      0.73           210         24451.27           1.92       26.19
------------------------------------------------------------------------------------
      6.42-      0.73          2091        153770.26           8.65       63.22
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           209        475261.79          22.70       85.17
      6.42-      1.60           418        339819.85          17.66       80.38
      6.42-      1.34           627        307574.16          15.68       80.70
      6.42-      1.20           836        256954.10          13.64       76.56
      6.42-      1.10          1045        241671.82          13.07       77.51
      6.42-      1.02          1254        220814.74          12.14       77.27
      6.42-      0.93          1463        199764.70          11.06       73.96
      6.42-      0.86          1672        181400.46          10.14       70.81
      6.42-      0.82          1881        168207.79           9.40       67.36
      6.42-      0.73          2091        153770.26           8.65       63.22
------------------------------------------------------------------------------------
      6.42-      0.73          2091        153770.26           8.65       63.22
 
Scale applied to data: s=0.281 (maximum obs:3561363.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.111; Rsigma      0.065:  data 2091  -> merged 205
With outlier rejection...
Rint      0.100; Rsigma      0.065:  data 2061  -> merged 205
Rejected total: 30, method kkm 22, method Blessing 8

Completeness
direct cell (a, b, c) = (3.866, 3.866, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727311, 6.428352


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.91 -    2.14       15       16    10.67    93.75      160
   2.08 -    1.60       16       16    17.31   100.00      277
   1.55 -    1.29       16       16    14.63   100.00      234
   1.29 -    1.18       16       16    15.06   100.00      241
   1.17 -    1.07       16       16    12.31   100.00      197
   1.06 -    0.97       16       16    13.13   100.00      210
   0.97 -    0.93       16       16     9.63   100.00      154
   0.93 -    0.88       16       16     8.63   100.00      138
   0.88 -    0.84       16       16     9.63   100.00      154
   0.84 -    0.80       19       19     8.37   100.00      159
 ---------------------------------------------------------------
  12.91 -    0.80      162      163    11.88    99.39     1924
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:23:05 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865217   3.866152  12.861929  90.0536  90.0575  89.9521 

    2053 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.94


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1025   1033   1022   1028   1540   1378   1376   2053


N (int>3sigma) =      0    650    657    711    584   1009    859    862   1299


Mean intensity =    0.0   40.4   39.5   29.0   16.2   36.3   41.8   42.0   40.3


Mean int/sigma =    0.0    9.2    9.1    8.3    5.3    8.9    9.0    9.0    8.9

Lattice type: P chosen          Volume:       192.20

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.866   12.862   89.95   89.94   89.95 

Niggli form:     a.a =    14.940      b.b =    14.947      c.c =   165.429
                 b.c =     0.047      a.c =     0.050      a.b =     0.012 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.070    TETRAGONAL P-lattice R(int) = 0.093 [  1776] Vol =    192.2
Cell:    3.865   3.866  12.862   89.95   89.94   89.95    Volume:       192.20
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.073  ORTHORHOMBIC C-lattice R(int) = 0.092 [  1733] Vol =    384.4
Cell:    5.469   5.465  12.862   90.00   89.92   89.99    Volume:       384.40
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.069  ORTHORHOMBIC P-lattice R(int) = 0.092 [  1717] Vol =    192.2
Cell:    3.865   3.866  12.862   89.95   89.94   89.95    Volume:       192.20
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.008    MONOCLINIC C-lattice R(int) = 0.089 [  1522] Vol =    192.2
Cell:    5.469   5.465  12.862   90.00   90.08   90.01    Volume:       384.40
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.026    MONOCLINIC C-lattice R(int) = 0.089 [  1522] Vol =    192.2
Cell:    5.469   5.465  12.862   90.00   90.08   89.99    Volume:       384.40
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.048    MONOCLINIC P-lattice R(int) = 0.089 [  1511] Vol =    192.2
Cell:    3.865   3.866  12.862   90.05   90.06   89.95    Volume:       192.20
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.068    MONOCLINIC P-lattice R(int) = 0.088 [  1550] Vol =    192.2
Cell:    3.865  12.862   3.866   89.95   90.05   90.06    Volume:       192.20
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.051    MONOCLINIC P-lattice R(int) = 0.089 [  1510] Vol =    192.2
Cell:    3.866   3.865  12.862   90.06   90.05   89.95    Volume:       192.20
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.082 [  1163] Vol =    192.2
Cell:    3.865   3.866  12.862   89.95   89.94   89.95    Volume:       192.20
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1025   1033   1022   1028   1540   1376   1378   2053


N (int>3sigma) =      0    650    657    711    584   1009    862    859   1299


Mean intensity =    0.0   40.4   39.5   29.0   16.2   36.3   42.0   41.8   40.3


Mean int/sigma =    0.0    9.2    9.1    8.3    5.3    8.9    9.0    9.0    8.9


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.090 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        17    25    56    17   336   314   314   219
 N I>3s   11    17     0     0   251   209   196   130
 <I>    54.4  46.6  -0.1   0.2  38.7  46.3  19.2  29.6
 <I/s>   9.6  10.2  -0.1   0.2  11.2  11.5   6.4   7.1


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.093     1731
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.094     1799

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865217   3.866152  12.861929  89.9464  89.9425  89.9521
ZERR    1.00   0.000640   0.000654   0.002280   0.0140   0.0139   0.0136
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3357585-  286582      306      299       25   12.0    752416.65    29.26    0.077    0.089
   278260-  113595      253      241       25    9.6    179482.08    13.00    0.107    0.127
   112641-   56293      313      306       25   12.2     87810.00     8.67    0.151    0.213
    55805-   30019      282      281       25   11.2     40368.74     5.19    0.231    0.290
    28989-   13909      272      272       25   10.9     21367.09     3.89    0.248    0.306
    12485-    5788      192      191       25    7.6      8748.07     2.02    0.307    0.434
     5751-    2157      201      201       25    8.0      3996.45     1.16    0.521    0.727
     2102-   -5259      272      270       30    9.0       121.04     0.04    0.946    2.987
------------------------------------------------------------------------------------------
  3357585-   -5259     2091     2061      205   10.1    152721.95     8.58    0.100    0.122
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      329      323       25            12.9    364761.62    18.94    0.059    0.067     0.030
1.69-1.27      378      373       25            14.9    207149.79    10.87    0.086    0.097     0.050
1.26-1.07      371      367       25            14.7    146514.48     9.03    0.141    0.201     0.074
1.07-0.96      308      303       25            12.1    109325.27     6.68    0.146    0.169     0.097
0.96-0.89      231      228       25             9.1     55847.27     3.97    0.202    0.251     0.160
0.89-0.83      227      225       25             9.0     59980.60     3.38    0.119    0.125     0.144
0.82-0.77      162      160       25             6.4     23682.23     1.88    0.216    0.218     0.292
0.77-0.73       85       82       30             2.7     33667.29     2.42    0.192    0.210     0.249
------------------------------------------------------------------------------------------------------
 inf-0.73     2091     2061      205            10.1    152721.95     8.58    0.100    0.122     0.065
 inf-0.80     1952     1925      162            11.9    161631.42     9.03    0.099    0.118     0.062
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      323       26       25   96.2     12.9    364761.62    72.00    0.059    0.010
1.69-1.27      373       25       25  100.0     14.9    207149.79    46.50    0.086    0.016
1.26-1.07      367       25       25  100.0     14.7    146514.48    36.61    0.141    0.021
1.07-0.96      303       25       25  100.0     12.1    109325.27    25.21    0.146    0.031
0.96-0.89      228       25       25  100.0      9.1     55847.27    12.97    0.202    0.060
0.89-0.83      225       25       25  100.0      9.0     59980.60     9.88    0.119    0.049
0.82-0.77      160       25       25  100.0      6.4     23682.23     4.86    0.216    0.118
0.77-0.73       82       34       30   88.2      2.7     33667.29     4.41    0.192    0.150
--------------------------------------------------------------------------------------------
 inf-0.73     2061      210      205   97.6     10.1    152721.95    32.99    0.100    0.027
 inf-0.80     1925      163      162   99.4     11.9    161631.42    35.01    0.099    0.022
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:25:47 2017)
ID: 2156; threads 26; handles 891; mem 411852.00 (811488.00)kB; time: 2d 21h 50m 30s

MEMORY INFO: Memory PF:980.0, Ph:990.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.1,peak PF: 507.8, WS: 225.8, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:25:47 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000026    0.000030    0.000011 )
      -0.061217   -0.141574   -0.029603   (  0.000027    0.000031    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000026    0.000030    0.000011 )
      3.86872 (    0.00064 )     3.86925 (    0.00066 )    12.88557 (    0.00228 )
     89.93104 (    0.01409 )    89.70881 (    0.01387 )    89.99474 (    0.01358 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
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DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_crystal.ini_report)
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DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
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DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:25:47 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000026    0.000030    0.000011 )
      -0.061217   -0.141574   -0.029603   (  0.000027    0.000031    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000026    0.000030    0.000011 )
   M - matrix:
       0.033675   -0.000028    0.000010   (  0.000010    0.000007    0.000002 )
      -0.000028    0.033659    0.000009   (  0.000007    0.000011    0.000003 )
       0.000010    0.000009    0.003041   (  0.000002    0.000003    0.000001 )
    unit cell:
       3.8687(6)  3.8692(7) 12.886(2)        
      89.931(14) 89.709(14) 89.995(14) 
      V = 192.88(6) 
    unit cell:
       3.8665(2)  3.8665(2) 12.857(2)       
      90.0       90.0       90.0      
      V = 192.20(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_1.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.rpb
PROFFITPEAK info: 114 peaks in the peak location table
UB fit with 38 obs out of 48 (total:48,skipped:0) (79.17%)
   UB - matrix:
       0.095495    0.057048   -0.043914   (  0.000257    0.000402    0.000141 )
      -0.067419   -0.139540   -0.030040   (  0.000477    0.000747    0.000261 )
      -0.140793    0.105518   -0.015256   (  0.000214    0.000336    0.000117 )
   M - matrix:
       0.033487   -0.000001   -0.000020   (  0.000101    0.000107    0.000033 )
      -0.000001    0.033860    0.000077   (  0.000107    0.000225    0.000049 )
      -0.000020    0.000077    0.003064   (  0.000033    0.000049    0.000020 )
    unit cell:
       3.876(8)  3.855(12) 12.82(4)       
      90.4(2)   89.9(2)    90.0(2)  
      V = 191.5(9) 
UB fit with 38 obs out of 48 (total:48,skipped:0) (79.17%)
   UB - matrix:
       0.095495    0.057048   -0.043914   (  0.000257    0.000402    0.000141 )
      -0.067419   -0.139540   -0.030040   (  0.000477    0.000747    0.000261 )
      -0.140793    0.105518   -0.015256   (  0.000214    0.000336    0.000117 )
   M - matrix:
       0.033487   -0.000001   -0.000020   (  0.000101    0.000107    0.000033 )
      -0.000001    0.033860    0.000077   (  0.000107    0.000225    0.000049 )
      -0.000020    0.000077    0.003064   (  0.000033    0.000049    0.000020 )
    unit cell:
       3.876(8)  3.855(12) 12.82(4)       
      90.4(2)   89.9(2)    90.0(2)  
      V = 191.5(9) 
OTKP changes: 16 1 1 1 
OTKP changes: 16 1 1 1 
OTKP changes: 16 1 1 1 
   UB - matrix:
       0.095504    0.058566   -0.043654   (  0.000286    0.000374    0.000150 )
      -0.067575   -0.137869   -0.029797   (  0.000432    0.000565    0.000227 )
      -0.141052    0.105500   -0.015221   (  0.000208    0.000272    0.000109 )
   M - matrix:
       0.033583    0.000029   -0.000009   (  0.000099    0.000092    0.000032 )
       0.000029    0.033568   -0.000054   (  0.000092    0.000172    0.000042 )
      -0.000009   -0.000054    0.003025   (  0.000032    0.000042    0.000019 )
UB fit with 41 obs out of 48 (total:48,skipped:0) (85.42%)
    unit cell:
       3.871(7)  3.871(10) 12.90(3)        
      89.7(2)   89.95(19)  90.05(19) 
      V = 193.2(8) 
UB fit with 41 obs out of 48 (total:48,skipped:0) (85.42%)
   UB - matrix:
       0.095480    0.058811   -0.043553   (  0.000268    0.000362    0.000146 )
      -0.067606   -0.137553   -0.029666   (  0.000414    0.000560    0.000226 )
      -0.141068    0.105674   -0.015149   (  0.000195    0.000264    0.000106 )
   M - matrix:
       0.033587    0.000007   -0.000016   (  0.000094    0.000089    0.000031 )
       0.000007    0.033547   -0.000082   (  0.000089    0.000169    0.000041 )
      -0.000016   -0.000082    0.003006   (  0.000031    0.000041    0.000019 )
    unit cell:
       3.870(7)  3.873(10) 12.94(3)        
      89.5(2)   89.91(18)  90.01(18) 
      V = 193.9(8) 
OTKP changes: 18 1 1 1 
OTKP changes: 18 1 1 1 
OTKP changes: 18 1 1 1 
   UB - matrix:
       0.095681    0.059318   -0.043398   (  0.000267    0.000320    0.000137 )
      -0.067527   -0.137235   -0.029547   (  0.000409    0.000492    0.000210 )
      -0.140983    0.105927   -0.015070   (  0.000198    0.000238    0.000101 )
   M - matrix:
       0.033591    0.000009   -0.000033   (  0.000094    0.000084    0.000029 )
       0.000009    0.033572   -0.000116   (  0.000084    0.000149    0.000038 )
      -0.000033   -0.000116    0.002984   (  0.000029    0.000038    0.000017 )
UB fit with 42 obs out of 48 (total:48,skipped:0) (87.50%)
    unit cell:
       3.870(7)  3.871(9) 12.99(3)        
      89.3(2)   89.81(17) 90.01(17) 
      V = 194.6(8) 
48 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"
Run 5 Omega scan: (-100.000 - -75.000,25 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
HKL list info: 239 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    178.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.rpb
15 of 68 peaks identified as outliers and rejected
53 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
53 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5.tabbin file
53 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.51  |         5    |    1.117 ( 0.165)   |    0.816 ( 0.073)   |    3.501 ( 0.803)   |
  2.51- 2.08  |         5    |    1.393 ( 0.093)   |    0.690 ( 0.048)   |    3.345 ( 0.238)   |
  1.87- 1.71  |         5    |    1.605 ( 0.406)   |    0.689 ( 0.046)   |    3.298 ( 0.999)   |
  1.68- 1.60  |         5    |    1.711 ( 0.202)   |    0.761 ( 0.104)   |    2.722 ( 0.732)   |
  1.60- 1.43  |         6    |    1.600 ( 0.206)   |    0.698 ( 0.084)   |    3.367 ( 1.037)   |
  1.37- 1.34  |         5    |    1.725 ( 0.195)   |    0.857 ( 0.087)   |    2.805 ( 0.725)   |
  1.28- 1.15  |         5    |    1.615 ( 0.288)   |    0.671 ( 0.124)   |    2.192 ( 0.390)   |
  1.14- 1.07  |         5    |    2.073 ( 0.430)   |    0.747 ( 0.144)   |    2.640 ( 1.247)   |
  1.06- 1.03  |         5    |    2.096 ( 0.380)   |    0.803 ( 0.144)   |    3.163 ( 0.932)   |
  1.02- 0.86  |         7    |    1.794 ( 0.524)   |    0.650 ( 0.059)   |    2.686 ( 0.877)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.86  |        53    |    1.676 ( 0.423)   |    0.734 ( 0.117)   |    2.969 ( 0.941)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
UB fit with 53 obs out of 53 (total:53,skipped:0) (100.00%)
   UB - matrix:
       0.095277    0.058478   -0.043730   (  0.000064    0.000062    0.000025 )
      -0.067960   -0.138263   -0.029885   (  0.000074    0.000072    0.000029 )
      -0.141465    0.105297   -0.015183   (  0.000087    0.000083    0.000034 )
   M - matrix:
       0.033709    0.000072    0.000012   (  0.000029    0.000020    0.000007 )
       0.000072    0.033624   -0.000024   (  0.000020    0.000027    0.000007 )
       0.000012   -0.000024    0.003036   (  0.000007    0.000007    0.000003 )
    unit cell:
       3.8633(18)  3.8682(18) 12.873(6)       
      89.86(4)    90.07(4)    90.12(4)  
      V = 192.38(15) 
OTKP changes: 53 1 1 1 
OTKP changes: 53 1 1 1 
OTKP changes: 53 1 1 1 
   No constraint
   UB - matrix:
       0.095327    0.058589   -0.043700   (  0.000062    0.000060    0.000024 )
      -0.067936   -0.138336   -0.029878   (  0.000074    0.000071    0.000029 )
      -0.141369    0.105499   -0.015131   (  0.000082    0.000079    0.000032 )
   M - matrix:
       0.033688    0.000069    0.000003   (  0.000028    0.000019    0.000007 )
       0.000069    0.033699   -0.000024   (  0.000019    0.000027    0.000006 )
       0.000003   -0.000024    0.003031   (  0.000007    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.095327    0.058589   -0.043700   (  0.000062    0.000060    0.000024 )
      -0.067936   -0.138336   -0.029878   (  0.000074    0.000071    0.000029 )
      -0.141369    0.105499   -0.015131   (  0.000082    0.000079    0.000032 )
   M - matrix:
       0.033662    0.000000    0.000000   (  0.000013    0.000000    0.000000 )
       0.000000    0.033662    0.000000   (  0.000000    0.000013    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000004 )
UB fit with 53 obs out of 53 (total:53,skipped:0) (100.00%)
    unit cell:
       3.8645(17)  3.8639(17) 12.883(5)       
      89.87(3)    90.02(3)    90.12(4)  
      V = 192.36(14) 
    unit cell:
       3.8676(7)  3.8676(7) 12.860(8)       
      90.0       90.0       90.0      
      V = 192.36(13) 

*** 3D peak analysis started - run 5 (2nd cycle) ***
Run 5 Omega scan: (-100.000 - -75.000,25 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
HKL list info: 234 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    178.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.rpb
15 of 68 peaks identified as outliers and rejected
53 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
53 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5.tabbin file
53 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |         5    |    1.109 ( 0.156)   |    0.771 ( 0.081)   |    3.367 ( 0.774)   |
  2.51- 2.08  |         5    |    1.402 ( 0.083)   |    0.734 ( 0.090)   |    3.478 ( 0.335)   |
  1.91- 1.71  |         5    |    1.498 ( 0.249)   |    0.722 ( 0.036)   |    2.519 ( 0.901)   |
  1.71- 1.67  |         5    |    1.565 ( 0.415)   |    0.585 ( 0.111)   |    3.289 ( 0.689)   |
  1.66- 1.52  |         5    |    1.665 ( 0.209)   |    0.743 ( 0.116)   |    3.486 ( 0.554)   |
  1.48- 1.37  |         5    |    1.778 ( 0.120)   |    0.768 ( 0.094)   |    3.483 ( 1.205)   |
  1.36- 1.33  |         5    |    1.572 ( 0.326)   |    0.802 ( 0.129)   |    2.417 ( 0.701)   |
  1.28- 1.15  |         5    |    1.609 ( 0.293)   |    0.654 ( 0.131)   |    2.636 ( 0.899)   |
  1.14- 1.06  |         5    |    2.080 ( 0.284)   |    0.706 ( 0.078)   |    2.415 ( 0.857)   |
  1.06- 0.86  |         8    |    1.718 ( 0.293)   |    0.661 ( 0.053)   |    2.613 ( 1.086)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.86  |        53    |    1.606 ( 0.352)   |    0.712 ( 0.113)   |    2.950 ( 0.964)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-13.3  |        75    |    1.220 ( 0.402)   |    0.820 ( 0.081)   |    3.566 ( 0.867)   |
 13.3-19.0  |        75    |    1.418 ( 0.581)   |    0.814 ( 0.102)   |    3.358 ( 0.977)   |
 19.0-23.2  |        75    |    1.337 ( 0.559)   |    0.775 ( 0.106)   |    3.182 ( 0.976)   |
 23.3-26.3  |        75    |    1.330 ( 0.513)   |    0.734 ( 0.110)   |    3.100 ( 1.070)   |
 26.4-29.3  |        75    |    1.362 ( 0.503)   |    0.688 ( 0.097)   |    2.995 ( 1.056)   |
 29.3-32.3  |        75    |    1.448 ( 0.563)   |    0.680 ( 0.099)   |    2.830 ( 1.015)   |
 32.4-35.1  |        75    |    1.338 ( 0.612)   |    0.635 ( 0.112)   |    3.163 ( 1.091)   |
 35.1-38.4  |        75    |    1.358 ( 0.525)   |    0.638 ( 0.114)   |    2.504 ( 1.142)   |
 38.4-42.1  |        75    |    1.421 ( 0.554)   |    0.617 ( 0.112)   |    2.894 ( 1.103)   |
 42.2-49.7  |        77    |    1.325 ( 0.476)   |    0.558 ( 0.106)   |    2.552 ( 0.842)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |       752    |    1.356 ( 0.535)   |    0.696 ( 0.134)   |    3.013 ( 1.066)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0023 b=0.96
 e2 dimension: a=-0.0124 b=1.40
 e3 dimension: a=-0.0069 b=1.28

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3706 lp-corr:      2204
Maximum peak integral for reflections I/sig<=    100 - raw:    412146 lp-corr:    142774
Maximum peak integral for reflections I/sig<=  10000 - raw:   2062041 lp-corr:    283103
PROFFITPEAK - Finished at Mon May 08 20:25:56 2017
PROFFITMAIN - Started at Mon May 08 20:25:56 2017
OTKP changes: 750 2 5 4 
OTKP changes: 750 2 5 4 
OTKP changes: 750 2 5 4 
   No constraint
   UB - matrix:
       0.095134    0.057503   -0.043756   (  0.000025    0.000028    0.000010 )
      -0.067456   -0.138646   -0.029760   (  0.000025    0.000028    0.000010 )
      -0.141422    0.104952   -0.015316   (  0.000023    0.000026    0.000009 )
   M - matrix:
       0.033601   -0.000020    0.000011   (  0.000009    0.000007    0.000002 )
      -0.000020    0.033544    0.000003   (  0.000007    0.000010    0.000002 )
       0.000011    0.000003    0.003035   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095134    0.057503   -0.043756   (  0.000025    0.000028    0.000010 )
      -0.067456   -0.138646   -0.029760   (  0.000025    0.000028    0.000010 )
      -0.141422    0.104952   -0.015316   (  0.000023    0.000026    0.000009 )
   M - matrix:
       0.033578    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033578    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003035   (  0.000000    0.000000    0.000001 )
UB fit with 750 obs out of 752 (total:752,skipped:0) (99.73%)
    unit cell:
       3.8695(6)  3.8728(6) 12.876(2)        
      90.015(13) 90.061(13) 89.967(12) 
      V = 192.95(5) 
    unit cell:
       3.87107(16)  3.87107(16) 12.8759(14)       
      90.0         90.0         90.0        
      V = 192.95(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed

*** 3D integration started - run 5 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    178.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
UB fit with 52 obs out of 53 (total:53,skipped:0) (98.11%)
   UB - matrix:
       0.095032    0.057939   -0.043874   (  0.000089    0.000098    0.000039 )
      -0.068011   -0.138485   -0.029951   (  0.000074    0.000082    0.000033 )
      -0.141471    0.105251   -0.015184   (  0.000085    0.000093    0.000037 )
   M - matrix:
       0.033671    0.000035    0.000016   (  0.000031    0.000022    0.000008 )
       0.000035    0.033613    0.000008   (  0.000022    0.000032    0.000008 )
       0.000016    0.000008    0.003053   (  0.000008    0.000008    0.000004 )
    unit cell:
       3.866(2)  3.869(2) 12.838(7)       
      90.04(4)  90.09(4)  90.06(4)  
      V = 191.99(18) 
OTKP changes: 53 1 1 1 
OTKP changes: 53 1 1 1 
OTKP changes: 53 1 1 1 
   No constraint
   UB - matrix:
       0.095164    0.058478   -0.043660   (  0.000095    0.000104    0.000042 )
      -0.067944   -0.138292   -0.029854   (  0.000085    0.000093    0.000037 )
      -0.141241    0.105376   -0.015101   (  0.000084    0.000092    0.000037 )
   M - matrix:
       0.033622    0.000078    0.000006   (  0.000032    0.000024    0.000009 )
       0.000078    0.033648   -0.000016   (  0.000024    0.000034    0.000009 )
       0.000006   -0.000016    0.003025   (  0.000009    0.000009    0.000004 )
   Constraint
   UB - matrix:
       0.095164    0.058478   -0.043660   (  0.000095    0.000104    0.000042 )
      -0.067944   -0.138292   -0.029854   (  0.000085    0.000093    0.000037 )
      -0.141241    0.105376   -0.015101   (  0.000084    0.000092    0.000037 )
   M - matrix:
       0.033577    0.000000    0.000000   (  0.000015    0.000000    0.000000 )
       0.000000    0.033577    0.000000   (  0.000000    0.000015    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000005 )
UB fit with 53 obs out of 53 (total:53,skipped:0) (100.00%)
    unit cell:
       3.868(2)  3.867(2) 12.895(8)       
      89.91(5)  90.04(5)  90.13(4)  
      V = 192.89(19) 
    unit cell:
       3.8733(9)  3.8733(9) 12.857(10)       
      90.0       90.0       90.0       
      V = 192.89(17) 
Run 5 Omega scan: (-100.000 - -75.000,25 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
HKL list info: 303 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 5) *******
   No constraint
   UB - matrix:
       0.095164    0.058478   -0.043660   (  0.000095    0.000104    0.000042 )
      -0.067944   -0.138292   -0.029854   (  0.000085    0.000093    0.000037 )
      -0.141241    0.105376   -0.015101   (  0.000084    0.000092    0.000037 )
   M - matrix:
       0.033622    0.000078    0.000006   (  0.000032    0.000024    0.000009 )
       0.000078    0.033648   -0.000016   (  0.000024    0.000034    0.000009 )
       0.000006   -0.000016    0.003025   (  0.000009    0.000009    0.000004 )
   Constraint
   UB - matrix:
       0.095164    0.058478   -0.043660   (  0.000095    0.000104    0.000042 )
      -0.067944   -0.138292   -0.029854   (  0.000085    0.000093    0.000037 )
      -0.141241    0.105376   -0.015101   (  0.000084    0.000092    0.000037 )
   M - matrix:
       0.033577    0.000000    0.000000   (  0.000015    0.000000    0.000000 )
       0.000000    0.033577    0.000000   (  0.000000    0.000015    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000005 )
UB fit with 53 obs out of 53 (total:53,skipped:0) (100.00%)
    unit cell:
       3.868(2)  3.867(2) 12.895(8)       
      89.91(5)  90.04(5)  90.13(4)  
      V = 192.89(19) 
    unit cell:
       3.8733(9)  3.8733(9) 12.857(10)       
      90.0       90.0       90.0       
      V = 192.89(17) 
*** End best per run unit cell (run 5) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    178.06 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095214    0.057593   -0.043804   (  0.000026    0.000029    0.000011 )
      -0.067522   -0.138858   -0.029813   (  0.000026    0.000030    0.000011 )
      -0.141589    0.105086   -0.015322   (  0.000025    0.000028    0.000010 )
   M - matrix:
       0.033672   -0.000019    0.000012   (  0.000009    0.000007    0.000002 )
      -0.000019    0.033642    0.000007   (  0.000007    0.000011    0.000003 )
       0.000012    0.000007    0.003042   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095214    0.057593   -0.043804   (  0.000026    0.000029    0.000011 )
      -0.067522   -0.138858   -0.029813   (  0.000026    0.000030    0.000011 )
      -0.141589    0.105086   -0.015322   (  0.000025    0.000028    0.000010 )
   M - matrix:
       0.033654    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033654    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 750 obs out of 752 (total:752,skipped:0) (99.73%)
    unit cell:
       3.8654(6)  3.8672(6) 12.859(2)        
      90.039(14) 90.066(13) 89.967(13) 
      V = 192.22(5) 
    unit cell:
       3.8667(2)  3.8667(2) 12.857(2)       
      90.0       90.0       90.0      
      V = 192.22(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
2199 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:25:58 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -75.000,25 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=114027.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=511.4783 max=28889.4277
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      164     395     557     681     773    1048    1454    1840    2080    2181    2198
Percent      7.5    18.0    25.3    31.0    35.2    47.7    66.2    83.7    94.6    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2195     99.82 (completely separated)
 10- 20            4      0.18
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2199    100.00%
Overall                   0.21% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    458909           219       1095375.24          73.28     100.00
    457487-    209689           219        305169.87          36.59     100.00
    209047-    111553           219        145016.01          23.50     100.00
    110900-     65645           219         86972.64          16.18     100.00
     65538-     37683           219         50562.22          10.78     100.00
     37616-     21892           219         29699.93           7.71      97.72
     21870-     10773           219         16018.35           4.56      67.58
     10651-      5206           219          7689.15           2.34      25.11
      5199-      1012           219          3091.34           0.95       2.28
      1008-    -10333           227         -1591.08          -0.39       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2198        173162.00          17.48      69.02
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           219        571358.51          48.56       85.39
      1.87-      1.60           219        223443.18          25.73       85.84
      1.60-      1.34           219        280841.20          24.46       85.84
      1.34-      1.21           219        114902.38          15.52       71.69
      1.21-      1.10           219        191102.37          21.52       83.56
      1.10-      1.02           219        127056.28          14.94       84.02
      1.02-      0.93           219         72563.24           8.38       59.82
      0.93-      0.87           219         57522.29           6.81       52.05
      0.87-      0.82           219         69335.76           6.27       50.23
      0.82-      0.73           227         28769.41           3.20       33.04
------------------------------------------------------------------------------------
      6.42-      0.73          2198        173162.00          17.48       69.02
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:25:58 2017
Sorting 2198 observations
117 unique observations with >     7.00 F2/sig(F2)
2198 observations in 5 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      22     402
Total number of frames 402
Maximum number of 117 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
2198 observations in 5 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      16      99
    5       0       5     105
Total number of frames 105
Number of detector regions 16
Observations within the detector region: min=52 (region #14), max=235 (region #4), average=137.4
1220 observations >     7.00 F2/sig(F2)
1220 observations in 5 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      15      98
    5       0       5     104
Total number of frames 104
Observations within the detector region: min=30 (region #14), max=132 (region #9), average=76.3
Removing 'redundancy=1' reflections
Average redundancy: 9.2 (Out of 1220 removed 15 = 1205, unique = 131)
1205 observations in 5 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      15      98
    5       0       5     104
Total number of frames 104
Observations within the detector region: min=30 (region #14), max=131 (region #9), average=75.3
131 unique data precomputed (should be 131)
131 unique data with 1205 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 9.2 (Out of 1205 removed 0 = 1205, unique = 131)
131 unique data precomputed (should be 131)
131 unique data with 1205 observations
RMS deviation of equivalent data = 0.23017
Rint = 0.15934
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15374,  wR=   0.23217
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.15017,  wR=   0.22501,  Acormin=0.758,  Acormax=1.288, Acor_av=0.918
 F test:    Probability=0.755, F=     1.043
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.14106,  wR=   0.21836,  Acormin=0.691,  Acormax=1.366, Acor_av=0.928
 F test:    Probability=0.996, F=     1.179
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13593,  wR=   0.21318,  Acormin=0.526,  Acormax=1.565, Acor_av=0.801
 F test:    Probability=0.867, F=     1.071
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12813,  wR=   0.20660,  Acormin=0.535,  Acormax=1.602, Acor_av=0.810
 F test:    Probability=0.999, F=     1.202
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12755,  wR=   0.20620,  Acormin=0.516,  Acormax=1.617, Acor_av=0.781
 F test:    Probability=0.516, F=     1.002
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12943,  wR=   0.19459,  Acormin=0.399,  Acormax=1.771, Acor_av=0.734
 F test:    Probability=0.000, F=     0.971
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11845,  wR=   0.18673,  Acormin=0.391,  Acormax=1.695, Acor_av=0.743
 F test:    Probability=0.990, F=     1.156
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11889,  wR=   0.18557,  Acormin=0.388,  Acormax=1.753, Acor_av=0.719
 F test:    Probability=0.982, F=     1.139
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.12435,  wR=   0.18893,  Acormin=0.168,  Acormax=1.560, Acor_av=0.526
 F test:    Probability=0.685, F=     1.030
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10934,  wR=   0.17559,  Acormin=0.336,  Acormax=1.740, Acor_av=0.698
 F test:    Probability=1.000, F=     1.338
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11200,  wR=   0.17895,  Acormin=0.292,  Acormax=1.637, Acor_av=0.650
 F test:    Probability=1.000, F=     1.272
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09440,  wR=   0.16423,  Acormin=0.227,  Acormax=0.787, Acor_av=0.399
 F test:    Probability=1.000, F=     1.778
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09010,  wR=   0.15727,  Acormin=0.234,  Acormax=0.910, Acor_av=0.415
 F test:    Probability=1.000, F=     1.930
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08861,  wR=   0.15319,  Acormin=0.233,  Acormax=1.109, Acor_av=0.428
 F test:    Probability=1.000, F=     1.966

Final absorption model (ne=4, no=1):
   Rint=   0.12813, Acormin=0.535, Acormax=1.602, Acor_av=0.810

Combined refinement in use
Rint:    0.16973
There are 104 active scales (one needs to be fixed)
Refinement control: frame scale #68 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00576
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 144 pars with 10440 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23017
Using Levenberg-Marquardt:    0.00010
New wR=   0.13991
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15934 with corrections    0.09264
Rint for all data:        0.16973 with corrections    0.10491
2 observations identified as outliers and rejected
Cycle 2
wR=   0.13507
Using Levenberg-Marquardt:    0.00001
New wR=   0.13239
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15664 with corrections    0.09106
Rint for all data:        0.16973 with corrections    0.10544
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13239
Using Levenberg-Marquardt:    0.00000
New wR=   0.13095
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15664 with corrections    0.08989
Rint for all data:        0.16973 with corrections    0.10431
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13095
Using Levenberg-Marquardt:    0.00000
New wR=   0.13119
Using Levenberg-Marquardt:    0.00000
New wR=   0.13119
Using Levenberg-Marquardt:    0.00001
New wR=   0.13119
Using Levenberg-Marquardt:    0.00010
New wR=   0.13119
Using Levenberg-Marquardt:    0.00100
New wR=   0.13118
Using Levenberg-Marquardt:    0.01000
New wR=   0.13115
Using Levenberg-Marquardt:    0.10000
New wR=   0.13105
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15664 with corrections    0.09013
Rint for all data:        0.16973 with corrections    0.10457
Final wR=   0.13105
Final frame scales: Min=  0.7633 Max=  1.6085
Final detector scales: Min=  0.8661 Max=  1.0191
Final absorption correction factors: Amin=  0.4665 Amax=  1.5248
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-11861.5811 max=3842074.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=384.3824 max=28814.5000

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/5 frame:2/111
2198 reflections read from tmp file
345 reflections are rejected (319 as outliers, 26 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     21     28     10     18     34     39     33     14     53

Initial Chi^2=   1.84888
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.91237
Current error model SIG(F2)^2 = 240.07*I_RAW +  51.53*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97808
Current error model SIG(F2)^2 = 188.75*I_RAW +  82.06*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99608
Current error model SIG(F2)^2 = 177.23*I_RAW +  90.30*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99918
Current error model SIG(F2)^2 = 174.84*I_RAW +  92.34*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99982
Current error model SIG(F2)^2 = 174.32*I_RAW +  92.80*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99982
Final error model SIG(F2)^2 = 174.32*I_RAW +  92.80*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3842075-    431885           219        981299.22          36.51     100.00
    431708-    190273           219        292113.40          17.99     100.00
    188597-    109030           219        136049.67          12.45     100.00
    108703-     61608           219         84735.02           8.70     100.00
     61537-     38225           219         48821.95           6.23      99.54
     38147-     22592           219         29521.19           4.83      90.41
     22478-     10714           219         16165.24           3.21      47.03
     10698-      5205           219          7634.32           2.03       8.22
      5195-       927           219          3127.22           1.06       0.91
       922-    -11862           227         -1702.21          -0.46       0.00
------------------------------------------------------------------------------------
   3842075-    -11862          2198        159188.77           9.22      64.38
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           219        497957.91          24.51       85.39
      1.87-      1.60           219        204190.01          13.27       77.17
      1.60-      1.34           219        262612.16          12.71       81.28
      1.34-      1.21           219        108942.39           8.18       68.04
      1.21-      1.10           219        180423.58          11.23       79.00
      1.10-      1.02           219        121969.62           7.99       75.80
      1.02-      0.93           219         72517.23           4.77       56.62
      0.93-      0.87           219         55093.93           3.94       49.32
      0.87-      0.82           219         64535.34           3.72       42.92
      0.82-      0.73           227         28422.40           2.16       29.52
------------------------------------------------------------------------------------
      6.42-      0.73          2198        159188.77           9.22       64.38
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           219        497957.91          24.51       85.39
      6.42-      1.60           438        351073.96          18.89       81.28
      6.42-      1.34           657        321586.69          16.83       81.28
      6.42-      1.21           876        268425.62          14.66       77.97
      6.42-      1.10          1095        250825.21          13.98       78.17
      6.42-      1.02          1314        229349.28          12.98       77.78
      6.42-      0.93          1533        206944.70          11.81       74.76
      6.42-      0.87          1752        187963.36          10.82       71.58
      6.42-      0.82          1971        174249.13          10.03       68.39
      6.42-      0.73          2198        159188.77           9.22       64.38
------------------------------------------------------------------------------------
      6.42-      0.73          2198        159188.77           9.22       64.38
 
Scale applied to data: s=0.260 (maximum obs:3842074.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.105; Rsigma      0.061:  data 2198  -> merged 277
With outlier rejection...
Rint      0.092; Rsigma      0.062:  data 2160  -> merged 277
Rejected total: 38, method kkm 33, method Blessing 5

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727351, 6.428304


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.90 -    1.87       20       21    11.95    95.24      239
   1.85 -    1.44       21       21    15.43   100.00      324
   1.43 -    1.24       21       21    11.67   100.00      245
   1.23 -    1.14       21       21    10.90   100.00      229
   1.12 -    1.04       21       21    10.14   100.00      213
   1.04 -    0.96       21       21     7.62   100.00      160
   0.96 -    0.92       21       21     6.81   100.00      143
   0.92 -    0.88       21       21     7.05   100.00      148
   0.88 -    0.85       21       21     6.76   100.00      142
   0.84 -    0.80       29       29     6.21   100.00      180
 ---------------------------------------------------------------
  12.90 -    0.80      217      218     9.32    99.54     2023
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:25:59 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865393   3.867161  12.859423  90.0386  90.0662  89.9668 

    2160 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    9.12


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1074   1091   1079   1080   1622   1453   1451   2160


N (int>3sigma) =      0    691    705    762    620   1079    920    925   1386


Mean intensity =    0.0   41.1   40.2   29.6   16.0   37.0   42.1   42.5   40.8


Mean int/sigma =    0.0    9.4    9.3    8.5    5.4    9.1    9.1    9.2    9.1

Lattice type: P chosen          Volume:       192.22

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.867   12.859   89.96   89.93   89.97 

Niggli form:     a.a =    14.941      b.b =    14.955      c.c =   165.365
                 b.c =     0.034      a.c =     0.057      a.b =     0.009 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.068    TETRAGONAL P-lattice R(int) = 0.092 [  1883] Vol =    192.2
Cell:    3.865   3.867  12.859   89.96   89.93   89.97    Volume:       192.22
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.070  ORTHORHOMBIC C-lattice R(int) = 0.091 [  1840] Vol =    384.4
Cell:    5.469   5.466  12.859   90.02   89.93   89.97    Volume:       384.45
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.067  ORTHORHOMBIC P-lattice R(int) = 0.090 [  1824] Vol =    192.2
Cell:    3.865   3.867  12.859   89.96   89.93   89.97    Volume:       192.22
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.028    MONOCLINIC C-lattice R(int) = 0.089 [  1628] Vol =    192.2
Cell:    5.469   5.466  12.859   90.02   90.07   90.03    Volume:       384.45
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.033    MONOCLINIC C-lattice R(int) = 0.089 [  1628] Vol =    192.2
Cell:    5.469   5.466  12.859   89.98   90.07   89.97    Volume:       384.45
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.035    MONOCLINIC P-lattice R(int) = 0.088 [  1617] Vol =    192.2
Cell:    3.865   3.867  12.859   90.04   90.07   89.97    Volume:       192.22
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.066    MONOCLINIC P-lattice R(int) = 0.087 [  1657] Vol =    192.2
Cell:    3.865  12.859   3.867   89.96   90.03   90.07    Volume:       192.22
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.058    MONOCLINIC P-lattice R(int) = 0.088 [  1614] Vol =    192.2
Cell:    3.867   3.865  12.859   90.07   90.04   89.97    Volume:       192.22
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.083 [  1265] Vol =    192.2
Cell:    3.865   3.867  12.859   89.96   89.93   89.97    Volume:       192.22
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1074   1091   1079   1080   1622   1451   1453   2160


N (int>3sigma) =      0    691    705    762    620   1079    925    920   1386


Mean intensity =    0.0   41.1   40.2   29.6   16.0   37.0   42.5   42.1   40.8


Mean int/sigma =    0.0    9.4    9.3    8.5    5.4    9.1    9.2    9.1    9.1


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.092 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        17    25    58    18   354   327   327   231
 N I>3s   11    17     0     0   268   221   205   138
 <I>    53.1  45.7  -0.1   0.2  39.5  47.0  18.8  29.2
 <I/s>   9.7  10.3  -0.1   0.3  11.6  11.9   6.4   7.2


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.092     1836
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.093     1904

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865393   3.867161  12.859423  89.9614  89.9338  89.9668
ZERR    1.00   0.000614   0.000634   0.002221   0.0136   0.0134   0.0131
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3571728-  318275      299      286       27   10.6    814987.06    32.50    0.066    0.077
   312307-  121572      243      236       27    8.7    210741.05    15.04    0.109    0.122
   120712-   77092      267      264       27    9.8    104327.50    10.10    0.125    0.156
    74776-   44897      215      209       27    7.7     57586.88     7.02    0.174    0.199
    44285-   28624      207      201       27    7.4     36198.94     4.59    0.222    0.253
    28337-   17362      197      197       27    7.3     23701.11     4.25    0.280    0.338
    16960-    8782      198      198       27    7.3     12412.01     2.79    0.262    0.326
     8720-    4382      190      189       27    7.0      6006.23     1.68    0.374    0.530
     3788-    1374      169      169       27    6.3      2477.10     0.66    0.748    1.012
     1269-   -7308      213      211       34    6.2      -573.69    -0.14    0.954    2.921
------------------------------------------------------------------------------------------
  3571728-   -7308     2198     2160      277    7.8    156590.16     9.12    0.092    0.113
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      345      340       27            12.6    376363.13    20.32    0.054    0.064     0.028
1.69-1.29      382      379       27            14.0    222900.59    11.77    0.084    0.092     0.046
1.29-1.15      294      292       27            10.8    116462.66     8.44    0.133    0.165     0.077
1.14-1.03      286      277       27            10.3    167930.38     9.87    0.125    0.155     0.072
1.02-0.94      194      187       27             6.9     62560.81     4.45    0.165    0.153     0.133
0.94-0.89      200      196       27             7.3     63212.61     4.58    0.170    0.204     0.146
0.89-0.84      181      179       27             6.6     64173.05     3.76    0.108    0.099     0.137
0.84-0.80      171      169       27             6.3     31299.65     2.28    0.163    0.193     0.228
0.80-0.77       81       80       27             3.0     25018.06     2.07    0.202    0.230     0.287
0.76-0.73       64       61       34             1.8     39369.61     2.81    0.125    0.125     0.225
------------------------------------------------------------------------------------------------------
 inf-0.73     2198     2160      277             7.8    156590.16     9.12    0.092    0.113     0.062
 inf-0.80     2057     2023      217             9.3    165442.48     9.59    0.091    0.110     0.059
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      340       28       27   96.4     12.6    376363.13    76.71    0.054    0.009
1.69-1.29      379       27       27  100.0     14.0    222900.59    43.48    0.084    0.015
1.29-1.15      292       27       27  100.0     10.8    116462.66    27.90    0.133    0.025
1.14-1.03      277       27       27  100.0     10.3    167930.38    32.42    0.125    0.024
1.02-0.94      187       27       27  100.0      6.9     62560.81    11.69    0.165    0.047
0.94-0.89      196       27       27  100.0      7.3     63212.61    12.60    0.170    0.059
0.89-0.84      179       27       27  100.0      6.6     64173.05     9.37    0.108    0.047
0.84-0.80      169       27       27  100.0      6.3     31299.65     5.70    0.163    0.098
0.80-0.77       80       27       27  100.0      3.0     25018.06     4.04    0.202    0.167
0.76-0.73       61       46       34   73.9      1.8     39369.61     4.04    0.125    0.144
--------------------------------------------------------------------------------------------
 inf-0.73     2160      290      277   95.5      7.8    156590.16    31.28    0.092    0.029
 inf-0.80     2023      218      217   99.5      9.3    165442.48    33.15    0.091    0.024
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095214    0.057593   -0.043804   (  0.000026    0.000029    0.000011 )
      -0.067522   -0.138858   -0.029813   (  0.000026    0.000030    0.000011 )
      -0.141589    0.105086   -0.015322   (  0.000025    0.000028    0.000010 )
   M - matrix:
       0.033672   -0.000019    0.000012   (  0.000009    0.000007    0.000002 )
      -0.000019    0.033642    0.000007   (  0.000007    0.000011    0.000003 )
       0.000012    0.000007    0.003042   (  0.000002    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095214    0.057593   -0.043804   (  0.000026    0.000029    0.000011 )
      -0.067522   -0.138858   -0.029813   (  0.000026    0.000030    0.000011 )
      -0.141589    0.105086   -0.015322   (  0.000025    0.000028    0.000010 )
   M - matrix:
       0.033654    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033654    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8654(6)  3.8672(6) 12.859(2)        
      90.039(14) 90.066(13) 89.967(13) 
      V = 192.22(5) 
    unit cell:
       3.8667(2)  3.8667(2) 12.857(2)       
      90.0       90.0       90.0      
      V = 192.22(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -75.000,25 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=114027.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=511.4783 max=28889.4277
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      328     790    1114    1362    1546    2096    2908    3680    4160    4362    4396
Percent      7.5    18.0    25.3    31.0    35.2    47.7    66.2    83.7    94.6    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2195     99.82 (completely separated)
 10- 20            4      0.18
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2199    100.00%
Overall                   0.21% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    458909           219       1095375.24          73.28     100.00
    457487-    209689           219        305169.87          36.59     100.00
    209047-    111553           219        145016.01          23.50     100.00
    110900-     65645           219         86972.64          16.18     100.00
     65538-     37683           219         50562.22          10.78     100.00
     37616-     21892           219         29699.93           7.71      97.72
     21870-     10773           219         16018.35           4.56      67.58
     10651-      5206           219          7689.15           2.34      25.11
      5199-      1012           219          3091.34           0.95       2.28
      1008-    -10333           227         -1591.08          -0.39       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2198        173162.00          17.48      69.02
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           219        571358.51          48.56       85.39
      1.87-      1.60           219        223443.18          25.73       85.84
      1.60-      1.34           219        280841.20          24.46       85.84
      1.34-      1.21           219        114902.38          15.52       71.69
      1.21-      1.10           219        191102.37          21.52       83.56
      1.10-      1.02           219        127056.28          14.94       84.02
      1.02-      0.93           219         72563.24           8.38       59.82
      0.93-      0.87           219         57522.29           6.81       52.05
      0.87-      0.82           219         69335.76           6.27       50.23
      0.82-      0.73           227         28769.41           3.20       33.04
------------------------------------------------------------------------------------
      6.42-      0.73          2198        173162.00          17.48       69.02
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:25:59 2017
Sorting 2198 observations
90 unique observations with >     7.00 F2/sig(F2)
2198 observations in 5 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      22     402
Total number of frames 402
Maximum number of 90 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2198 observations in 5 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0       4      84
Total number of frames 84
Number of detector regions 16
Observations within the detector region: min=52 (region #14), max=235 (region #4), average=137.4
1220 observations >     7.00 F2/sig(F2)
1220 observations in 5 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0       4      84
Total number of frames 84
Observations within the detector region: min=30 (region #14), max=132 (region #9), average=76.3
Removing 'redundancy=1' reflections
Average redundancy: 11.9 (Out of 1220 removed 11 = 1209, unique = 102)
1209 observations in 5 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0       4      84
Total number of frames 84
Observations within the detector region: min=30 (region #14), max=131 (region #9), average=75.6
102 unique data precomputed (should be 102)
102 unique data with 1209 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 11.9 (Out of 1209 removed 0 = 1209, unique = 102)
102 unique data precomputed (should be 102)
102 unique data with 1209 observations
RMS deviation of equivalent data = 0.23458
Rint = 0.15950
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15450,  wR=   0.23269
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.15061,  wR=   0.22627,  Acormin=0.762,  Acormax=1.289, Acor_av=0.918
 F test:    Probability=0.780, F=     1.048
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.14115,  wR=   0.21978,  Acormin=0.694,  Acormax=1.368, Acor_av=0.928
 F test:    Probability=0.998, F=     1.189
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13679,  wR=   0.21546,  Acormin=0.526,  Acormax=1.563, Acor_av=0.801
 F test:    Probability=0.827, F=     1.059
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12861,  wR=   0.20904,  Acormin=0.535,  Acormax=1.600, Acor_av=0.809
 F test:    Probability=0.998, F=     1.195
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12848,  wR=   0.20940,  Acormin=0.520,  Acormax=1.575, Acor_av=0.779
 F test:    Probability=0.000, F=     0.996
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.13033,  wR=   0.19770,  Acormin=0.399,  Acormax=1.766, Acor_av=0.732
 F test:    Probability=0.000, F=     0.965
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11948,  wR=   0.19014,  Acormin=0.392,  Acormax=1.684, Acor_av=0.741
 F test:    Probability=0.987, F=     1.145
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.12135,  wR=   0.18974,  Acormin=0.384,  Acormax=1.731, Acor_av=0.713
 F test:    Probability=0.945, F=     1.103
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.12740,  wR=   0.19414,  Acormin=0.154,  Acormax=1.567, Acor_av=0.515
 F test:    Probability=0.000, F=     0.990
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.11179,  wR=   0.17875,  Acormin=0.336,  Acormax=1.779, Acor_av=0.698
 F test:    Probability=1.000, F=     1.291
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11503,  wR=   0.18255,  Acormin=0.284,  Acormax=1.673, Acor_av=0.649
 F test:    Probability=0.999, F=     1.215
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09509,  wR=   0.16630,  Acormin=0.221,  Acormax=0.744, Acor_av=0.385
 F test:    Probability=1.000, F=     1.767
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09171,  wR=   0.15952,  Acormin=0.224,  Acormax=0.876, Acor_av=0.401
 F test:    Probability=1.000, F=     1.880
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.09050,  wR=   0.15531,  Acormin=0.217,  Acormax=1.069, Acor_av=0.414
 F test:    Probability=1.000, F=     1.902

Final absorption model (ne=4, no=1):
   Rint=   0.12861, Acormin=0.535, Acormax=1.600, Acor_av=0.809

Combined refinement in use
Rint:    0.17040
There are 84 active scales (one needs to be fixed)
Refinement control: frame scale #38 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00575
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 124 pars with 7750 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23458
Using Levenberg-Marquardt:    0.00010
New wR=   0.14599
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15950 with corrections    0.09476
Rint for all data:        0.17040 with corrections    0.10742
2 observations identified as outliers and rejected
Cycle 2
wR=   0.14008
Using Levenberg-Marquardt:    0.00001
New wR=   0.13710
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15747 with corrections    0.09371
Rint for all data:        0.17040 with corrections    0.10836
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13710
Using Levenberg-Marquardt:    0.00000
New wR=   0.13540
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15747 with corrections    0.09304
Rint for all data:        0.17040 with corrections    0.10754
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13540
Using Levenberg-Marquardt:    0.00000
New wR=   0.13554
Using Levenberg-Marquardt:    0.00000
New wR=   0.13554
Using Levenberg-Marquardt:    0.00001
New wR=   0.13554
Using Levenberg-Marquardt:    0.00010
New wR=   0.13553
Using Levenberg-Marquardt:    0.00100
New wR=   0.13552
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15747 with corrections    0.09343
Rint for all data:        0.17040 with corrections    0.10797
Final wR=   0.13552
Final frame scales: Min=  0.9432 Max=  1.8552
Final detector scales: Min=  0.8630 Max=  1.0234
Final absorption correction factors: Amin=  0.4962 Amax=  1.5598
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-12613.7012 max=3762516.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=394.9878 max=28217.8379

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/5 frame:2/111
2198 reflections read from tmp file
342 reflections are rejected (328 as outliers, 14 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     14     19     11     11     20     17     10      8     81

Initial Chi^2=   1.79559
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.95790
Current error model SIG(F2)^2 = 220.16*I_RAW +  57.13*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99007
Current error model SIG(F2)^2 = 193.85*I_RAW +  76.08*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99802
Current error model SIG(F2)^2 = 187.88*I_RAW +  80.89*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99956
Current error model SIG(F2)^2 = 186.56*I_RAW +  82.06*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99990
Current error model SIG(F2)^2 = 186.26*I_RAW +  82.33*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99990
Final error model SIG(F2)^2 = 186.26*I_RAW +  82.33*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3762517-    432163           219        976372.59          35.39     100.00
    431367-    188447           219        290892.03          17.42     100.00
    188078-    108350           219        136313.52          12.04     100.00
    108210-     61467           219         84741.39           8.52     100.00
     61387-     37947           219         48549.48           6.03      99.09
     37902-     22557           219         29434.71           4.74      89.95
     22552-     10683           219         16098.22           3.18      46.58
     10498-      5229           219          7637.42           2.00       7.31
      5205-       935           219          3123.23           1.09       1.37
       899-    -12614           227         -1702.48          -0.46       0.00
------------------------------------------------------------------------------------
   3762517-    -12614          2198        158560.58           8.96      64.19
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           219        494487.04          23.74       85.39
      1.87-      1.60           219        204846.79          12.87       76.71
      1.60-      1.34           219        261176.94          12.34       81.28
      1.34-      1.21           219        109149.91           7.95       67.58
      1.21-      1.10           219        180072.41          10.91       79.00
      1.10-      1.02           219        121127.48           7.78       75.80
      1.02-      0.93           219         72576.73           4.65       56.62
      0.93-      0.87           219         54835.72           3.85       49.32
      0.87-      0.82           219         63723.36           3.64       42.47
      0.82-      0.73           227         28365.36           2.12       29.07
------------------------------------------------------------------------------------
      6.42-      0.73          2198        158560.58           8.96       64.19
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           219        494487.04          23.74       85.39
      6.42-      1.60           438        349666.91          18.31       81.05
      6.42-      1.34           657        320170.25          16.32       81.13
      6.42-      1.21           876        267415.17          14.23       77.74
      6.42-      1.10          1095        249946.62          13.56       77.99
      6.42-      1.02          1314        228476.76          12.60       77.63
      6.42-      0.93          1533        206205.33          11.46       74.62
      6.42-      0.87          1752        187284.13          10.51       71.46
      6.42-      0.82          1971        173555.15           9.75       68.24
      6.42-      0.73          2198        158560.58           8.96       64.19
------------------------------------------------------------------------------------
      6.42-      0.73          2198        158560.58           8.96       64.19
 
Scale applied to data: s=0.266 (maximum obs:3762516.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.108; Rsigma      0.063:  data 2198  -> merged 205
With outlier rejection...
Rint      0.097; Rsigma      0.062:  data 2169  -> merged 205
Rejected total: 29, method kkm 21, method Blessing 8

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727351, 6.428305


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.90 -    2.14       15       16    11.27    93.75      169
   2.08 -    1.60       16       16    18.44   100.00      295
   1.55 -    1.29       16       16    15.94   100.00      255
   1.29 -    1.18       16       16    15.31   100.00      245
   1.17 -    1.07       16       16    12.88   100.00      206
   1.06 -    0.97       16       16    13.94   100.00      223
   0.97 -    0.93       16       16     9.88   100.00      158
   0.93 -    0.88       16       16     9.25   100.00      148
   0.88 -    0.84       16       16    10.38   100.00      166
   0.84 -    0.80       19       19     8.79   100.00      167
 ---------------------------------------------------------------
  12.90 -    0.80      162      163    12.54    99.39     2032
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:25:59 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865393   3.867161  12.859423  90.0386  90.0662  89.9668 

    2160 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    9.12


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1074   1091   1079   1080   1622   1453   1451   2160


N (int>3sigma) =      0    691    705    762    620   1079    920    925   1386


Mean intensity =    0.0   41.1   40.2   29.6   16.0   37.0   42.1   42.5   40.8


Mean int/sigma =    0.0    9.4    9.3    8.5    5.4    9.1    9.1    9.2    9.1

Lattice type: P chosen          Volume:       192.22

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.867   12.859   89.96   89.93   89.97 

Niggli form:     a.a =    14.941      b.b =    14.955      c.c =   165.365
                 b.c =     0.034      a.c =     0.057      a.b =     0.009 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.068    TETRAGONAL P-lattice R(int) = 0.092 [  1883] Vol =    192.2
Cell:    3.865   3.867  12.859   89.96   89.93   89.97    Volume:       192.22
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.070  ORTHORHOMBIC C-lattice R(int) = 0.091 [  1840] Vol =    384.4
Cell:    5.469   5.466  12.859   90.02   89.93   89.97    Volume:       384.45
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.067  ORTHORHOMBIC P-lattice R(int) = 0.090 [  1824] Vol =    192.2
Cell:    3.865   3.867  12.859   89.96   89.93   89.97    Volume:       192.22
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.028    MONOCLINIC C-lattice R(int) = 0.089 [  1628] Vol =    192.2
Cell:    5.469   5.466  12.859   90.02   90.07   90.03    Volume:       384.45
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.033    MONOCLINIC C-lattice R(int) = 0.089 [  1628] Vol =    192.2
Cell:    5.469   5.466  12.859   89.98   90.07   89.97    Volume:       384.45
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.035    MONOCLINIC P-lattice R(int) = 0.088 [  1617] Vol =    192.2
Cell:    3.865   3.867  12.859   90.04   90.07   89.97    Volume:       192.22
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.066    MONOCLINIC P-lattice R(int) = 0.087 [  1657] Vol =    192.2
Cell:    3.865  12.859   3.867   89.96   90.03   90.07    Volume:       192.22
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.058    MONOCLINIC P-lattice R(int) = 0.088 [  1614] Vol =    192.2
Cell:    3.867   3.865  12.859   90.07   90.04   89.97    Volume:       192.22
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.083 [  1265] Vol =    192.2
Cell:    3.865   3.867  12.859   89.96   89.93   89.97    Volume:       192.22
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1074   1091   1079   1080   1622   1451   1453   2160


N (int>3sigma) =      0    691    705    762    620   1079    925    920   1386


Mean intensity =    0.0   41.1   40.2   29.6   16.0   37.0   42.5   42.1   40.8


Mean int/sigma =    0.0    9.4    9.3    8.5    5.4    9.1    9.2    9.1    9.1


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.092 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        17    25    58    18   354   327   327   231
 N I>3s   11    17     0     0   268   221   205   138
 <I>    53.1  45.7  -0.1   0.2  39.5  47.0  18.8  29.2
 <I/s>   9.7  10.3  -0.1   0.3  11.6  11.9   6.4   7.2


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.092     1836
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.093     1904

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865393   3.867161  12.859423  89.9614  89.9338  89.9668
ZERR    1.00   0.000614   0.000634   0.002221   0.0136   0.0134   0.0131
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3498311-  286347      327      320       25   12.8    773331.06    30.36    0.074    0.087
   278481-  114495      271      260       25   10.4    181516.53    13.37    0.103    0.120
   113502-   57350      324      316       25   12.6     88232.85     8.75    0.155    0.221
    55320-   30122      300      299       25   12.0     40820.06     5.28    0.227    0.286
    30118-   12697      283      283       25   11.3     21964.27     4.00    0.240    0.304
    12312-    6021      209      208       25    8.3      8983.63     2.08    0.327    0.436
     5911-    2203      205      205       25    8.2      4046.26     1.17    0.523    0.789
     2146-   -5296      279      278       30    9.3       110.04     0.04    0.937    3.041
------------------------------------------------------------------------------------------
  3498311-   -5296     2198     2169      205   10.6    158456.24     8.92    0.097    0.120
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      345      340       25            13.6    379590.94    19.82    0.059    0.068     0.029
1.69-1.27      408      405       25            16.2    216077.69    11.26    0.089    0.102     0.048
1.26-1.07      380      375       25            15.0    149080.03     9.29    0.132    0.187     0.072
1.07-0.96      325      320       25            12.8    110936.19     6.87    0.141    0.163     0.094
0.96-0.89      243      240       25             9.6     56176.89     4.07    0.198    0.251     0.157
0.89-0.83      245      243       25             9.7     64536.11     3.65    0.109    0.121     0.137
0.82-0.77      166      164       25             6.6     23685.52     1.92    0.213    0.217     0.288
0.77-0.73       86       82       30             2.7     32505.46     2.36    0.170    0.180     0.251
------------------------------------------------------------------------------------------------------
 inf-0.73     2198     2169      205            10.6    158456.24     8.92    0.097    0.120     0.062
 inf-0.80     2057     2032      162            12.5    167402.09     9.38    0.096    0.117     0.060
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      340       26       25   96.2     13.6    379590.94    77.67    0.059    0.009
1.69-1.27      405       25       25  100.0     16.2    216077.69    50.41    0.089    0.015
1.26-1.07      375       25       25  100.0     15.0    149080.03    38.17    0.132    0.020
1.07-0.96      320       25       25  100.0     12.8    110936.19    27.00    0.141    0.029
0.96-0.89      240       25       25  100.0      9.6     56176.89    13.61    0.198    0.057
0.89-0.83      243       25       25  100.0      9.7     64536.11    11.26    0.109    0.045
0.82-0.77      164       25       25  100.0      6.6     23685.52     5.06    0.213    0.114
0.77-0.73       82       34       30   88.2      2.7     32505.46     4.15    0.170    0.149
--------------------------------------------------------------------------------------------
 inf-0.73     2169      210      205   97.6     10.6    158456.24    35.48    0.097    0.025
 inf-0.80     2032      163      162   99.4     12.5    167402.09    37.58    0.096    0.021
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:27:50 2017)
ID: 2156; threads 26; handles 891; mem 412052.00 (811488.00)kB; time: 2d 21h 52m 33s

MEMORY INFO: Memory PF:979.0, Ph:991.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.3,peak PF: 507.8, WS: 226.0, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:27:50 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000026    0.000029    0.000011 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000030    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000025    0.000028    0.000010 )
      3.86872 (    0.00061 )     3.86925 (    0.00064 )    12.88557 (    0.00222 )
     89.93104 (    0.01370 )    89.70881 (    0.01341 )    89.99474 (    0.01310 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
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DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_crystal.ini_report)
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DELETE INFO: Deleting rrprof file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
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DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:27:50 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000026    0.000029    0.000011 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000030    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000025    0.000028    0.000010 )
   M - matrix:
       0.033672   -0.000019    0.000012   (  0.000009    0.000007    0.000002 )
      -0.000019    0.033642    0.000007   (  0.000007    0.000011    0.000003 )
       0.000012    0.000007    0.003042   (  0.000002    0.000003    0.000001 )
    unit cell:
       3.8687(6)  3.8692(6) 12.886(2)        
      89.931(14) 89.709(13) 89.995(13) 
      V = 192.88(5) 
    unit cell:
       3.8667(2)  3.8667(2) 12.857(2)       
      90.0       90.0       90.0      
      V = 192.22(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_26.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.rpb
PROFFITPEAK info: 205 peaks in the peak location table
UB fit with 65 obs out of 89 (total:89,skipped:0) (73.03%)
   UB - matrix:
       0.095816    0.057367   -0.043805   (  0.000220    0.000232    0.000108 )
      -0.067140   -0.138906   -0.029881   (  0.000314    0.000330    0.000155 )
      -0.140616    0.105600   -0.015120   (  0.000180    0.000190    0.000089 )
   M - matrix:
       0.033461   -0.000026   -0.000065   (  0.000078    0.000064    0.000024 )
      -0.000026    0.033737    0.000041   (  0.000064    0.000104    0.000028 )
      -0.000065    0.000041    0.003040   (  0.000024    0.000028    0.000014 )
    unit cell:
       3.878(5)  3.862(7) 12.86(2)        
      90.23(15) 89.63(13) 89.96(13) 
      V = 192.6(6) 
UB fit with 65 obs out of 89 (total:89,skipped:0) (73.03%)
   UB - matrix:
       0.095816    0.057367   -0.043805   (  0.000220    0.000232    0.000108 )
      -0.067140   -0.138906   -0.029881   (  0.000314    0.000330    0.000155 )
      -0.140616    0.105600   -0.015120   (  0.000180    0.000190    0.000089 )
   M - matrix:
       0.033461   -0.000026   -0.000065   (  0.000078    0.000064    0.000024 )
      -0.000026    0.033737    0.000041   (  0.000064    0.000104    0.000028 )
      -0.000065    0.000041    0.003040   (  0.000024    0.000028    0.000014 )
    unit cell:
       3.878(5)  3.862(7) 12.86(2)        
      90.23(15) 89.63(13) 89.96(13) 
      V = 192.6(6) 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
   UB - matrix:
       0.095415    0.058143   -0.043703   (  0.000204    0.000173    0.000089 )
      -0.067599   -0.137915   -0.029717   (  0.000261    0.000222    0.000114 )
      -0.140753    0.106074   -0.014890   (  0.000178    0.000151    0.000078 )
   M - matrix:
       0.033485   -0.000060   -0.000065   (  0.000073    0.000052    0.000020 )
      -0.000060    0.033653   -0.000022   (  0.000052    0.000072    0.000021 )
      -0.000065   -0.000022    0.003015   (  0.000020    0.000021    0.000011 )
UB fit with 76 obs out of 89 (total:89,skipped:0) (85.39%)
    unit cell:
       3.876(5)  3.867(5) 12.918(19)       
      89.87(12) 89.63(11) 89.90(10)  
      V = 193.6(4) 
UB fit with 76 obs out of 89 (total:89,skipped:0) (85.39%)
   UB - matrix:
       0.095340    0.058242   -0.043655   (  0.000212    0.000178    0.000092 )
      -0.067658   -0.137837   -0.029679   (  0.000261    0.000219    0.000114 )
      -0.140799    0.106130   -0.014863   (  0.000179    0.000150    0.000078 )
   M - matrix:
       0.033492   -0.000065   -0.000061   (  0.000074    0.000052    0.000020 )
      -0.000065    0.033655   -0.000029   (  0.000052    0.000071    0.000021 )
      -0.000061   -0.000029    0.003008   (  0.000020    0.000021    0.000011 )
    unit cell:
       3.876(5)  3.866(5) 12.934(19)       
      89.83(12) 89.65(11) 89.89(10)  
      V = 193.8(5) 
OTKP changes: 35 1 1 1 
OTKP changes: 35 1 1 1 
OTKP changes: 35 1 1 1 
   UB - matrix:
       0.095194    0.058068   -0.043708   (  0.000211    0.000177    0.000092 )
      -0.067607   -0.137749   -0.029680   (  0.000262    0.000220    0.000114 )
      -0.140854    0.106073   -0.014883   (  0.000175    0.000147    0.000076 )
   M - matrix:
       0.033473   -0.000100   -0.000058   (  0.000073    0.000052    0.000020 )
      -0.000100    0.033598   -0.000028   (  0.000052    0.000071    0.000021 )
      -0.000058   -0.000028    0.003013   (  0.000020    0.000021    0.000011 )
UB fit with 76 obs out of 89 (total:89,skipped:0) (85.39%)
    unit cell:
       3.877(5)  3.870(5) 12.923(19)       
      89.84(12) 89.67(11) 89.83(10)  
      V = 193.9(4) 
89 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"
Run 5 Omega scan: (-100.000 - -50.000,50 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
HKL list info: 380 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    178.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.rpb
39 of 132 peaks identified as outliers and rejected
93 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
93 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5.tabbin file
93 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 2.73  |         9    |    1.039 ( 0.114)   |    0.758 ( 0.081)   |    3.346 ( 0.625)   |
  2.73- 2.08  |         9    |    1.290 ( 0.156)   |    0.711 ( 0.092)   |    3.496 ( 0.600)   |
  1.94- 1.68  |         9    |    1.446 ( 0.233)   |    0.776 ( 0.214)   |    3.461 ( 0.739)   |
  1.67- 1.60  |         9    |    1.414 ( 0.279)   |    0.699 ( 0.170)   |    3.137 ( 0.832)   |
  1.60- 1.43  |         9    |    1.703 ( 0.236)   |    0.684 ( 0.097)   |    3.643 ( 1.010)   |
  1.37- 1.28  |         9    |    1.686 ( 0.288)   |    0.757 ( 0.163)   |    3.093 ( 0.693)   |
  1.28- 1.20  |         9    |    1.544 ( 0.334)   |    0.696 ( 0.102)   |    2.317 ( 0.802)   |
  1.20- 1.14  |         9    |    1.505 ( 0.366)   |    0.657 ( 0.094)   |    2.734 ( 0.852)   |
  1.10- 0.99  |         9    |    1.638 ( 0.447)   |    0.663 ( 0.070)   |    2.519 ( 1.038)   |
  0.97- 0.74  |        12    |    1.373 ( 0.354)   |    0.571 ( 0.073)   |    2.638 ( 1.074)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 0.74  |        93    |    1.461 ( 0.353)   |    0.693 ( 0.137)   |    3.026 ( 0.955)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
   UB - matrix:
       0.094861    0.057648   -0.043933   (  0.000087    0.000061    0.000036 )
      -0.067952   -0.138332   -0.029846   (  0.000076    0.000053    0.000032 )
      -0.141402    0.105365   -0.015132   (  0.000061    0.000043    0.000026 )
   M - matrix:
       0.033611   -0.000030    0.000000   (  0.000026    0.000016    0.000007 )
      -0.000030    0.033561    0.000002   (  0.000016    0.000019    0.000006 )
       0.000000    0.000002    0.003050   (  0.000007    0.000006    0.000004 )
    unit cell:
       3.8689(16)  3.8718(15) 12.844(7)       
      90.01(4)    90.00(4)    89.95(3)  
      V = 192.40(15) 
OTKP changes: 93 1 1 1 
OTKP changes: 93 1 1 1 
OTKP changes: 93 1 1 1 
   No constraint
   UB - matrix:
       0.094978    0.057839   -0.043868   (  0.000080    0.000056    0.000033 )
      -0.067993   -0.138464   -0.029838   (  0.000074    0.000052    0.000031 )
      -0.141349    0.105452   -0.015100   (  0.000057    0.000040    0.000024 )
   M - matrix:
       0.033623    0.000002   -0.000003   (  0.000024    0.000015    0.000007 )
       0.000002    0.033638    0.000002   (  0.000015    0.000018    0.000006 )
      -0.000003    0.000002    0.003043   (  0.000007    0.000006    0.000004 )
   Constraint
   UB - matrix:
       0.094978    0.057839   -0.043868   (  0.000080    0.000056    0.000033 )
      -0.067993   -0.138464   -0.029838   (  0.000074    0.000052    0.000031 )
      -0.141349    0.105452   -0.015100   (  0.000057    0.000040    0.000024 )
   M - matrix:
       0.033634    0.000000    0.000000   (  0.000009    0.000000    0.000000 )
       0.000000    0.033634    0.000000   (  0.000000    0.000009    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000004 )
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
       3.8682(15)  3.8674(15) 12.859(6)       
      90.01(3)    89.98(3)    90.00(3)  
      V = 192.37(14) 
    unit cell:
       3.8680(5)  3.8680(5) 12.857(8)       
      90.0       90.0       90.0      
      V = 192.37(13) 

*** 3D peak analysis started - run 5 (2nd cycle) ***
Run 5 Omega scan: (-100.000 - -50.000,50 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
HKL list info: 378 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    178.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.rpb
43 of 135 peaks identified as outliers and rejected
92 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
92 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5.tabbin file
92 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         9    |    1.038 ( 0.113)   |    0.757 ( 0.081)   |    3.345 ( 0.626)   |
  2.51- 1.93  |         9    |    1.321 ( 0.124)   |    0.783 ( 0.205)   |    3.378 ( 0.388)   |
  1.91- 1.68  |         9    |    1.489 ( 0.243)   |    0.732 ( 0.053)   |    3.056 ( 0.870)   |
  1.67- 1.60  |         9    |    1.390 ( 0.330)   |    0.621 ( 0.158)   |    3.026 ( 1.100)   |
  1.60- 1.43  |         9    |    1.658 ( 0.346)   |    0.702 ( 0.117)   |    3.230 ( 1.042)   |
  1.43- 1.33  |         9    |    1.692 ( 0.261)   |    0.800 ( 0.159)   |    3.191 ( 0.757)   |
  1.28- 1.20  |         9    |    1.724 ( 0.417)   |    0.671 ( 0.133)   |    2.644 ( 0.975)   |
  1.20- 1.10  |         9    |    1.492 ( 0.248)   |    0.676 ( 0.071)   |    2.430 ( 0.993)   |
  1.07- 0.96  |         9    |    1.617 ( 0.425)   |    0.676 ( 0.089)   |    2.463 ( 1.080)   |
  0.96- 0.74  |        11    |    1.483 ( 0.358)   |    0.567 ( 0.071)   |    2.498 ( 0.966)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |        92    |    1.490 ( 0.362)   |    0.696 ( 0.141)   |    2.917 ( 0.976)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-13.3  |        79    |    1.220 ( 0.393)   |    0.824 ( 0.096)   |    3.565 ( 0.846)   |
 13.3-19.0  |        79    |    1.399 ( 0.572)   |    0.810 ( 0.105)   |    3.345 ( 1.004)   |
 19.0-23.2  |        79    |    1.353 ( 0.552)   |    0.776 ( 0.112)   |    3.194 ( 0.950)   |
 23.2-26.1  |        79    |    1.312 ( 0.503)   |    0.727 ( 0.101)   |    3.082 ( 1.062)   |
 26.2-29.3  |        79    |    1.347 ( 0.483)   |    0.696 ( 0.108)   |    3.000 ( 1.076)   |
 29.3-32.4  |        79    |    1.430 ( 0.544)   |    0.677 ( 0.099)   |    2.760 ( 1.038)   |
 32.4-35.2  |        79    |    1.346 ( 0.595)   |    0.636 ( 0.109)   |    3.111 ( 1.061)   |
 35.2-38.4  |        79    |    1.336 ( 0.514)   |    0.634 ( 0.115)   |    2.514 ( 1.165)   |
 38.5-42.1  |        79    |    1.470 ( 0.563)   |    0.611 ( 0.109)   |    2.927 ( 1.051)   |
 42.2-49.7  |        80    |    1.333 ( 0.476)   |    0.555 ( 0.105)   |    2.571 ( 0.865)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |       791    |    1.354 ( 0.526)   |    0.694 ( 0.136)   |    3.006 ( 1.063)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0027 b=0.95
 e2 dimension: a=-0.0126 b=1.41
 e3 dimension: a=-0.0066 b=1.27

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3753 lp-corr:      4135
Maximum peak integral for reflections I/sig<=    100 - raw:    427785 lp-corr:    233532
Maximum peak integral for reflections I/sig<=  10000 - raw:   2062041 lp-corr:    283359
PROFFITPEAK - Finished at Mon May 08 20:28:01 2017
PROFFITMAIN - Started at Mon May 08 20:28:01 2017
OTKP changes: 789 2 5 4 
OTKP changes: 789 2 5 4 
OTKP changes: 789 2 5 4 
   No constraint
   UB - matrix:
       0.095146    0.057536   -0.043766   (  0.000024    0.000026    0.000010 )
      -0.067484   -0.138641   -0.029764   (  0.000025    0.000027    0.000010 )
      -0.141466    0.105012   -0.015314   (  0.000022    0.000024    0.000009 )
   M - matrix:
       0.033620   -0.000025    0.000011   (  0.000009    0.000006    0.000002 )
      -0.000025    0.033559    0.000000   (  0.000006    0.000009    0.000002 )
       0.000011    0.000000    0.003036   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095146    0.057536   -0.043766   (  0.000024    0.000026    0.000010 )
      -0.067484   -0.138641   -0.029764   (  0.000025    0.000027    0.000010 )
      -0.141466    0.105012   -0.015314   (  0.000022    0.000024    0.000009 )
   M - matrix:
       0.033591    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033591    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003036   (  0.000000    0.000000    0.000001 )
UB fit with 790 obs out of 791 (total:791,skipped:0) (99.87%)
    unit cell:
       3.8684(5)  3.8719(6) 12.873(2)        
      90.001(13) 90.061(12) 89.957(12) 
      V = 192.82(5) 
    unit cell:
       3.87022(16)  3.87022(16) 12.8728(14)       
      90.0         90.0         90.0        
      V = 192.82(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed

*** 3D integration started - run 5 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    178.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
       0.094848    0.057717   -0.043902   (  0.000085    0.000061    0.000034 )
      -0.068054   -0.138459   -0.029873   (  0.000066    0.000047    0.000026 )
      -0.141420    0.105383   -0.015125   (  0.000061    0.000043    0.000024 )
   M - matrix:
       0.033627   -0.000006    0.000008   (  0.000025    0.000015    0.000007 )
      -0.000006    0.033608    0.000008   (  0.000015    0.000017    0.000006 )
       0.000008    0.000008    0.003049   (  0.000007    0.000006    0.000003 )
    unit cell:
       3.8680(15)  3.8691(14) 12.847(6)       
      90.05(3)    90.04(3)    89.99(3)  
      V = 192.26(14) 
OTKP changes: 92 1 1 1 
OTKP changes: 92 1 1 1 
OTKP changes: 92 1 1 1 
   No constraint
   UB - matrix:
       0.094875    0.057842   -0.043817   (  0.000081    0.000058    0.000032 )
      -0.068017   -0.138395   -0.029832   (  0.000065    0.000047    0.000026 )
      -0.141277    0.105392   -0.015081   (  0.000060    0.000043    0.000024 )
   M - matrix:
       0.033587    0.000011    0.000003   (  0.000025    0.000015    0.000006 )
       0.000011    0.033606    0.000005   (  0.000015    0.000017    0.000006 )
       0.000003    0.000005    0.003037   (  0.000006    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.094875    0.057842   -0.043817   (  0.000081    0.000058    0.000032 )
      -0.068017   -0.138395   -0.029832   (  0.000065    0.000047    0.000026 )
      -0.141277    0.105392   -0.015081   (  0.000060    0.000043    0.000024 )
   M - matrix:
       0.033587    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033587    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000004 )
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
    unit cell:
       3.8703(14)  3.8692(14) 12.870(6)       
      90.03(3)    90.01(3)    90.02(3)  
      V = 192.73(14) 
    unit cell:
       3.8710(6)  3.8710(6) 12.862(8)       
      90.0       90.0       90.0      
      V = 192.73(13) 
Run 5 Omega scan: (-100.000 - -50.000,50 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
HKL list info: 433 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 5) *******
   No constraint
   UB - matrix:
       0.094875    0.057842   -0.043817   (  0.000081    0.000058    0.000032 )
      -0.068017   -0.138395   -0.029832   (  0.000065    0.000047    0.000026 )
      -0.141277    0.105392   -0.015081   (  0.000060    0.000043    0.000024 )
   M - matrix:
       0.033587    0.000011    0.000003   (  0.000025    0.000015    0.000006 )
       0.000011    0.033606    0.000005   (  0.000015    0.000017    0.000006 )
       0.000003    0.000005    0.003037   (  0.000006    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.094875    0.057842   -0.043817   (  0.000081    0.000058    0.000032 )
      -0.068017   -0.138395   -0.029832   (  0.000065    0.000047    0.000026 )
      -0.141277    0.105392   -0.015081   (  0.000060    0.000043    0.000024 )
   M - matrix:
       0.033587    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033587    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000004 )
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
    unit cell:
       3.8703(14)  3.8692(14) 12.870(6)       
      90.03(3)    90.01(3)    90.02(3)  
      V = 192.73(14) 
    unit cell:
       3.8710(6)  3.8710(6) 12.862(8)       
      90.0       90.0       90.0      
      V = 192.73(13) 
*** End best per run unit cell (run 5) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    178.06 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095204    0.057603   -0.043802   (  0.000025    0.000027    0.000010 )
      -0.067542   -0.138810   -0.029810   (  0.000026    0.000028    0.000011 )
      -0.141601    0.105109   -0.015318   (  0.000025    0.000027    0.000010 )
   M - matrix:
       0.033677   -0.000024    0.000012   (  0.000009    0.000007    0.000002 )
      -0.000024    0.033634    0.000005   (  0.000007    0.000010    0.000002 )
       0.000012    0.000005    0.003042   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095204    0.057603   -0.043802   (  0.000025    0.000027    0.000010 )
      -0.067542   -0.138810   -0.029810   (  0.000026    0.000028    0.000011 )
      -0.141601    0.105109   -0.015318   (  0.000025    0.000027    0.000010 )
   M - matrix:
       0.033649    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033649    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 790 obs out of 791 (total:791,skipped:0) (99.87%)
    unit cell:
       3.8652(6)  3.8676(6) 12.861(2)        
      90.027(13) 90.070(13) 89.959(13) 
      V = 192.25(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.857(2)       
      90.0       90.0       90.0      
      V = 192.25(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
2334 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:28:04 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -50.000,50 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=103591.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=511.4783 max=28599.3867
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      168     416     589     725     822    1117    1540    1955    2210    2315    2333
Percent      7.2    17.8    25.2    31.1    35.2    47.9    66.0    83.8    94.7    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2330     99.83 (completely separated)
 10- 20            4      0.17
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2334    100.00%
Overall                   0.20% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    457487           233       1088532.25          73.18     100.00
    457370-    208705           233        304291.46          36.25     100.00
    207822-    111363           233        144237.72          23.52     100.00
    110900-     65198           233         86315.41          16.19     100.00
     64673-     37463           233         50109.27          10.77     100.00
     37425-     21540           233         29266.57           7.62      97.42
     21509-     10571           233         15791.13           4.54      66.09
     10553-      5146           233          7571.73           2.35      24.46
      5118-      1012           233          2996.56           0.93       2.15
      1008-    -10333           236         -1562.64          -0.38       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2333        172530.79          17.47      68.92
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           233        558701.80          48.33       84.98
      1.87-      1.60           233        222022.47          25.55       85.41
      1.60-      1.34           233        282419.40          24.40       85.84
      1.34-      1.21           233        116132.87          15.47       70.82
      1.20-      1.10           233        189600.50          21.24       82.40
      1.10-      1.02           233        128075.39          15.14       84.55
      1.02-      0.93           233         77458.94           8.70       62.23
      0.93-      0.87           233         57790.10           6.86       52.36
      0.87-      0.82           233         65734.80           6.00       48.50
      0.82-      0.73           236         29216.89           3.24       32.63
------------------------------------------------------------------------------------
      6.42-      0.73          2333        172530.79          17.47       68.92
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:28:05 2017
Sorting 2333 observations
117 unique observations with >     7.00 F2/sig(F2)
2333 observations in 5 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      48     428
Total number of frames 428
Maximum number of 117 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
2333 observations in 5 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      16      99
    5       0      12     112
Total number of frames 112
Number of detector regions 16
Observations within the detector region: min=54 (region #14), max=253 (region #4), average=145.8
1292 observations >     7.00 F2/sig(F2)
1292 observations in 5 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      15      98
    5       0      12     111
Total number of frames 111
Observations within the detector region: min=31 (region #14), max=142 (region #9), average=80.8
Removing 'redundancy=1' reflections
Average redundancy: 9.7 (Out of 1292 removed 15 = 1277, unique = 132)
1277 observations in 5 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      15      98
    5       0      12     111
Total number of frames 111
Observations within the detector region: min=31 (region #14), max=141 (region #5), average=79.8
132 unique data precomputed (should be 132)
132 unique data with 1277 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 9.7 (Out of 1277 removed 0 = 1277, unique = 132)
132 unique data precomputed (should be 132)
132 unique data with 1277 observations
RMS deviation of equivalent data = 0.22560
Rint = 0.15418
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14904,  wR=   0.22777
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14704,  wR=   0.22350,  Acormin=0.774,  Acormax=1.253, Acor_av=0.931
 F test:    Probability=0.649, F=     1.023
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13821,  wR=   0.21709,  Acormin=0.708,  Acormax=1.338, Acor_av=0.945
 F test:    Probability=0.992, F=     1.155
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13292,  wR=   0.21003,  Acormin=0.528,  Acormax=1.545, Acor_av=0.805
 F test:    Probability=0.889, F=     1.075
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12599,  wR=   0.20399,  Acormin=0.538,  Acormax=1.568, Acor_av=0.815
 F test:    Probability=0.999, F=     1.194
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12411,  wR=   0.20337,  Acormin=0.520,  Acormax=1.607, Acor_av=0.781
 F test:    Probability=0.655, F=     1.024
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12767,  wR=   0.19330,  Acormin=0.402,  Acormax=1.774, Acor_av=0.739
 F test:    Probability=0.000, F=     0.965
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11864,  wR=   0.18634,  Acormin=0.392,  Acormax=1.692, Acor_av=0.751
 F test:    Probability=0.965, F=     1.115
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11707,  wR=   0.18435,  Acormin=0.392,  Acormax=1.767, Acor_av=0.722
 F test:    Probability=0.984, F=     1.138
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.12168,  wR=   0.18842,  Acormin=0.164,  Acormax=1.522, Acor_av=0.530
 F test:    Probability=0.755, F=     1.042
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10735,  wR=   0.17548,  Acormin=0.333,  Acormax=1.761, Acor_av=0.702
 F test:    Probability=1.000, F=     1.344
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11107,  wR=   0.17936,  Acormin=0.306,  Acormax=1.652, Acor_av=0.651
 F test:    Probability=1.000, F=     1.252
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09376,  wR=   0.16476,  Acormin=0.230,  Acormax=0.790, Acor_av=0.408
 F test:    Probability=1.000, F=     1.746
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09014,  wR=   0.15919,  Acormin=0.240,  Acormax=0.870, Acor_av=0.422
 F test:    Probability=1.000, F=     1.870
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08894,  wR=   0.15486,  Acormin=0.226,  Acormax=1.119, Acor_av=0.436
 F test:    Probability=1.000, F=     1.894

Final absorption model (ne=4, no=1):
   Rint=   0.12599, Acormin=0.538, Acormax=1.568, Acor_av=0.815

Combined refinement in use
Rint:    0.16479
There are 111 active scales (one needs to be fixed)
Refinement control: frame scale #68 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00560
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 151 pars with 11476 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22560
Using Levenberg-Marquardt:    0.00010
New wR=   0.14011
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15418 with corrections    0.09310
Rint for all data:        0.16479 with corrections    0.10533
2 observations identified as outliers and rejected
Cycle 2
wR=   0.13496
Using Levenberg-Marquardt:    0.00001
New wR=   0.13207
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15167 with corrections    0.09116
Rint for all data:        0.16479 with corrections    0.10539
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13207
Using Levenberg-Marquardt:    0.00000
New wR=   0.13059
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15167 with corrections    0.09008
Rint for all data:        0.16479 with corrections    0.10437
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13059
Using Levenberg-Marquardt:    0.00000
New wR=   0.13093
Using Levenberg-Marquardt:    0.00000
New wR=   0.13093
Using Levenberg-Marquardt:    0.00001
New wR=   0.13093
Using Levenberg-Marquardt:    0.00010
New wR=   0.13093
Using Levenberg-Marquardt:    0.00100
New wR=   0.13093
Using Levenberg-Marquardt:    0.01000
New wR=   0.13088
Using Levenberg-Marquardt:    0.10000
New wR=   0.13074
Using Levenberg-Marquardt:    1.00000
New wR=   0.13064
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.15167 with corrections    0.09013
Rint for all data:        0.16479 with corrections    0.10443
Final wR=   0.13064
Final frame scales: Min=  0.8123 Max=  1.7072
Final detector scales: Min=  0.8745 Max=  1.0204
Final absorption correction factors: Amin=  0.4787 Amax=  1.5823
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-11804.9922 max=3864982.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=381.0157 max=28986.3047

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/5 frame:2/111
2333 reflections read from tmp file
350 reflections are rejected (329 as outliers, 21 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     23     27     12     15     18     43     35     20     61

Initial Chi^2=   1.82734
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.92432
Current error model SIG(F2)^2 = 232.76*I_RAW +  53.14*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98286
Current error model SIG(F2)^2 = 189.12*I_RAW +  79.49*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99708
Current error model SIG(F2)^2 = 180.03*I_RAW +  86.01*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99943
Current error model SIG(F2)^2 = 178.26*I_RAW +  87.47*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99988
Current error model SIG(F2)^2 = 177.91*I_RAW +  87.78*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99988
Final error model SIG(F2)^2 = 177.91*I_RAW +  87.78*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3864983-    434923           233        978727.94          36.07     100.00
    433779-    189380           233        292598.26          17.76     100.00
    189198-    108850           233        135495.60          12.29     100.00
    108655-     61106           233         84225.21           8.56     100.00
     61075-     37546           233         48543.05           6.26      99.57
     37516-     22117           233         29339.68           4.79      90.56
     22007-     10581           233         15964.37           3.18      44.64
     10574-      4974           233          7526.94           2.01       8.15
      4934-       946           233          3024.15           1.07       0.86
       937-    -11805           236         -1674.96          -0.45       0.00
------------------------------------------------------------------------------------
   3864983-    -11805          2333        159169.93           9.14      64.29
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           233        489560.87          24.17       84.98
      1.87-      1.60           233        202643.14          13.06       76.82
      1.60-      1.34           233        263932.85          12.56       81.55
      1.34-      1.21           233        110136.84           8.08       66.52
      1.20-      1.10           233        179559.91          11.01       78.11
      1.10-      1.02           233        124078.87           8.03       76.39
      1.02-      0.93           233         76812.73           4.90       59.23
      0.93-      0.87           233         55607.93           3.96       49.36
      0.87-      0.82           233         61923.00           3.56       41.20
      0.82-      0.73           236         29117.63           2.17       29.24
------------------------------------------------------------------------------------
      6.42-      0.73          2333        159169.93           9.14       64.29
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           233        489560.87          24.17       84.98
      6.42-      1.60           466        346102.01          18.61       80.90
      6.42-      1.34           699        318712.29          16.60       81.12
      6.42-      1.21           932        266568.42          14.47       77.47
      6.42-      1.10          1165        249166.72          13.78       77.60
      6.42-      1.02          1398        228318.75          12.82       77.40
      6.42-      0.93          1631        206675.03          11.69       74.80
      6.42-      0.87          1864        187791.64          10.72       71.62
      6.42-      0.82          2097        173806.24           9.93       68.24
      6.42-      0.73          2333        159169.93           9.14       64.29
------------------------------------------------------------------------------------
      6.42-      0.73          2333        159169.93           9.14       64.29
 
Scale applied to data: s=0.259 (maximum obs:3864982.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.104; Rsigma      0.062:  data 2333  -> merged 277
With outlier rejection...
Rint      0.093; Rsigma      0.062:  data 2302  -> merged 277
Rejected total: 31, method kkm 26, method Blessing 5

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727396, 6.428286


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    1.87       20       21    12.70    95.24      254
   1.85 -    1.44       21       21    16.29   100.00      342
   1.43 -    1.24       21       21    12.38   100.00      260
   1.23 -    1.14       21       21    12.10   100.00      254
   1.12 -    1.04       21       21    10.62   100.00      223
   1.04 -    0.96       21       21     8.29   100.00      174
   0.96 -    0.92       21       21     7.57   100.00      159
   0.92 -    0.88       21       21     7.48   100.00      157
   0.88 -    0.85       21       21     7.05   100.00      148
   0.84 -    0.80       29       29     6.48   100.00      188
 ---------------------------------------------------------------
  12.87 -    0.80      217      218     9.95    99.54     2159
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:28:05 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865153   3.867578  12.860548  90.0266  90.0696  89.9593 

    2302 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    9.08


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1150   1160   1146   1155   1728   1545   1545   2302


N (int>3sigma) =      0    740    748    808    657   1148    979    982   1475


Mean intensity =    0.0   40.9   40.1   29.7   15.7   36.9   41.9   42.2   40.8


Mean int/sigma =    0.0    9.4    9.3    8.4    5.3    9.0    9.1    9.1    9.1

Lattice type: P chosen          Volume:       192.25

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.868   12.861   89.97   89.93   89.96 

Niggli form:     a.a =    14.939      b.b =    14.958      c.c =   165.394
                 b.c =     0.023      a.c =     0.060      a.b =     0.011 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.068    TETRAGONAL P-lattice R(int) = 0.093 [  2025] Vol =    192.2
Cell:    3.865   3.868  12.861   89.97   89.93   89.96    Volume:       192.25
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.071  ORTHORHOMBIC C-lattice R(int) = 0.092 [  1982] Vol =    384.5
Cell:    5.470   5.466  12.861   90.03   89.93   89.96    Volume:       384.50
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.066  ORTHORHOMBIC P-lattice R(int) = 0.091 [  1965] Vol =    192.2
Cell:    3.865   3.868  12.861   89.97   89.93   89.96    Volume:       192.25
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.042    MONOCLINIC C-lattice R(int) = 0.091 [  1768] Vol =    192.2
Cell:    5.470   5.466  12.861   90.03   90.07   90.04    Volume:       384.50
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.047    MONOCLINIC C-lattice R(int) = 0.091 [  1768] Vol =    192.2
Cell:    5.470   5.466  12.861   89.97   90.07   89.96    Volume:       384.50
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.025    MONOCLINIC P-lattice R(int) = 0.090 [  1755] Vol =    192.2
Cell:    3.865   3.868  12.861   90.03   90.07   89.96    Volume:       192.25
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.065    MONOCLINIC P-lattice R(int) = 0.089 [  1796] Vol =    192.2
Cell:    3.865  12.861   3.868   89.97   90.04   90.07    Volume:       192.25
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.061    MONOCLINIC P-lattice R(int) = 0.090 [  1754] Vol =    192.2
Cell:    3.868   3.865  12.861   90.07   90.03   89.96    Volume:       192.25
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.084 [  1402] Vol =    192.2
Cell:    3.865   3.868  12.861   89.97   89.93   89.96    Volume:       192.25
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1150   1160   1146   1155   1728   1545   1545   2302


N (int>3sigma) =      0    740    748    808    657   1148    982    979   1475


Mean intensity =    0.0   40.9   40.1   29.7   15.7   36.9   42.2   41.9   40.8


Mean int/sigma =    0.0    9.4    9.3    8.4    5.3    9.0    9.1    9.1    9.1


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.100 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        17    25    62    19   368   345   349   243
 N I>3s   11    17     0     0   278   231   219   143
 <I>    52.9  45.3  -0.1   0.2  40.1  47.3  18.4  28.4
 <I/s>   9.6  10.2  -0.0   0.3  11.6  11.8   6.4   7.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.093     1974
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.094     2042

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865153   3.867578  12.860548  89.9734  89.9304  89.9593
ZERR    1.00   0.000593   0.000613   0.002155   0.0132   0.0130   0.0126
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3612216-  323476      316      306       27   11.3    819562.85    32.28    0.066    0.082
   314985-  121902      254      247       27    9.1    212863.50    14.90    0.116    0.131
   120725-   78161      288      286       27   10.6    104861.04    10.07    0.122    0.156
    75539-   44871      225      219       27    8.1     57925.46     7.08    0.170    0.198
    44547-   28197      234      230       27    8.5     35618.70     4.83    0.216    0.259
    27994-   17112      207      207       27    7.7     23085.15     3.94    0.278    0.327
    16961-    8905      199      199       27    7.4     12347.63     2.71    0.298    0.358
     8543-    4362      200      199       27    7.4      6041.81     1.69    0.374    0.537
     3961-     765      183      183       27    6.8      2490.19     0.69    0.737    1.015
      764-   -7397      227      226       34    6.6      -435.22    -0.09    0.961    3.577
------------------------------------------------------------------------------------------
  3612216-   -7397     2333     2302      277    8.3    157700.79     9.08    0.093    0.118
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      368      363       27            13.4    368963.03    19.95    0.053    0.063     0.028
1.69-1.29      401      399       27            14.8    230043.62    11.84    0.088    0.105     0.046
1.29-1.15      322      319       27            11.8    117269.97     8.36    0.115    0.150     0.077
1.14-1.03      299      292       27            10.8    172226.32     9.96    0.128    0.165     0.072
1.02-0.94      212      208       27             7.7     64904.89     4.53    0.172    0.173     0.130
0.94-0.89      213      210       27             7.8     63309.26     4.55    0.177    0.221     0.147
0.89-0.84      188      187       27             6.9     67567.55     3.82    0.114    0.109     0.133
0.84-0.80      179      177       27             6.6     30545.93     2.21    0.167    0.195     0.233
0.80-0.77       84       83       27             3.1     24643.07     2.04    0.200    0.221     0.291
0.76-0.73       67       64       34             1.9     42573.88     2.93    0.119    0.123     0.218
------------------------------------------------------------------------------------------------------
 inf-0.73     2333     2302      277             8.3    157700.79     9.08    0.093    0.118     0.062
 inf-0.80     2186     2159      217             9.9    166336.48     9.53    0.092    0.116     0.059
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      363       28       27   96.4     13.4    368963.03    77.43    0.053    0.009
1.69-1.29      399       27       27  100.0     14.8    230043.62    45.00    0.088    0.014
1.29-1.15      319       27       27  100.0     11.8    117269.97    28.88    0.115    0.024
1.14-1.03      292       27       27  100.0     10.8    172226.32    33.62    0.128    0.023
1.02-0.94      208       27       27  100.0      7.7     64904.89    12.62    0.172    0.044
0.94-0.89      210       27       27  100.0      7.8     63309.26    12.96    0.177    0.057
0.89-0.84      187       27       27  100.0      6.9     67567.55     9.74    0.114    0.045
0.84-0.80      177       27       27  100.0      6.6     30545.93     5.60    0.167    0.096
0.80-0.77       83       27       27  100.0      3.1     24643.07     4.01    0.200    0.176
0.76-0.73       64       44       34   77.3      1.9     42573.88     4.42    0.119    0.137
--------------------------------------------------------------------------------------------
 inf-0.73     2302      288      277   96.2      8.3    157700.79    32.09    0.093    0.029
 inf-0.80     2159      218      217   99.5      9.9    166336.48    33.96    0.092    0.023
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095204    0.057603   -0.043802   (  0.000025    0.000027    0.000010 )
      -0.067542   -0.138810   -0.029810   (  0.000026    0.000028    0.000011 )
      -0.141601    0.105109   -0.015318   (  0.000025    0.000027    0.000010 )
   M - matrix:
       0.033677   -0.000024    0.000012   (  0.000009    0.000007    0.000002 )
      -0.000024    0.033634    0.000005   (  0.000007    0.000010    0.000002 )
       0.000012    0.000005    0.003042   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095204    0.057603   -0.043802   (  0.000025    0.000027    0.000010 )
      -0.067542   -0.138810   -0.029810   (  0.000026    0.000028    0.000011 )
      -0.141601    0.105109   -0.015318   (  0.000025    0.000027    0.000010 )
   M - matrix:
       0.033649    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033649    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8652(6)  3.8676(6) 12.861(2)        
      90.027(13) 90.070(13) 89.959(13) 
      V = 192.25(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.857(2)       
      90.0       90.0       90.0      
      V = 192.25(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -50.000,50 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=103591.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=511.4783 max=28599.3867
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      336     832    1178    1450    1644    2234    3080    3910    4420    4630    4666
Percent      7.2    17.8    25.2    31.1    35.2    47.9    66.0    83.8    94.7    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2330     99.83 (completely separated)
 10- 20            4      0.17
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2334    100.00%
Overall                   0.20% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    457487           233       1088532.25          73.18     100.00
    457370-    208705           233        304291.46          36.25     100.00
    207822-    111363           233        144237.72          23.52     100.00
    110900-     65198           233         86315.41          16.19     100.00
     64673-     37463           233         50109.27          10.77     100.00
     37425-     21540           233         29266.57           7.62      97.42
     21509-     10571           233         15791.13           4.54      66.09
     10553-      5146           233          7571.73           2.35      24.46
      5118-      1012           233          2996.56           0.93       2.15
      1008-    -10333           236         -1562.64          -0.38       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2333        172530.79          17.47      68.92
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           233        558701.80          48.33       84.98
      1.87-      1.60           233        222022.47          25.55       85.41
      1.60-      1.34           233        282419.40          24.40       85.84
      1.34-      1.21           233        116132.87          15.47       70.82
      1.20-      1.10           233        189600.50          21.24       82.40
      1.10-      1.02           233        128075.39          15.14       84.55
      1.02-      0.93           233         77458.94           8.70       62.23
      0.93-      0.87           233         57790.10           6.86       52.36
      0.87-      0.82           233         65734.80           6.00       48.50
      0.82-      0.73           236         29216.89           3.24       32.63
------------------------------------------------------------------------------------
      6.42-      0.73          2333        172530.79          17.47       68.92
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:28:06 2017
Sorting 2333 observations
89 unique observations with >     7.00 F2/sig(F2)
2333 observations in 5 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      48     428
Total number of frames 428
Maximum number of 89 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2333 observations in 5 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0       9      89
Total number of frames 89
Number of detector regions 16
Observations within the detector region: min=54 (region #14), max=253 (region #4), average=145.8
1292 observations >     7.00 F2/sig(F2)
1292 observations in 5 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0       9      89
Total number of frames 89
Observations within the detector region: min=31 (region #14), max=142 (region #9), average=80.8
Removing 'redundancy=1' reflections
Average redundancy: 12.6 (Out of 1292 removed 11 = 1281, unique = 102)
1281 observations in 5 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0       9      89
Total number of frames 89
Observations within the detector region: min=31 (region #14), max=141 (region #5), average=80.1
102 unique data precomputed (should be 102)
102 unique data with 1281 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 12.6 (Out of 1281 removed 0 = 1281, unique = 102)
102 unique data precomputed (should be 102)
102 unique data with 1281 observations
RMS deviation of equivalent data = 0.23018
Rint = 0.15414
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14951,  wR=   0.22842
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14759,  wR=   0.22455,  Acormin=0.778,  Acormax=1.254, Acor_av=0.930
 F test:    Probability=0.644, F=     1.022
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13881,  wR=   0.21826,  Acormin=0.711,  Acormax=1.340, Acor_av=0.944
 F test:    Probability=0.992, F=     1.152
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13364,  wR=   0.21230,  Acormin=0.528,  Acormax=1.530, Acor_av=0.805
 F test:    Probability=0.886, F=     1.073
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12657,  wR=   0.20644,  Acormin=0.538,  Acormax=1.567, Acor_av=0.814
 F test:    Probability=0.999, F=     1.194
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12514,  wR=   0.20664,  Acormin=0.517,  Acormax=1.569, Acor_av=0.779
 F test:    Probability=0.611, F=     1.017
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12861,  wR=   0.19653,  Acormin=0.402,  Acormax=1.765, Acor_av=0.736
 F test:    Probability=0.000, F=     0.960
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11990,  wR=   0.18988,  Acormin=0.392,  Acormax=1.688, Acor_av=0.747
 F test:    Probability=0.950, F=     1.102
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11969,  wR=   0.18880,  Acormin=0.387,  Acormax=1.739, Acor_av=0.716
 F test:    Probability=0.945, F=     1.099
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.12463,  wR=   0.19381,  Acormin=0.151,  Acormax=1.519, Acor_av=0.518
 F test:    Probability=0.524, F=     1.004
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10928,  wR=   0.17915,  Acormin=0.333,  Acormax=1.800, Acor_av=0.702
 F test:    Probability=1.000, F=     1.310
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11428,  wR=   0.18361,  Acormin=0.307,  Acormax=1.688, Acor_av=0.649
 F test:    Probability=0.999, F=     1.195
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09453,  wR=   0.16724,  Acormin=0.224,  Acormax=0.741, Acor_av=0.393
 F test:    Probability=1.000, F=     1.735
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09175,  wR=   0.16168,  Acormin=0.229,  Acormax=0.831, Acor_av=0.407
 F test:    Probability=1.000, F=     1.824
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.09070,  wR=   0.15705,  Acormin=0.209,  Acormax=1.086, Acor_av=0.421
 F test:    Probability=1.000, F=     1.841

Final absorption model (ne=4, no=1):
   Rint=   0.12657, Acormin=0.538, Acormax=1.567, Acor_av=0.814

Combined refinement in use
Rint:    0.16526
There are 89 active scales (one needs to be fixed)
Refinement control: frame scale #38 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00559
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 129 pars with 8385 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23018
Using Levenberg-Marquardt:    0.00010
New wR=   0.14667
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15414 with corrections    0.09379
Rint for all data:        0.16526 with corrections    0.10639
2 observations identified as outliers and rejected
Cycle 2
wR=   0.14045
Using Levenberg-Marquardt:    0.00001
New wR=   0.13720
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15220 with corrections    0.09164
Rint for all data:        0.16526 with corrections    0.10632
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13720
Using Levenberg-Marquardt:    0.00000
New wR=   0.13559
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15220 with corrections    0.09106
Rint for all data:        0.16526 with corrections    0.10572
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13559
Using Levenberg-Marquardt:    0.00000
New wR=   0.13575
Using Levenberg-Marquardt:    0.00000
New wR=   0.13575
Using Levenberg-Marquardt:    0.00001
New wR=   0.13575
Using Levenberg-Marquardt:    0.00010
New wR=   0.13575
Using Levenberg-Marquardt:    0.00100
New wR=   0.13573
Using Levenberg-Marquardt:    0.01000
New wR=   0.13563
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15220 with corrections    0.09160
Rint for all data:        0.16526 with corrections    0.10615
Final wR=   0.13563
Final frame scales: Min=  0.9630 Max=  1.9061
Final detector scales: Min=  0.8747 Max=  1.0176
Final absorption correction factors: Amin=  0.4928 Amax=  1.5201
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-12639.0352 max=3763374.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=397.8495 max=28224.2715

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/5 frame:2/111
2333 reflections read from tmp file
365 reflections are rejected (352 as outliers, 13 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     12     21      9     13     16     16     11      8     85

Initial Chi^2=   1.73713
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.94966
Current error model SIG(F2)^2 = 208.77*I_RAW +  59.57*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99024
Current error model SIG(F2)^2 = 180.95*I_RAW +  78.66*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99808
Current error model SIG(F2)^2 = 175.04*I_RAW +  83.73*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99957
Current error model SIG(F2)^2 = 173.73*I_RAW +  84.98*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99990
Current error model SIG(F2)^2 = 173.43*I_RAW +  85.28*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99990
Final error model SIG(F2)^2 = 173.43*I_RAW +  85.28*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3763375-    433364           233        975227.76          36.56     100.00
    432542-    188495           233        291265.93          18.10     100.00
    188345-    108935           233        135677.89          12.28     100.00
    108769-     61139           233         84191.91           8.76     100.00
     61038-     37646           233         48372.78           6.28      99.57
     37627-     22244           233         29304.92           4.84      89.70
     22233-     10546           233         15909.20           3.25      48.50
     10540-      5039           233          7534.44           2.04       8.15
      4975-       917           233          3015.19           1.07       0.86
       915-    -12639           236         -1675.27          -0.45       0.00
------------------------------------------------------------------------------------
   3763375-    -12639          2333        158676.01           9.26      64.59
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           233        486378.50          24.48       84.98
      1.87-      1.60           233        203347.16          13.23       77.68
      1.60-      1.34           233        263103.88          12.73       81.55
      1.34-      1.21           233        110288.26           8.19       66.95
      1.20-      1.10           233        179316.23          11.15       78.54
      1.10-      1.02           233        123409.68           8.14       76.82
      1.02-      0.93           233         76796.82           4.96       59.23
      0.93-      0.87           233         55477.89           4.01       49.36
      0.87-      0.82           233         61407.09           3.61       41.63
      0.82-      0.73           236         28905.50           2.20       29.66
------------------------------------------------------------------------------------
      6.42-      0.73          2333        158676.01           9.26       64.59
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           233        486378.50          24.48       84.98
      6.42-      1.60           466        344862.83          18.85       81.33
      6.42-      1.34           699        317609.85          16.81       81.40
      6.42-      1.21           932        265779.45          14.65       77.79
      6.42-      1.10          1165        248486.81          13.95       77.94
      6.42-      1.02          1398        227640.62          12.98       77.75
      6.42-      0.93          1631        206091.50          11.84       75.11
      6.42-      0.87          1864        187264.80          10.86       71.89
      6.42-      0.82          2097        173280.61          10.05       68.53
      6.42-      0.73          2333        158676.01           9.26       64.59
------------------------------------------------------------------------------------
      6.42-      0.73          2333        158676.01           9.26       64.59
 
Scale applied to data: s=0.266 (maximum obs:3763374.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.106; Rsigma      0.061:  data 2333  -> merged 205
With outlier rejection...
Rint      0.097; Rsigma      0.061:  data 2308  -> merged 205
Rejected total: 25, method kkm 18, method Blessing 7

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727396, 6.428287


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    2.14       15       16    12.13    93.75      182
   2.08 -    1.60       16       16    19.50   100.00      312
   1.55 -    1.29       16       16    16.75   100.00      268
   1.29 -    1.18       16       16    16.88   100.00      270
   1.17 -    1.07       16       16    13.63   100.00      218
   1.06 -    0.97       16       16    14.63   100.00      234
   0.97 -    0.93       16       16    11.00   100.00      176
   0.93 -    0.88       16       16     9.75   100.00      156
   0.88 -    0.84       16       16    10.81   100.00      173
   0.84 -    0.80       19       19     9.26   100.00      176
 ---------------------------------------------------------------
  12.87 -    0.80      162      163    13.36    99.39     2165
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:28:05 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865153   3.867578  12.860548  90.0266  90.0696  89.9593 

    2302 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    9.08


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1150   1160   1146   1155   1728   1545   1545   2302


N (int>3sigma) =      0    740    748    808    657   1148    979    982   1475


Mean intensity =    0.0   40.9   40.1   29.7   15.7   36.9   41.9   42.2   40.8


Mean int/sigma =    0.0    9.4    9.3    8.4    5.3    9.0    9.1    9.1    9.1

Lattice type: P chosen          Volume:       192.25

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.868   12.861   89.97   89.93   89.96 

Niggli form:     a.a =    14.939      b.b =    14.958      c.c =   165.394
                 b.c =     0.023      a.c =     0.060      a.b =     0.011 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.068    TETRAGONAL P-lattice R(int) = 0.093 [  2025] Vol =    192.2
Cell:    3.865   3.868  12.861   89.97   89.93   89.96    Volume:       192.25
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.071  ORTHORHOMBIC C-lattice R(int) = 0.092 [  1982] Vol =    384.5
Cell:    5.470   5.466  12.861   90.03   89.93   89.96    Volume:       384.50
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.066  ORTHORHOMBIC P-lattice R(int) = 0.091 [  1965] Vol =    192.2
Cell:    3.865   3.868  12.861   89.97   89.93   89.96    Volume:       192.25
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.042    MONOCLINIC C-lattice R(int) = 0.091 [  1768] Vol =    192.2
Cell:    5.470   5.466  12.861   90.03   90.07   90.04    Volume:       384.50
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.047    MONOCLINIC C-lattice R(int) = 0.091 [  1768] Vol =    192.2
Cell:    5.470   5.466  12.861   89.97   90.07   89.96    Volume:       384.50
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.025    MONOCLINIC P-lattice R(int) = 0.090 [  1755] Vol =    192.2
Cell:    3.865   3.868  12.861   90.03   90.07   89.96    Volume:       192.25
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.065    MONOCLINIC P-lattice R(int) = 0.089 [  1796] Vol =    192.2
Cell:    3.865  12.861   3.868   89.97   90.04   90.07    Volume:       192.25
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.061    MONOCLINIC P-lattice R(int) = 0.090 [  1754] Vol =    192.2
Cell:    3.868   3.865  12.861   90.07   90.03   89.96    Volume:       192.25
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.084 [  1402] Vol =    192.2
Cell:    3.865   3.868  12.861   89.97   89.93   89.96    Volume:       192.25
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1150   1160   1146   1155   1728   1545   1545   2302


N (int>3sigma) =      0    740    748    808    657   1148    982    979   1475


Mean intensity =    0.0   40.9   40.1   29.7   15.7   36.9   42.2   41.9   40.8


Mean int/sigma =    0.0    9.4    9.3    8.4    5.3    9.0    9.1    9.1    9.1


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.100 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        17    25    62    19   368   345   349   243
 N I>3s   11    17     0     0   278   231   219   143
 <I>    52.9  45.3  -0.1   0.2  40.1  47.3  18.4  28.4
 <I/s>   9.6  10.2  -0.0   0.3  11.6  11.8   6.4   7.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.093     1974
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.094     2042

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865153   3.867578  12.860548  89.9734  89.9304  89.9593
ZERR    1.00   0.000593   0.000613   0.002155   0.0132   0.0130   0.0126
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3536694-  285865      345      337       25   13.5    775736.29    31.49    0.073    0.086
   279370-  114367      290      281       25   11.2    181766.92    13.75    0.107    0.128
   114220-   57332      340      334       25   13.4     88601.33     9.04    0.155    0.227
    56998-   30256      328      328       25   13.1     41078.07     5.46    0.221    0.279
    29707-   13946      294      294       25   11.8     21687.84     4.14    0.246    0.314
    12322-    6026      231      230       25    9.2      8890.71     2.16    0.313    0.419
     5867-    2274      211      211       25    8.4      3892.47     1.11    0.581    0.850
     2175-   -5360      294      293       30    9.8       159.54     0.07    0.932    3.027
------------------------------------------------------------------------------------------
  3536694-   -5360     2333     2308      205   11.3    158082.86     9.21    0.097    0.121
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      368      363       25            14.5    372155.20    20.33    0.058    0.067     0.028
1.69-1.27      429      427       25            17.1    218145.34    11.63    0.090    0.108     0.046
1.26-1.07      414      409       25            16.4    149914.46     9.60    0.126    0.181     0.069
1.07-0.96      342      338       25            13.5    110008.13     7.05    0.144    0.163     0.092
0.96-0.89      262      260       25            10.4     56963.62     4.22    0.196    0.260     0.153
0.89-0.83      255      253       25            10.1     63779.07     3.70    0.110    0.120     0.136
0.82-0.77      174      173       25             6.9     24264.72     1.99    0.220    0.221     0.277
0.77-0.73       89       85       30             2.8     34972.05     2.54    0.157    0.178     0.237
------------------------------------------------------------------------------------------------------
 inf-0.73     2333     2308      205            11.3    158082.86     9.21    0.097    0.121     0.061
 inf-0.80     2186     2165      162            13.4    166736.90     9.67    0.096    0.118     0.058
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      363       26       25   96.2     14.5    372155.20    81.95    0.058    0.008
1.69-1.27      427       25       25  100.0     17.1    218145.34    53.98    0.090    0.014
1.26-1.07      409       25       25  100.0     16.4    149914.46    41.30    0.126    0.019
1.07-0.96      338       25       25  100.0     13.5    110008.13    28.26    0.144    0.028
0.96-0.89      260       25       25  100.0     10.4     56963.62    14.78    0.196    0.053
0.89-0.83      253       25       25  100.0     10.1     63779.07    11.67    0.110    0.043
0.82-0.77      173       25       25  100.0      6.9     24264.72     5.48    0.220    0.108
0.77-0.73       85       34       30   88.2      2.8     34972.05     4.63    0.157    0.139
--------------------------------------------------------------------------------------------
 inf-0.73     2308      210      205   97.6     11.3    158082.86    37.86    0.097    0.024
 inf-0.80     2165      163      162   99.4     13.4    166736.90    40.05    0.096    0.019
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:30:51 2017)
ID: 2156; threads 26; handles 891; mem 412284.00 (811488.00)kB; time: 2d 21h 55m 34s

MEMORY INFO: Memory PF:981.0, Ph:991.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.5,peak PF: 507.8, WS: 226.2, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:30:51 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000025    0.000027    0.000010 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000028    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000025    0.000027    0.000010 )
      3.86872 (    0.00059 )     3.86925 (    0.00062 )    12.88557 (    0.00216 )
     89.93104 (    0.01327 )    89.70881 (    0.01298 )    89.99474 (    0.01267 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
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DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
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DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
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DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:30:51 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000025    0.000027    0.000010 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000028    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000025    0.000027    0.000010 )
   M - matrix:
       0.033677   -0.000024    0.000012   (  0.000009    0.000007    0.000002 )
      -0.000024    0.033634    0.000005   (  0.000007    0.000010    0.000002 )
       0.000012    0.000005    0.003042   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(6)  3.8692(6) 12.886(2)        
      89.931(13) 89.709(13) 89.995(13) 
      V = 192.88(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.857(2)       
      90.0       90.0       90.0      
      V = 192.25(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=42, end=66,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_42.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_42.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_42.rpb
PROFFITPEAK info: 293 peaks in the peak location table
UB fit with 87 obs out of 116 (total:116,skipped:0) (75.00%)
   UB - matrix:
       0.095781    0.057326   -0.043828   (  0.000190    0.000163    0.000076 )
      -0.067183   -0.138903   -0.029818   (  0.000273    0.000235    0.000109 )
      -0.140674    0.105346   -0.015202   (  0.000227    0.000195    0.000091 )
   M - matrix:
       0.033477    0.000003   -0.000056   (  0.000082    0.000058    0.000020 )
       0.000003    0.033678    0.000028   (  0.000058    0.000079    0.000021 )
      -0.000056    0.000028    0.003041   (  0.000020    0.000021    0.000010 )
    unit cell:
       3.877(5)  3.865(5) 12.863(18)       
      90.16(11) 89.68(11) 90.01(11)  
      V = 192.7(4) 
UB fit with 87 obs out of 116 (total:116,skipped:0) (75.00%)
   UB - matrix:
       0.095781    0.057326   -0.043828   (  0.000190    0.000163    0.000076 )
      -0.067183   -0.138903   -0.029818   (  0.000273    0.000235    0.000109 )
      -0.140674    0.105346   -0.015202   (  0.000227    0.000195    0.000091 )
   M - matrix:
       0.033477    0.000003   -0.000056   (  0.000082    0.000058    0.000020 )
       0.000003    0.033678    0.000028   (  0.000058    0.000079    0.000021 )
      -0.000056    0.000028    0.003041   (  0.000020    0.000021    0.000010 )
    unit cell:
       3.877(5)  3.865(5) 12.863(18)       
      90.16(11) 89.68(11) 90.01(11)  
      V = 192.7(4) 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
   UB - matrix:
       0.095392    0.057795   -0.043838   (  0.000172    0.000130    0.000069 )
      -0.067591   -0.138353   -0.029808   (  0.000220    0.000167    0.000089 )
      -0.140782    0.105609   -0.015141   (  0.000201    0.000153    0.000081 )
   M - matrix:
       0.033488   -0.000003   -0.000035   (  0.000072    0.000047    0.000018 )
      -0.000003    0.033635   -0.000009   (  0.000047    0.000058    0.000017 )
      -0.000035   -0.000009    0.003040   (  0.000018    0.000017    0.000008 )
UB fit with 97 obs out of 116 (total:116,skipped:0) (83.62%)
    unit cell:
       3.876(4)  3.868(4) 12.866(15)       
      89.95(9)  89.80(9)  89.99(9)   
      V = 192.9(4) 
UB fit with 97 obs out of 116 (total:116,skipped:0) (83.62%)
   UB - matrix:
       0.095392    0.057795   -0.043838   (  0.000172    0.000130    0.000069 )
      -0.067591   -0.138353   -0.029808   (  0.000220    0.000167    0.000089 )
      -0.140782    0.105609   -0.015141   (  0.000201    0.000153    0.000081 )
   M - matrix:
       0.033488   -0.000003   -0.000035   (  0.000072    0.000047    0.000018 )
      -0.000003    0.033635   -0.000009   (  0.000047    0.000058    0.000017 )
      -0.000035   -0.000009    0.003040   (  0.000018    0.000017    0.000008 )
    unit cell:
       3.876(4)  3.868(4) 12.866(15)       
      89.95(9)  89.80(9)  89.99(9)   
      V = 192.9(4) 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
116 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
HKL list info: 472 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095392    0.057795   -0.043838   (  0.000172    0.000130    0.000069 )
      -0.067591   -0.138353   -0.029808   (  0.000220    0.000167    0.000089 )
      -0.140782    0.105609   -0.015141   (  0.000201    0.000153    0.000081 )
   M - matrix:
       0.033488   -0.000003   -0.000035   (  0.000072    0.000047    0.000018 )
      -0.000003    0.033635   -0.000009   (  0.000047    0.000058    0.000017 )
      -0.000035   -0.000009    0.003040   (  0.000018    0.000017    0.000008 )
UB fit with 97 obs out of 116 (total:116,skipped:0) (83.62%)
    unit cell:
       3.876(4)  3.868(4) 12.866(15)       
      89.95(9)  89.80(9)  89.99(9)   
      V = 192.9(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095392    0.057795   -0.043838   (  0.000172    0.000130    0.000069 )
      -0.067591   -0.138353   -0.029808   (  0.000220    0.000167    0.000089 )
      -0.140782    0.105609   -0.015141   (  0.000201    0.000153    0.000081 )
   M - matrix:
       0.033488   -0.000003   -0.000035   (  0.000072    0.000047    0.000018 )
      -0.000003    0.033635   -0.000009   (  0.000047    0.000058    0.000017 )
      -0.000035   -0.000009    0.003040   (  0.000018    0.000017    0.000008 )
UB fit with 97 obs out of 116 (total:116,skipped:0) (83.62%)
    unit cell:
       3.876(4)  3.868(4) 12.866(15)       
      89.95(9)  89.80(9)  89.99(9)   
      V = 192.9(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    178.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=42, end=66,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_42.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_42.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_42.rpb
56 of 170 peaks identified as outliers and rejected
114 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
114 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5.tabbin file
114 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |        11    |    1.013 ( 0.124)   |    0.739 ( 0.081)   |    3.430 ( 0.711)   |
  2.51- 1.93  |        11    |    1.322 ( 0.153)   |    0.798 ( 0.198)   |    3.351 ( 0.703)   |
  1.91- 1.71  |        11    |    1.309 ( 0.200)   |    0.731 ( 0.072)   |    2.904 ( 0.710)   |
  1.68- 1.60  |        11    |    1.447 ( 0.408)   |    0.671 ( 0.142)   |    3.314 ( 0.718)   |
  1.60- 1.43  |        11    |    1.554 ( 0.313)   |    0.698 ( 0.098)   |    3.749 ( 0.819)   |
  1.43- 1.28  |        11    |    1.559 ( 0.305)   |    0.715 ( 0.187)   |    2.823 ( 0.852)   |
  1.28- 1.20  |        11    |    1.709 ( 0.325)   |    0.707 ( 0.100)   |    2.375 ( 0.779)   |
  1.17- 1.10  |        11    |    1.376 ( 0.290)   |    0.656 ( 0.066)   |    2.598 ( 1.147)   |
  1.07- 0.96  |        11    |    1.581 ( 0.394)   |    0.658 ( 0.064)   |    2.683 ( 0.920)   |
  0.96- 0.74  |        15    |    1.422 ( 0.325)   |    0.570 ( 0.068)   |    2.395 ( 0.951)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       114    |    1.429 ( 0.349)   |    0.690 ( 0.132)   |    2.942 ( 0.960)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.094908    0.057653   -0.043919   (  0.000086    0.000052    0.000032 )
      -0.067990   -0.138488   -0.029835   (  0.000064    0.000038    0.000024 )
      -0.141300    0.105440   -0.015091   (  0.000054    0.000032    0.000020 )
   M - matrix:
       0.033596   -0.000011   -0.000007   (  0.000024    0.000014    0.000006 )
      -0.000011    0.033620    0.000009   (  0.000014    0.000014    0.000005 )
      -0.000007    0.000009    0.003047   (  0.000006    0.000005    0.000003 )
    unit cell:
       3.8698(13)  3.8684(12) 12.850(6)       
      90.05(3)    89.96(3)    89.98(3)  
      V = 192.37(13) 
OTKP changes: 113 1 1 1 
OTKP changes: 113 1 1 1 
OTKP changes: 113 1 1 1 
OTKP changes: 113 1 1 1 
OTKP changes: 113 1 1 1 
OTKP changes: 113 1 1 1 

*** 3D peak analysis started - run 5 (2nd cycle) ***
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
HKL list info: 472 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094853    0.057665   -0.043927   (  0.000077    0.000046    0.000029 )
      -0.068031   -0.138479   -0.029842   (  0.000057    0.000034    0.000022 )
      -0.141329    0.105447   -0.015096   (  0.000050    0.000030    0.000019 )
   M - matrix:
       0.033599   -0.000012   -0.000003   (  0.000022    0.000012    0.000006 )
      -0.000012    0.033621    0.000008   (  0.000012    0.000013    0.000005 )
      -0.000003    0.000008    0.003048   (  0.000006    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.094853    0.057665   -0.043927   (  0.000077    0.000046    0.000029 )
      -0.068031   -0.138479   -0.029842   (  0.000057    0.000034    0.000022 )
      -0.141329    0.105447   -0.015096   (  0.000050    0.000030    0.000019 )
   M - matrix:
       0.033618    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033618    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000003 )
UB fit with 113 obs out of 114 (total:114,skipped:0) (99.12%)
    unit cell:
       3.8696(12)  3.8684(11) 12.848(5)       
      90.04(3)    89.98(3)    89.98(2)  
      V = 192.32(12) 
    unit cell:
       3.8685(4)  3.8685(4) 12.851(6)       
      90.0       90.0       90.0      
      V = 192.32(9) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094853    0.057665   -0.043927   (  0.000077    0.000046    0.000029 )
      -0.068031   -0.138479   -0.029842   (  0.000057    0.000034    0.000022 )
      -0.141329    0.105447   -0.015096   (  0.000050    0.000030    0.000019 )
   M - matrix:
       0.033599   -0.000012   -0.000003   (  0.000022    0.000012    0.000006 )
      -0.000012    0.033621    0.000008   (  0.000012    0.000013    0.000005 )
      -0.000003    0.000008    0.003048   (  0.000006    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.094853    0.057665   -0.043927   (  0.000077    0.000046    0.000029 )
      -0.068031   -0.138479   -0.029842   (  0.000057    0.000034    0.000022 )
      -0.141329    0.105447   -0.015096   (  0.000050    0.000030    0.000019 )
   M - matrix:
       0.033618    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033618    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000003 )
UB fit with 113 obs out of 114 (total:114,skipped:0) (99.12%)
    unit cell:
       3.8696(12)  3.8684(11) 12.848(5)       
      90.04(3)    89.98(3)    89.98(2)  
      V = 192.32(12) 
    unit cell:
       3.8685(4)  3.8685(4) 12.851(6)       
      90.0       90.0       90.0      
      V = 192.32(9) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    178.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=42, end=66,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_42.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_42.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_42.rpb
59 of 174 peaks identified as outliers and rejected
115 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
115 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5.tabbin file
115 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-13.2  |        81    |    1.227 ( 0.390)   |    0.825 ( 0.099)   |    3.558 ( 0.858)   |
 13.3-19.0  |        81    |    1.394 ( 0.566)   |    0.810 ( 0.104)   |    3.345 ( 1.000)   |
 19.0-23.2  |        81    |    1.323 ( 0.541)   |    0.769 ( 0.108)   |    3.143 ( 0.941)   |
 23.2-26.0  |        81    |    1.325 ( 0.503)   |    0.723 ( 0.101)   |    3.131 ( 1.105)   |
 26.0-29.2  |        81    |    1.325 ( 0.489)   |    0.696 ( 0.106)   |    3.080 ( 1.005)   |
 29.2-32.3  |        81    |    1.442 ( 0.523)   |    0.677 ( 0.097)   |    2.809 ( 1.040)   |
 32.3-35.0  |        81    |    1.337 ( 0.594)   |    0.635 ( 0.111)   |    3.042 ( 1.095)   |
 35.0-38.3  |        81    |    1.349 ( 0.512)   |    0.631 ( 0.113)   |    2.562 ( 1.169)   |
 38.4-41.8  |        81    |    1.450 ( 0.540)   |    0.612 ( 0.102)   |    2.986 ( 1.054)   |
 41.9-49.7  |        85    |    1.344 ( 0.496)   |    0.560 ( 0.112)   |    2.537 ( 0.881)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |       814    |    1.352 ( 0.522)   |    0.693 ( 0.135)   |    3.017 ( 1.063)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0026 b=0.95
 e2 dimension: a=-0.0128 b=1.41
 e3 dimension: a=-0.0062 b=1.25

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      4006 lp-corr:      4002
Maximum peak integral for reflections I/sig<=    100 - raw:    427785 lp-corr:    233391
Maximum peak integral for reflections I/sig<=  10000 - raw:   2180000 lp-corr:    384875
PROFFITPEAK - Finished at Mon May 08 20:31:04 2017
PROFFITMAIN - Started at Mon May 08 20:31:04 2017
OTKP changes: 812 2 5 4 
OTKP changes: 812 2 5 4 
OTKP changes: 812 2 5 4 
   No constraint
   UB - matrix:
       0.095155    0.057524   -0.043774   (  0.000025    0.000026    0.000010 )
      -0.067488   -0.138655   -0.029766   (  0.000024    0.000025    0.000010 )
      -0.141474    0.105052   -0.015310   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033624   -0.000031    0.000010   (  0.000009    0.000006    0.000002 )
      -0.000031    0.033570    0.000001   (  0.000006    0.000009    0.000002 )
       0.000010    0.000001    0.003037   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095155    0.057524   -0.043774   (  0.000025    0.000026    0.000010 )
      -0.067488   -0.138655   -0.029766   (  0.000024    0.000025    0.000010 )
      -0.141474    0.105052   -0.015310   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033597    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033597    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003037   (  0.000000    0.000000    0.000001 )
UB fit with 813 obs out of 814 (total:814,skipped:0) (99.88%)
    unit cell:
       3.8682(5)  3.8713(6) 12.872(2)        
      90.004(12) 90.054(12) 89.948(12) 
      V = 192.75(5) 
    unit cell:
       3.86979(16)  3.86979(16) 12.8713(14)       
      90.0         90.0         90.0        
      V = 192.75(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed

*** 3D integration started - run 5 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    178.06 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
UB fit with 115 obs out of 115 (total:115,skipped:0) (100.00%)
   UB - matrix:
       0.094757    0.057582   -0.043961   (  0.000078    0.000048    0.000030 )
      -0.068061   -0.138481   -0.029846   (  0.000061    0.000037    0.000023 )
      -0.141356    0.105438   -0.015091   (  0.000052    0.000032    0.000020 )
   M - matrix:
       0.033593   -0.000023   -0.000001   (  0.000023    0.000013    0.000006 )
      -0.000023    0.033610    0.000011   (  0.000013    0.000013    0.000005 )
      -0.000001    0.000011    0.003051   (  0.000006    0.000005    0.000003 )
    unit cell:
       3.8700(13)  3.8690(12) 12.841(5)       
      90.06(3)    89.99(3)    89.96(3)  
      V = 192.27(12) 
OTKP changes: 115 1 1 1 
OTKP changes: 115 1 1 1 
OTKP changes: 115 1 1 1 
   No constraint
   UB - matrix:
       0.094766    0.057655   -0.043901   (  0.000077    0.000047    0.000029 )
      -0.068039   -0.138442   -0.029821   (  0.000061    0.000037    0.000023 )
      -0.141243    0.105422   -0.015064   (  0.000051    0.000031    0.000019 )
   M - matrix:
       0.033559   -0.000007   -0.000004   (  0.000022    0.000013    0.000006 )
      -0.000007    0.033604    0.000009   (  0.000013    0.000013    0.000005 )
      -0.000004    0.000009    0.003043   (  0.000006    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.094766    0.057655   -0.043901   (  0.000077    0.000047    0.000029 )
      -0.068039   -0.138442   -0.029821   (  0.000061    0.000037    0.000023 )
      -0.141243    0.105422   -0.015064   (  0.000051    0.000031    0.000019 )
   M - matrix:
       0.033597    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033597    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000003 )
UB fit with 115 obs out of 115 (total:115,skipped:0) (100.00%)
    unit cell:
       3.8719(12)  3.8693(12) 12.857(5)       
      90.05(3)    89.98(3)    89.99(2)  
      V = 192.62(12) 
    unit cell:
       3.8701(4)  3.8701(4) 12.861(7)       
      90.0       90.0       90.0      
      V = 192.62(11) 
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
HKL list info: 540 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094766    0.057655   -0.043901   (  0.000077    0.000047    0.000029 )
      -0.068039   -0.138442   -0.029821   (  0.000061    0.000037    0.000023 )
      -0.141243    0.105422   -0.015064   (  0.000051    0.000031    0.000019 )
   M - matrix:
       0.033559   -0.000007   -0.000004   (  0.000022    0.000013    0.000006 )
      -0.000007    0.033604    0.000009   (  0.000013    0.000013    0.000005 )
      -0.000004    0.000009    0.003043   (  0.000006    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.094766    0.057655   -0.043901   (  0.000077    0.000047    0.000029 )
      -0.068039   -0.138442   -0.029821   (  0.000061    0.000037    0.000023 )
      -0.141243    0.105422   -0.015064   (  0.000051    0.000031    0.000019 )
   M - matrix:
       0.033597    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033597    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000003 )
UB fit with 115 obs out of 115 (total:115,skipped:0) (100.00%)
    unit cell:
       3.8719(12)  3.8693(12) 12.857(5)       
      90.05(3)    89.98(3)    89.99(2)  
      V = 192.62(12) 
    unit cell:
       3.8701(4)  3.8701(4) 12.861(7)       
      90.0       90.0       90.0      
      V = 192.62(11) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094766    0.057655   -0.043901   (  0.000077    0.000047    0.000029 )
      -0.068039   -0.138442   -0.029821   (  0.000061    0.000037    0.000023 )
      -0.141243    0.105422   -0.015064   (  0.000051    0.000031    0.000019 )
   M - matrix:
       0.033559   -0.000007   -0.000004   (  0.000022    0.000013    0.000006 )
      -0.000007    0.033604    0.000009   (  0.000013    0.000013    0.000005 )
      -0.000004    0.000009    0.003043   (  0.000006    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.094766    0.057655   -0.043901   (  0.000077    0.000047    0.000029 )
      -0.068039   -0.138442   -0.029821   (  0.000061    0.000037    0.000023 )
      -0.141243    0.105422   -0.015064   (  0.000051    0.000031    0.000019 )
   M - matrix:
       0.033597    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033597    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000003 )
UB fit with 115 obs out of 115 (total:115,skipped:0) (100.00%)
    unit cell:
       3.8719(12)  3.8693(12) 12.857(5)       
      90.05(3)    89.98(3)    89.99(2)  
      V = 192.62(12) 
    unit cell:
       3.8701(4)  3.8701(4) 12.861(7)       
      90.0       90.0       90.0      
      V = 192.62(11) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 5) *******
   No constraint
   UB - matrix:
       0.183192   -0.000045   -0.000021   (  0.000046    0.000028    0.000017 )
       0.000009    0.183315    0.000045   (  0.000052    0.000032    0.000020 )
       0.000004    0.000013    0.055165   (  0.000084    0.000051    0.000032 )
   M - matrix:
       0.033559   -0.000007   -0.000004   (  0.000017    0.000011    0.000006 )
      -0.000007    0.033604    0.000009   (  0.000011    0.000012    0.000005 )
      -0.000004    0.000009    0.003043   (  0.000006    0.000005    0.000004 )
   Constraint
   UB - matrix:
       0.183192   -0.000045   -0.000021   (  0.000046    0.000028    0.000017 )
       0.000009    0.183315    0.000045   (  0.000052    0.000032    0.000020 )
       0.000004    0.000013    0.055165   (  0.000084    0.000051    0.000032 )
   M - matrix:
       0.033597    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033597    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000003 )
UB fit with 115 obs out of 115 (total:115,skipped:0) (100.00%)
    unit cell:
       3.8719(10)  3.8693(7) 12.858(7)        
      90.05(3)    89.98(3)   89.989(19) 
      V = 192.63(13) 
    unit cell:
       3.8701(4)  3.8701(4) 12.861(7)       
      90.0       90.0       90.0      
      V = 192.63(11) 
*** End best per run unit cell (run 5) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    178.06 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=66, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=42, end=66,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_42.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_5_42.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_5_42.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095207    0.057582   -0.043805   (  0.000025    0.000026    0.000010 )
      -0.067543   -0.138802   -0.029807   (  0.000026    0.000027    0.000011 )
      -0.141597    0.105138   -0.015314   (  0.000025    0.000026    0.000010 )
   M - matrix:
       0.033676   -0.000030    0.000011   (  0.000009    0.000007    0.000002 )
      -0.000030    0.033636    0.000005   (  0.000007    0.000010    0.000002 )
       0.000011    0.000005    0.003042   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095207    0.057582   -0.043805   (  0.000025    0.000026    0.000010 )
      -0.067543   -0.138802   -0.029807   (  0.000026    0.000027    0.000011 )
      -0.141597    0.105138   -0.015314   (  0.000025    0.000026    0.000010 )
   M - matrix:
       0.033648    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033648    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 813 obs out of 814 (total:814,skipped:0) (99.88%)
    unit cell:
       3.8652(6)  3.8675(6) 12.860(2)        
      90.028(13) 90.063(13) 89.949(12) 
      V = 192.25(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.856(2)       
      90.0       90.0       90.0      
      V = 192.25(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
2420 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:31:08 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=511.4783 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      174     429     606     751     853    1163    1598    2025    2291    2400    2419
Percent      7.2    17.7    25.1    31.0    35.3    48.1    66.1    83.7    94.7    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2416     99.83 (completely separated)
 10- 20            4      0.17
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2420    100.00%
Overall                   0.19% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    458909           241       1095959.72          73.37     100.00
    457487-    209844           241        307229.51          36.39     100.00
    209689-    111553           241        145469.44          23.80     100.00
    111553-     65413           241         86687.45          16.27     100.00
     65207-     37608           241         50224.40          10.79     100.00
     37463-     21838           241         29381.78           7.59      97.51
     21827-     10826           241         16004.20           4.61      68.05
     10825-      5191           241          7705.16           2.37      24.48
      5181-      1163           241          3097.26           0.97       2.07
      1143-    -10333           250         -1474.62          -0.35       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2419        173375.46          17.51      68.95
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           241        570253.59          48.83       85.06
      1.87-      1.60           241        213971.75          25.01       84.23
      1.60-      1.34           241        289264.34          25.02       86.31
      1.34-      1.21           241        117898.45          15.61       71.37
      1.21-      1.10           241        185493.11          20.85       81.74
      1.10-      1.02           241        130437.81          15.36       85.06
      1.02-      0.93           241         76379.99           8.71       62.66
      0.93-      0.88           241         53990.23           6.53       50.62
      0.88-      0.82           241         72819.54           6.60       51.87
      0.82-      0.73           250         28650.50           3.17       32.00
------------------------------------------------------------------------------------
      6.42-      0.73          2419        173375.46          17.51       68.95
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:31:08 2017
Sorting 2419 observations
115 unique observations with >     7.00 F2/sig(F2)
2419 observations in 5 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
Total number of frames 444
Maximum number of 115 frame scales suggested for reliable scaling
Glued frame scales: 4 frame = 1 scale
2419 observations in 5 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      16      99
    5       0      16     116
Total number of frames 116
Number of detector regions 16
Observations within the detector region: min=54 (region #14), max=264 (region #4), average=151.2
1336 observations >     7.00 F2/sig(F2)
1336 observations in 5 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      15      98
    5       0      15     114
Total number of frames 114
Observations within the detector region: min=31 (region #14), max=151 (region #5), average=83.5
Removing 'redundancy=1' reflections
Average redundancy: 10.0 (Out of 1336 removed 15 = 1321, unique = 132)
1321 observations in 5 runs
Run #  start #  end #  total #
    1       0      27      28
    2       0      25      54
    3       0      27      82
    4       0      15      98
    5       0      15     114
Total number of frames 114
Observations within the detector region: min=31 (region #14), max=151 (region #5), average=82.6
132 unique data precomputed (should be 132)
132 unique data with 1321 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 10.0 (Out of 1321 removed 0 = 1321, unique = 132)
132 unique data precomputed (should be 132)
132 unique data with 1321 observations
RMS deviation of equivalent data = 0.22140
Rint = 0.14951
6 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14411,  wR=   0.21781
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14109,  wR=   0.21251,  Acormin=0.798,  Acormax=1.201, Acor_av=0.948
 F test:    Probability=0.744, F=     1.039
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13250,  wR=   0.20621,  Acormin=0.728,  Acormax=1.290, Acor_av=0.963
 F test:    Probability=0.997, F=     1.175
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.12849,  wR=   0.19999,  Acormin=0.557,  Acormax=1.532, Acor_av=0.821
 F test:    Probability=0.833, F=     1.058
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12110,  wR=   0.19423,  Acormin=0.555,  Acormax=1.510, Acor_av=0.832
 F test:    Probability=0.998, F=     1.188
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.11828,  wR=   0.19364,  Acormin=0.538,  Acormax=1.578, Acor_av=0.803
 F test:    Probability=0.759, F=     1.042
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12400,  wR=   0.18586,  Acormin=0.419,  Acormax=1.784, Acor_av=0.751
 F test:    Probability=0.000, F=     0.946
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11508,  wR=   0.17888,  Acormin=0.408,  Acormax=1.705, Acor_av=0.764
 F test:    Probability=0.939, F=     1.095
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11274,  wR=   0.17702,  Acormin=0.416,  Acormax=1.791, Acor_av=0.742
 F test:    Probability=0.984, F=     1.134
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.11702,  wR=   0.18071,  Acormin=0.229,  Acormax=1.539, Acor_av=0.564
 F test:    Probability=0.760, F=     1.042
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10399,  wR=   0.16761,  Acormin=0.348,  Acormax=1.737, Acor_av=0.715
 F test:    Probability=1.000, F=     1.325
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.10741,  wR=   0.17080,  Acormin=0.332,  Acormax=1.625, Acor_av=0.667
 F test:    Probability=1.000, F=     1.238
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09289,  wR=   0.15803,  Acormin=0.251,  Acormax=0.750, Acor_av=0.444
 F test:    Probability=1.000, F=     1.646
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09062,  wR=   0.15292,  Acormin=0.263,  Acormax=0.893, Acor_av=0.458
 F test:    Probability=1.000, F=     1.712
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08881,  wR=   0.14811,  Acormin=0.249,  Acormax=1.205, Acor_av=0.474
 F test:    Probability=1.000, F=     1.759

Final absorption model (ne=4, no=1):
   Rint=   0.12110, Acormin=0.555, Acormax=1.510, Acor_av=0.832

Combined refinement in use
Rint:    0.16014
There are 114 active scales (one needs to be fixed)
Refinement control: frame scale #68 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00550
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 154 pars with 11935 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22140
Using Levenberg-Marquardt:    0.00010
New wR=   0.13870
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.14951 with corrections    0.09196
Rint for all data:        0.16014 with corrections    0.10420
2 observations identified as outliers and rejected
Cycle 2
wR=   0.13364
Using Levenberg-Marquardt:    0.00001
New wR=   0.13096
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.14713 with corrections    0.09010
Rint for all data:        0.16014 with corrections    0.10438
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13096
Using Levenberg-Marquardt:    0.00000
New wR=   0.12950
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.14713 with corrections    0.08906
Rint for all data:        0.16014 with corrections    0.10338
0 observations identified as outliers and rejected
Cycle 4
wR=   0.12950
Using Levenberg-Marquardt:    0.00000
New wR=   0.12985
Using Levenberg-Marquardt:    0.00000
New wR=   0.12985
Using Levenberg-Marquardt:    0.00001
New wR=   0.12985
Using Levenberg-Marquardt:    0.00010
New wR=   0.12985
Using Levenberg-Marquardt:    0.00100
New wR=   0.12984
Using Levenberg-Marquardt:    0.01000
New wR=   0.12980
Using Levenberg-Marquardt:    0.10000
New wR=   0.12966
Using Levenberg-Marquardt:    1.00000
New wR=   0.12954
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.14713 with corrections    0.08911
Rint for all data:        0.16014 with corrections    0.10344
Final wR=   0.12954
Final frame scales: Min=  0.8152 Max=  1.6973
Final detector scales: Min=  0.8792 Max=  1.0199
Final absorption correction factors: Amin=  0.4742 Amax=  1.5619
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-11433.2217 max=3872529.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=385.6415 max=29042.9043

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/5 frame:2/111
2419 reflections read from tmp file
361 reflections are rejected (342 as outliers, 19 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     24     26     13     11     19     38     35     23     67

Initial Chi^2=   1.83852
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.92872
Current error model SIG(F2)^2 = 243.47*I_RAW +  44.39*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97693
Current error model SIG(F2)^2 = 198.21*I_RAW +  72.50*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99612
Current error model SIG(F2)^2 = 187.30*I_RAW +  79.08*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99919
Current error model SIG(F2)^2 = 185.15*I_RAW +  80.70*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99982
Current error model SIG(F2)^2 = 184.68*I_RAW +  81.07*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99982
Final error model SIG(F2)^2 = 184.68*I_RAW +  81.07*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3872530-    437290           241        988916.63          35.54     100.00
    437134-    192444           241        295351.28          17.39     100.00
    191671-    109797           241        136899.78          12.31     100.00
    109736-     61325           241         84839.83           8.51     100.00
     61306-     37633           241         48830.83           6.17      99.59
     37469-     22191           241         29397.58           4.72      91.29
     22171-     10755           241         16159.78           3.18      44.40
     10752-      5103           241          7694.18           2.03       8.30
      5086-      1087           241          3124.22           1.11       0.83
      1081-    -11433           250         -1582.08          -0.42       0.00
------------------------------------------------------------------------------------
   3872530-    -11433          2419        160358.45           9.02      64.20
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           241        501095.19          23.98       85.06
      1.87-      1.60           241        196977.30          12.59       75.93
      1.60-      1.34           241        270616.49          12.65       82.16
      1.34-      1.21           241        112148.62           8.02       67.63
      1.21-      1.10           241        175483.94          10.65       76.76
      1.10-      1.02           241        127168.24           8.02       76.35
      1.02-      0.93           241         75522.86           4.84       59.34
      0.93-      0.88           241         51146.87           3.76       47.72
      0.88-      0.82           241         69555.95           3.83       44.40
      0.82-      0.73           250         28782.60           2.10       28.00
------------------------------------------------------------------------------------
      6.42-      0.73          2419        160358.45           9.02       64.20
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           241        501095.19          23.98       85.06
      6.42-      1.60           482        349036.25          18.29       80.50
      6.42-      1.34           723        322896.33          16.41       81.05
      6.42-      1.21           964        270209.40          14.31       77.70
      6.42-      1.10          1205        251264.31          13.58       77.51
      6.42-      1.02          1446        230581.63          12.65       77.32
      6.42-      0.93          1687        208430.38          11.54       74.75
      6.42-      0.88          1928        188769.94          10.56       71.37
      6.42-      0.82          2169        175523.94           9.82       68.37
      6.42-      0.73          2419        160358.45           9.02       64.20
------------------------------------------------------------------------------------
      6.42-      0.73          2419        160358.45           9.02       64.20
 
Scale applied to data: s=0.258 (maximum obs:3872529.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.103; Rsigma      0.062:  data 2419  -> merged 277
With outlier rejection...
Rint      0.093; Rsigma      0.062:  data 2389  -> merged 277
Rejected total: 30, method kkm 25, method Blessing 5

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727395, 6.428143


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    1.87       20       21    13.20    95.24      264
   1.85 -    1.44       21       21    16.95   100.00      356
   1.43 -    1.24       21       21    12.86   100.00      270
   1.23 -    1.14       21       21    12.62   100.00      265
   1.12 -    1.04       21       21    10.90   100.00      229
   1.04 -    0.96       21       21     8.57   100.00      180
   0.96 -    0.92       21       21     7.81   100.00      164
   0.92 -    0.88       21       21     7.81   100.00      164
   0.88 -    0.85       21       21     7.43   100.00      156
   0.84 -    0.80       29       29     6.69   100.00      194
 ---------------------------------------------------------------
  12.86 -    0.80      217      218    10.33    99.54     2242
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:31:09 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865169   3.867498  12.860475  90.0275  90.0630  89.9491 

    2389 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.97


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1192   1200   1188   1195   1790   1600   1604   2389


N (int>3sigma) =      0    766    773    835    679   1187   1014   1017   1529


Mean intensity =    0.0   41.0   40.5   29.5   15.6   37.0   42.3   42.5   41.1


Mean int/sigma =    0.0    9.3    9.2    8.3    5.3    8.9    9.0    9.0    9.0

Lattice type: P chosen          Volume:       192.25

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.867   12.860   89.97   89.94   89.95 

Niggli form:     a.a =    14.940      b.b =    14.958      c.c =   165.392
                 b.c =     0.024      a.c =     0.055      a.b =     0.013 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.064    TETRAGONAL P-lattice R(int) = 0.093 [  2112] Vol =    192.2
Cell:    3.865   3.867  12.860   89.97   89.94   89.95    Volume:       192.25
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.068  ORTHORHOMBIC C-lattice R(int) = 0.092 [  2069] Vol =    384.5
Cell:    5.470   5.465  12.860   90.03   89.94   89.97    Volume:       384.49
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.061  ORTHORHOMBIC P-lattice R(int) = 0.091 [  2050] Vol =    192.2
Cell:    3.865   3.867  12.860   89.97   89.94   89.95    Volume:       192.25
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.036    MONOCLINIC C-lattice R(int) = 0.091 [  1855] Vol =    192.2
Cell:    5.470   5.465  12.860   90.03   90.06   90.03    Volume:       384.49
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.044    MONOCLINIC C-lattice R(int) = 0.091 [  1855] Vol =    192.2
Cell:    5.470   5.465  12.860   89.97   90.06   89.97    Volume:       384.49
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.027    MONOCLINIC P-lattice R(int) = 0.090 [  1839] Vol =    192.2
Cell:    3.865   3.867  12.860   90.03   90.06   89.95    Volume:       192.25
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.060    MONOCLINIC P-lattice R(int) = 0.088 [  1881] Vol =    192.2
Cell:    3.865  12.860   3.867   89.97   90.05   90.06    Volume:       192.25
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.056    MONOCLINIC P-lattice R(int) = 0.089 [  1838] Vol =    192.2
Cell:    3.867   3.865  12.860   90.06   90.03   89.95    Volume:       192.25
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.084 [  1486] Vol =    192.2
Cell:    3.865   3.867  12.860   89.97   89.94   89.95    Volume:       192.25
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1192   1200   1188   1195   1790   1604   1600   2389


N (int>3sigma) =      0    766    773    835    679   1187   1017   1014   1529


Mean intensity =    0.0   41.0   40.5   29.5   15.6   37.0   42.5   42.3   41.1


Mean int/sigma =    0.0    9.3    9.2    8.3    5.3    8.9    9.0    9.0    9.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.101 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        17    25    66    20   378   356   358   249
 N I>3s   11    17     0     0   286   240   224   148
 <I>    52.6  45.1  -0.1   0.2  40.0  46.9  18.2  28.5
 <I/s>   9.4  10.0  -0.0   0.3  11.4  11.6   6.2   7.1


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.093     2057
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.094     2125

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865169   3.867498  12.860475  89.9725  89.9370  89.9491
ZERR    1.00   0.000588   0.000603   0.002126   0.0130   0.0129   0.0125
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3617044-  323846      329      320       27   11.9    823649.54    31.69    0.067    0.083
   317333-  120727      276      270       27   10.0    208598.02    14.56    0.113    0.132
   120695-   74985      289      284       27   10.5    104228.23     9.84    0.123    0.150
    74270-   45317      229      224       27    8.3     57851.04     6.97    0.172    0.210
    44285-   28340      246      242       27    9.0     35234.41     4.74    0.219    0.264
    28069-   17266      213      213       27    7.9     23009.84     3.90    0.280    0.338
    17000-    8999      210      210       27    7.8     12366.51     2.69    0.294    0.365
     8829-    4379      202      201       27    7.4      6002.29     1.71    0.373    0.521
     4021-    1279      193      193       27    7.1      2489.49     0.70    0.744    1.033
      933-   -4783      232      232       34    6.8      -383.27    -0.08    0.966    3.261
------------------------------------------------------------------------------------------
  3617044-   -4783     2419     2389      277    8.6    159092.33     8.97    0.093    0.120
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      383      379       27            14.0    377966.90    19.81    0.052    0.063     0.029
1.69-1.29      414      412       27            15.3    229513.54    11.63    0.089    0.103     0.046
1.29-1.15      335      334       27            12.4    116584.23     8.17    0.124    0.161     0.079
1.14-1.03      309      301       27            11.1    171332.76     9.79    0.127    0.161     0.073
1.02-0.94      217      213       27             7.9     63887.10     4.46    0.175    0.175     0.132
0.94-0.89      222      218       27             8.1     62531.48     4.45    0.177    0.224     0.149
0.89-0.84      205      204       28             7.3     68105.78     3.80    0.121    0.120     0.133
0.84-0.80      183      181       27             6.7     36700.85     2.39    0.150    0.174     0.212
0.79-0.76       87       86       27             3.2     14637.45     1.65    0.292    0.305     0.414
0.76-0.73       64       61       33             1.8     44543.86     3.02    0.119    0.122     0.216
------------------------------------------------------------------------------------------------------
 inf-0.73     2419     2389      277             8.6    159092.33     8.97    0.093    0.120     0.062
 inf-0.80     2268     2242      217            10.3    167750.03     9.41    0.092    0.117     0.060
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      379       28       27   96.4     14.0    377966.90    78.86    0.052    0.009
1.69-1.29      412       27       27  100.0     15.3    229513.54    44.95    0.089    0.015
1.29-1.15      334       27       27  100.0     12.4    116584.23    28.94    0.124    0.024
1.14-1.03      301       27       27  100.0     11.1    171332.76    33.55    0.127    0.023
1.02-0.94      213       27       27  100.0      7.9     63887.10    12.52    0.175    0.044
0.94-0.89      218       27       27  100.0      8.1     62531.48    12.85    0.177    0.057
0.89-0.84      204       28       28  100.0      7.3     68105.78    10.09    0.121    0.045
0.84-0.80      181       27       27  100.0      6.7     36700.85     6.08    0.150    0.085
0.79-0.76       86       27       27  100.0      3.2     14637.45     3.28    0.292    0.246
0.76-0.73       61       44       33   75.0      1.8     44543.86     4.55    0.119    0.136
--------------------------------------------------------------------------------------------
 inf-0.73     2389      289      277   95.8      8.6    159092.33    32.38    0.093    0.029
 inf-0.80     2242      218      217   99.5     10.3    167750.03    34.25    0.092    0.023
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095207    0.057582   -0.043805   (  0.000025    0.000026    0.000010 )
      -0.067543   -0.138802   -0.029807   (  0.000026    0.000027    0.000011 )
      -0.141597    0.105138   -0.015314   (  0.000025    0.000026    0.000010 )
   M - matrix:
       0.033676   -0.000030    0.000011   (  0.000009    0.000007    0.000002 )
      -0.000030    0.033636    0.000005   (  0.000007    0.000010    0.000002 )
       0.000011    0.000005    0.003042   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095207    0.057582   -0.043805   (  0.000025    0.000026    0.000010 )
      -0.067543   -0.138802   -0.029807   (  0.000026    0.000027    0.000011 )
      -0.141597    0.105138   -0.015314   (  0.000025    0.000026    0.000010 )
   M - matrix:
       0.033648    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033648    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8652(6)  3.8675(6) 12.860(2)        
      90.028(13) 90.063(13) 89.949(12) 
      V = 192.25(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.856(2)       
      90.0       90.0       90.0      
      V = 192.25(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=511.4783 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      348     858    1212    1502    1706    2326    3196    4050    4582    4800    4838
Percent      7.2    17.7    25.1    31.0    35.3    48.1    66.1    83.7    94.7    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2416     99.83 (completely separated)
 10- 20            4      0.17
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2420    100.00%
Overall                   0.19% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    458909           241       1095959.72          73.37     100.00
    457487-    209844           241        307229.51          36.39     100.00
    209689-    111553           241        145469.44          23.80     100.00
    111553-     65413           241         86687.45          16.27     100.00
     65207-     37608           241         50224.40          10.79     100.00
     37463-     21838           241         29381.78           7.59      97.51
     21827-     10826           241         16004.20           4.61      68.05
     10825-      5191           241          7705.16           2.37      24.48
      5181-      1163           241          3097.26           0.97       2.07
      1143-    -10333           250         -1474.62          -0.35       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2419        173375.46          17.51      68.95
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           241        570253.59          48.83       85.06
      1.87-      1.60           241        213971.75          25.01       84.23
      1.60-      1.34           241        289264.34          25.02       86.31
      1.34-      1.21           241        117898.45          15.61       71.37
      1.21-      1.10           241        185493.11          20.85       81.74
      1.10-      1.02           241        130437.81          15.36       85.06
      1.02-      0.93           241         76379.99           8.71       62.66
      0.93-      0.88           241         53990.23           6.53       50.62
      0.88-      0.82           241         72819.54           6.60       51.87
      0.82-      0.73           250         28650.50           3.17       32.00
------------------------------------------------------------------------------------
      6.42-      0.73          2419        173375.46          17.51       68.95
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:31:10 2017
Sorting 2419 observations
86 unique observations with >     7.00 F2/sig(F2)
2419 observations in 5 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
Total number of frames 444
Maximum number of 86 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
2419 observations in 5 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
Total number of frames 77
Number of detector regions 16
Observations within the detector region: min=54 (region #14), max=264 (region #4), average=151.2
1336 observations >     7.00 F2/sig(F2)
1336 observations in 5 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
Total number of frames 77
Observations within the detector region: min=31 (region #14), max=151 (region #5), average=83.5
Removing 'redundancy=1' reflections
Average redundancy: 13.0 (Out of 1336 removed 11 = 1325, unique = 102)
1325 observations in 5 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
Total number of frames 77
Observations within the detector region: min=31 (region #14), max=151 (region #5), average=82.8
102 unique data precomputed (should be 102)
102 unique data with 1325 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 13.0 (Out of 1325 removed 0 = 1325, unique = 102)
102 unique data precomputed (should be 102)
102 unique data with 1325 observations
RMS deviation of equivalent data = 0.22616
Rint = 0.14949
6 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14462,  wR=   0.21853
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14173,  wR=   0.21367,  Acormin=0.802,  Acormax=1.203, Acor_av=0.947
 F test:    Probability=0.736, F=     1.037
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13313,  wR=   0.20737,  Acormin=0.730,  Acormax=1.293, Acor_av=0.962
 F test:    Probability=0.997, F=     1.172
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.12911,  wR=   0.20250,  Acormin=0.557,  Acormax=1.512, Acor_av=0.821
 F test:    Probability=0.836, F=     1.058
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12153,  wR=   0.19686,  Acormin=0.556,  Acormax=1.507, Acor_av=0.831
 F test:    Probability=0.999, F=     1.191
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.11926,  wR=   0.19708,  Acormin=0.535,  Acormax=1.535, Acor_av=0.801
 F test:    Probability=0.709, F=     1.032
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12521,  wR=   0.18951,  Acormin=0.418,  Acormax=1.779, Acor_av=0.748
 F test:    Probability=0.000, F=     0.934
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11640,  wR=   0.18282,  Acormin=0.407,  Acormax=1.705, Acor_av=0.760
 F test:    Probability=0.904, F=     1.078
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11509,  wR=   0.18184,  Acormin=0.411,  Acormax=1.765, Acor_av=0.736
 F test:    Probability=0.944, F=     1.097
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.12009,  wR=   0.18637,  Acormin=0.212,  Acormax=1.534, Acor_av=0.551
 F test:    Probability=0.000, F=     0.998
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10652,  wR=   0.17173,  Acormin=0.345,  Acormax=1.775, Acor_av=0.714
 F test:    Probability=1.000, F=     1.273
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11091,  wR=   0.17563,  Acormin=0.328,  Acormax=1.659, Acor_av=0.664
 F test:    Probability=0.997, F=     1.171
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09403,  wR=   0.16094,  Acormin=0.243,  Acormax=0.733, Acor_av=0.426
 F test:    Probability=1.000, F=     1.619
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09229,  wR=   0.15580,  Acormin=0.252,  Acormax=0.843, Acor_av=0.441
 F test:    Probability=1.000, F=     1.665
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.09044,  wR=   0.15050,  Acormin=0.229,  Acormax=1.169, Acor_av=0.457
 F test:    Probability=1.000, F=     1.711

Final absorption model (ne=4, no=1):
   Rint=   0.12153, Acormin=0.556, Acormax=1.507, Acor_av=0.831

Combined refinement in use
Rint:    0.16050
There are 77 active scales (one needs to be fixed)
Refinement control: frame scale #48 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00549
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 117 pars with 6903 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22616
Using Levenberg-Marquardt:    0.00010
New wR=   0.14458
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14949 with corrections    0.09368
Rint for all data:        0.16050 with corrections    0.10621
2 observations identified as outliers and rejected
Cycle 2
wR=   0.13906
Using Levenberg-Marquardt:    0.00001
New wR=   0.13597
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14768 with corrections    0.09177
Rint for all data:        0.16050 with corrections    0.10624
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13597
Using Levenberg-Marquardt:    0.00000
New wR=   0.13433
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14768 with corrections    0.09068
Rint for all data:        0.16050 with corrections    0.10521
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13433
Using Levenberg-Marquardt:    0.00000
New wR=   0.13452
Using Levenberg-Marquardt:    0.00000
New wR=   0.13452
Using Levenberg-Marquardt:    0.00001
New wR=   0.13452
Using Levenberg-Marquardt:    0.00010
New wR=   0.13452
Using Levenberg-Marquardt:    0.00100
New wR=   0.13452
Using Levenberg-Marquardt:    0.01000
New wR=   0.13450
Using Levenberg-Marquardt:    0.10000
New wR=   0.13447
Using Levenberg-Marquardt:    1.00000
New wR=   0.13440
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14768 with corrections    0.09071
Rint for all data:        0.16050 with corrections    0.10526
Final wR=   0.13440
Final frame scales: Min=  0.9124 Max=  1.6468
Final detector scales: Min=  0.8672 Max=  1.0226
Final absorption correction factors: Amin=  0.5024 Amax=  1.4999
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-10936.4736 max=3844133.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=394.3727 max=28829.9414

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/5 frame:2/111
2419 reflections read from tmp file
368 reflections are rejected (356 as outliers, 12 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     12     18     11     11     12     16     14     10     87

Initial Chi^2=   1.77473
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.96937
Current error model SIG(F2)^2 = 215.56*I_RAW +  55.51*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99223
Current error model SIG(F2)^2 = 193.57*I_RAW +  72.86*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99857
Current error model SIG(F2)^2 = 188.70*I_RAW +  76.84*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99970
Current error model SIG(F2)^2 = 187.69*I_RAW +  77.75*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99993
Current error model SIG(F2)^2 = 187.47*I_RAW +  77.95*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99993
Final error model SIG(F2)^2 = 187.47*I_RAW +  77.95*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3844134-    440417           241        990200.16          35.29     100.00
    438782-    191588           241        294608.68          17.32     100.00
    191570-    109550           241        137135.50          12.26     100.00
    109275-     61625           241         84908.26           8.37     100.00
     61583-     37723           241         48750.29           6.12      99.59
     37633-     22329           241         29412.35           4.71      91.29
     22302-     10766           241         16168.04           3.18      43.57
     10715-      5107           241          7702.66           2.04       8.30
      5069-      1088           241          3118.96           1.10       0.83
      1084-    -10936           250         -1577.76          -0.42       0.00
------------------------------------------------------------------------------------
   3844134-    -10936          2419        160437.68           8.96      64.12
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           241        501523.16          23.81       85.06
      1.87-      1.60           241        197749.59          12.50       75.93
      1.60-      1.34           241        270771.02          12.57       82.16
      1.34-      1.21           241        111988.11           7.97       67.22
      1.21-      1.10           241        175246.36          10.59       76.76
      1.10-      1.02           241        126781.49           7.97       76.35
      1.02-      0.93           241         75872.24           4.82       59.34
      0.93-      0.88           241         51155.60           3.74       47.72
      0.88-      0.82           241         69476.55           3.81       43.98
      0.82-      0.73           250         28731.15           2.09       28.00
------------------------------------------------------------------------------------
      6.42-      0.73          2419        160437.68           8.96       64.12
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           241        501523.16          23.81       85.06
      6.42-      1.60           482        349636.38          18.16       80.50
      6.42-      1.34           723        323347.92          16.30       81.05
      6.42-      1.21           964        270507.97          14.21       77.59
      6.42-      1.10          1205        251455.65          13.49       77.43
      6.42-      1.02          1446        230676.62          12.57       77.25
      6.42-      0.93          1687        208561.71          11.46       74.69
      6.42-      0.88          1928        188885.95          10.50       71.32
      6.42-      0.82          2169        175618.24           9.75       68.28
      6.42-      0.73          2419        160437.68           8.96       64.12
------------------------------------------------------------------------------------
      6.42-      0.73          2419        160437.68           8.96       64.12
 
Scale applied to data: s=0.260 (maximum obs:3844133.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.105; Rsigma      0.062:  data 2419  -> merged 205
With outlier rejection...
Rint      0.097; Rsigma      0.062:  data 2397  -> merged 205
Rejected total: 22, method kkm 15, method Blessing 7

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727395, 6.428144


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    2.14       15       16    12.53    93.75      188
   2.08 -    1.60       16       16    20.44   100.00      327
   1.55 -    1.29       16       16    17.25   100.00      276
   1.29 -    1.18       16       16    17.56   100.00      281
   1.17 -    1.07       16       16    14.06   100.00      225
   1.06 -    0.97       16       16    15.13   100.00      242
   0.97 -    0.93       16       16    11.31   100.00      181
   0.93 -    0.88       16       16    10.25   100.00      164
   0.88 -    0.84       16       16    11.50   100.00      184
   0.84 -    0.80       19       19     9.53   100.00      181
 ---------------------------------------------------------------
  12.86 -    0.80      162      163    13.88    99.39     2249
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:31:09 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865169   3.867498  12.860475  90.0275  90.0630  89.9491 

    2389 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.97


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1192   1200   1188   1195   1790   1600   1604   2389


N (int>3sigma) =      0    766    773    835    679   1187   1014   1017   1529


Mean intensity =    0.0   41.0   40.5   29.5   15.6   37.0   42.3   42.5   41.1


Mean int/sigma =    0.0    9.3    9.2    8.3    5.3    8.9    9.0    9.0    9.0

Lattice type: P chosen          Volume:       192.25

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.867   12.860   89.97   89.94   89.95 

Niggli form:     a.a =    14.940      b.b =    14.958      c.c =   165.392
                 b.c =     0.024      a.c =     0.055      a.b =     0.013 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.064    TETRAGONAL P-lattice R(int) = 0.093 [  2112] Vol =    192.2
Cell:    3.865   3.867  12.860   89.97   89.94   89.95    Volume:       192.25
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.068  ORTHORHOMBIC C-lattice R(int) = 0.092 [  2069] Vol =    384.5
Cell:    5.470   5.465  12.860   90.03   89.94   89.97    Volume:       384.49
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.061  ORTHORHOMBIC P-lattice R(int) = 0.091 [  2050] Vol =    192.2
Cell:    3.865   3.867  12.860   89.97   89.94   89.95    Volume:       192.25
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.036    MONOCLINIC C-lattice R(int) = 0.091 [  1855] Vol =    192.2
Cell:    5.470   5.465  12.860   90.03   90.06   90.03    Volume:       384.49
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.044    MONOCLINIC C-lattice R(int) = 0.091 [  1855] Vol =    192.2
Cell:    5.470   5.465  12.860   89.97   90.06   89.97    Volume:       384.49
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.027    MONOCLINIC P-lattice R(int) = 0.090 [  1839] Vol =    192.2
Cell:    3.865   3.867  12.860   90.03   90.06   89.95    Volume:       192.25
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.060    MONOCLINIC P-lattice R(int) = 0.088 [  1881] Vol =    192.2
Cell:    3.865  12.860   3.867   89.97   90.05   90.06    Volume:       192.25
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.056    MONOCLINIC P-lattice R(int) = 0.089 [  1838] Vol =    192.2
Cell:    3.867   3.865  12.860   90.06   90.03   89.95    Volume:       192.25
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.084 [  1486] Vol =    192.2
Cell:    3.865   3.867  12.860   89.97   89.94   89.95    Volume:       192.25
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1192   1200   1188   1195   1790   1604   1600   2389


N (int>3sigma) =      0    766    773    835    679   1187   1017   1014   1529


Mean intensity =    0.0   41.0   40.5   29.5   15.6   37.0   42.5   42.3   41.1


Mean int/sigma =    0.0    9.3    9.2    8.3    5.3    8.9    9.0    9.0    9.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.101 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        17    25    66    20   378   356   358   249
 N I>3s   11    17     0     0   286   240   224   148
 <I>    52.6  45.1  -0.1   0.2  40.0  46.9  18.2  28.5
 <I/s>   9.4  10.0  -0.0   0.3  11.4  11.6   6.2   7.1


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.093     2057
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.094     2125

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865169   3.867498  12.860475  89.9725  89.9370  89.9491
ZERR    1.00   0.000588   0.000603   0.002126   0.0130   0.0129   0.0125
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3593031-  285621      359      352       25   14.1    784279.66    30.33    0.072    0.088
   281196-  115726      301      293       25   11.7    183001.28    13.31    0.109    0.135
   114350-   57799      345      339       25   13.6     89051.18     8.73    0.152    0.223
    57225-   29711      350      350       25   14.0     41249.67     5.31    0.224    0.287
    29136-   13561      304      304       25   12.2     21612.85     4.02    0.245    0.315
    12428-    6040      238      238       25    9.5      9008.20     2.13    0.318    0.428
     5962-    2151      207      207       25    8.3      4006.74     1.14    0.550    0.801
     2121-   -4745      315      314       30   10.5       233.96     0.09    0.942    3.232
------------------------------------------------------------------------------------------
  3593031-   -4745     2419     2397      205   11.7    160170.49     8.92    0.097    0.123
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      383      379       25            15.2    383512.58    19.78    0.056    0.068     0.029
1.69-1.27      443      441       25            17.6    218139.05    11.22    0.091    0.110     0.048
1.26-1.07      430      425       25            17.0    149311.45     9.23    0.126    0.181     0.072
1.07-0.96      352      348       25            13.9    110084.60     6.83    0.147    0.167     0.095
0.96-0.89      272      270       25            10.8     56454.91     4.05    0.203    0.268     0.157
0.89-0.83      269      268       25            10.7     66469.83     3.68    0.116    0.131     0.136
0.82-0.77      180      179       25             7.2     25195.89     1.94    0.228    0.237     0.274
0.77-0.73       90       87       30             2.9     34993.87     2.48    0.158    0.178     0.244
------------------------------------------------------------------------------------------------------
 inf-0.73     2419     2397      205            11.7    160170.49     8.92    0.097    0.123     0.062
 inf-0.80     2268     2249      162            13.9    168945.08     9.36    0.096    0.120     0.060
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      379       26       25   96.2     15.2    383512.58    81.79    0.056    0.009
1.69-1.27      441       25       25  100.0     17.6    218139.05    52.91    0.091    0.015
1.26-1.07      425       25       25  100.0     17.0    149311.45    40.50    0.126    0.019
1.07-0.96      348       25       25  100.0     13.9    110084.60    27.95    0.147    0.029
0.96-0.89      270       25       25  100.0     10.8     56454.91    14.47    0.203    0.054
0.89-0.83      268       25       25  100.0     10.7     66469.83    12.09    0.116    0.043
0.82-0.77      179       25       25  100.0      7.2     25195.89     5.44    0.228    0.106
0.77-0.73       87       33       30   90.9      2.9     34993.87     4.65    0.158    0.141
--------------------------------------------------------------------------------------------
 inf-0.73     2397      209      205   98.1     11.7    160170.49    37.46    0.097    0.024
 inf-0.80     2249      163      162   99.4     13.9    168945.08    39.62    0.096    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:32:49 2017)
ID: 2156; threads 26; handles 891; mem 411988.00 (811488.00)kB; time: 2d 21h 57m 32s

MEMORY INFO: Memory PF:979.0, Ph:991.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.2,peak PF: 507.8, WS: 225.9, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:32:49 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000025    0.000026    0.000010 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000025    0.000026    0.000010 )
      3.86872 (    0.00059 )     3.86925 (    0.00061 )    12.88557 (    0.00213 )
     89.93104 (    0.01307 )    89.70881 (    0.01284 )    89.99474 (    0.01251 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:32:49 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000025    0.000026    0.000010 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000025    0.000026    0.000010 )
   M - matrix:
       0.033676   -0.000030    0.000011   (  0.000009    0.000007    0.000002 )
      -0.000030    0.033636    0.000005   (  0.000007    0.000010    0.000002 )
       0.000011    0.000005    0.003042   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(6)  3.8692(6) 12.886(2)        
      89.931(13) 89.709(13) 89.995(13) 
      V = 192.88(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.856(2)       
      90.0       90.0       90.0      
      V = 192.25(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
PROFFITPEAK info: 91 peaks in the peak location table
UB fit with 30 obs out of 41 (total:41,skipped:0) (73.17%)
   UB - matrix:
       0.095623    0.057344   -0.043984   (  0.000337    0.000210    0.000155 )
      -0.066703   -0.138741   -0.029611   (  0.000352    0.000220    0.000162 )
      -0.140364    0.104940   -0.015293   (  0.000506    0.000316    0.000233 )
   M - matrix:
       0.033295    0.000008   -0.000084   (  0.000163    0.000090    0.000042 )
       0.000008    0.033550   -0.000019   (  0.000090    0.000093    0.000037 )
      -0.000084   -0.000019    0.003045   (  0.000042    0.000037    0.000018 )
    unit cell:
       3.887(10)  3.872(9) 12.85(3)       
      89.89(19)  89.5(2)   90.0(2)  
      V = 193.5(8) 
UB fit with 30 obs out of 41 (total:41,skipped:0) (73.17%)
   UB - matrix:
       0.095623    0.057344   -0.043984   (  0.000337    0.000210    0.000155 )
      -0.066703   -0.138741   -0.029611   (  0.000352    0.000220    0.000162 )
      -0.140364    0.104940   -0.015293   (  0.000506    0.000316    0.000233 )
   M - matrix:
       0.033295    0.000008   -0.000084   (  0.000163    0.000090    0.000042 )
       0.000008    0.033550   -0.000019   (  0.000090    0.000093    0.000037 )
      -0.000084   -0.000019    0.003045   (  0.000042    0.000037    0.000018 )
    unit cell:
       3.887(10)  3.872(9) 12.85(3)       
      89.89(19)  89.5(2)   90.0(2)  
      V = 193.5(8) 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
   UB - matrix:
       0.096346    0.057725   -0.043552   (  0.000307    0.000203    0.000146 )
      -0.066842   -0.138616   -0.029508   (  0.000304    0.000202    0.000145 )
      -0.140464    0.105321   -0.015052   (  0.000481    0.000319    0.000229 )
   M - matrix:
       0.033481    0.000033   -0.000109   (  0.000153    0.000085    0.000040 )
       0.000033    0.033639   -0.000009   (  0.000085    0.000090    0.000034 )
      -0.000109   -0.000009    0.002994   (  0.000040    0.000034    0.000017 )
UB fit with 34 obs out of 41 (total:41,skipped:0) (82.93%)
    unit cell:
       3.877(10)  3.867(8) 12.96(3)        
      89.95(18)  89.4(2)   90.06(19) 
      V = 194.3(7) 
UB fit with 34 obs out of 41 (total:41,skipped:0) (82.93%)
   UB - matrix:
       0.096346    0.057725   -0.043552   (  0.000307    0.000203    0.000146 )
      -0.066842   -0.138616   -0.029508   (  0.000304    0.000202    0.000145 )
      -0.140464    0.105321   -0.015052   (  0.000481    0.000319    0.000229 )
   M - matrix:
       0.033481    0.000033   -0.000109   (  0.000153    0.000085    0.000040 )
       0.000033    0.033639   -0.000009   (  0.000085    0.000090    0.000034 )
      -0.000109   -0.000009    0.002994   (  0.000040    0.000034    0.000017 )
    unit cell:
       3.877(10)  3.867(8) 12.96(3)        
      89.95(18)  89.4(2)   90.06(19) 
      V = 194.3(7) 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
   UB - matrix:
       0.096327    0.057718   -0.043562   (  0.000307    0.000203    0.000146 )
      -0.066834   -0.138612   -0.029508   (  0.000304    0.000202    0.000145 )
      -0.140451    0.105324   -0.015050   (  0.000481    0.000318    0.000228 )
   M - matrix:
       0.033472    0.000031   -0.000110   (  0.000153    0.000085    0.000040 )
       0.000031    0.033638   -0.000009   (  0.000085    0.000090    0.000034 )
      -0.000110   -0.000009    0.002995   (  0.000040    0.000034    0.000017 )
UB fit with 34 obs out of 41 (total:41,skipped:0) (82.93%)
    unit cell:
       3.877(10)  3.867(8) 12.96(3)        
      89.95(18)  89.4(2)   90.05(19) 
      V = 194.3(7) 
41 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"
Run 6 Omega scan: (-62.000 - -37.000,25 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 252 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
18 of 64 peaks identified as outliers and rejected
46 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
46 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6.tabbin file
46 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |         5    |    0.909 ( 0.162)   |    0.724 ( 0.066)   |    3.784 ( 0.572)   |
  2.30- 1.91  |         5    |    0.984 ( 0.164)   |    0.697 ( 0.125)   |    3.404 ( 0.126)   |
  1.91- 1.71  |         5    |    0.982 ( 0.174)   |    0.650 ( 0.082)   |    2.437 ( 0.971)   |
  1.67- 1.43  |         5    |    1.160 ( 0.152)   |    0.750 ( 0.094)   |    3.496 ( 0.735)   |
  1.36- 1.22  |         5    |    0.960 ( 0.048)   |    0.708 ( 0.048)   |    2.479 ( 0.633)   |
  1.20- 1.07  |         5    |    1.134 ( 0.114)   |    0.745 ( 0.029)   |    3.201 ( 0.363)   |
  1.07- 1.02  |         5    |    1.096 ( 0.267)   |    0.671 ( 0.052)   |    2.253 ( 1.097)   |
  0.91- 0.87  |         5    |    1.181 ( 0.136)   |    0.721 ( 0.100)   |    2.347 ( 0.975)   |
  0.86- 0.83  |         5    |    1.267 ( 0.225)   |    0.717 ( 0.133)   |    2.170 ( 1.023)   |
  0.74- 0.74  |         1    |    1.454 ( 0.000)   |    0.531 ( 0.000)   |    3.421 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |        46    |    1.083 ( 0.210)   |    0.705 ( 0.096)   |    2.854 ( 0.974)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
UB fit with 43 obs out of 46 (total:46,skipped:0) (93.48%)
   UB - matrix:
       0.095474    0.057293   -0.043763   (  0.000111    0.000064    0.000049 )
      -0.067665   -0.139004   -0.029587   (  0.000096    0.000055    0.000042 )
      -0.141177    0.105169   -0.015188   (  0.000067    0.000038    0.000029 )
   M - matrix:
       0.033625    0.000028   -0.000032   (  0.000031    0.000019    0.000009 )
       0.000028    0.033665    0.000008   (  0.000019    0.000019    0.000008 )
      -0.000032    0.000008    0.003021   (  0.000009    0.000008    0.000005 )
    unit cell:
       3.8682(19)  3.8658(19) 12.904(9)       
      90.05(5)    89.82(5)    90.05(4)  
      V = 192.97(19) 
OTKP changes: 45 1 1 1 
OTKP changes: 45 1 1 1 
OTKP changes: 45 1 1 1 
   No constraint
   UB - matrix:
       0.095424    0.057321   -0.043766   (  0.000112    0.000068    0.000050 )
      -0.067752   -0.138984   -0.029601   (  0.000103    0.000062    0.000046 )
      -0.141310    0.105175   -0.015216   (  0.000070    0.000042    0.000031 )
   M - matrix:
       0.033665    0.000024   -0.000021   (  0.000032    0.000020    0.000009 )
       0.000024    0.033664    0.000005   (  0.000020    0.000021    0.000009 )
      -0.000021    0.000005    0.003023   (  0.000009    0.000009    0.000005 )
   Constraint
   UB - matrix:
       0.095424    0.057321   -0.043766   (  0.000112    0.000068    0.000050 )
      -0.067752   -0.138984   -0.029601   (  0.000103    0.000062    0.000046 )
      -0.141310    0.105175   -0.015216   (  0.000070    0.000042    0.000031 )
   M - matrix:
       0.033687    0.000000    0.000000   (  0.000009    0.000000    0.000000 )
       0.000000    0.033687    0.000000   (  0.000000    0.000009    0.000000 )
       0.000000    0.000000    0.003024   (  0.000000    0.000000    0.000006 )
UB fit with 45 obs out of 46 (total:46,skipped:0) (97.83%)
    unit cell:
       3.866(2)  3.866(2) 12.900(9)       
      90.03(5)  89.88(5)  90.04(4)  
      V = 192.8(2) 
    unit cell:
       3.8655(5)  3.8655(5) 12.902(13)       
      90.0       90.0       90.0       
      V = 192.8(2) 

*** 3D peak analysis started - run 6 (2nd cycle) ***
Run 6 Omega scan: (-62.000 - -37.000,25 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 248 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
19 of 64 peaks identified as outliers and rejected
45 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
45 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6.tabbin file
45 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |         5    |    0.967 ( 0.163)   |    0.728 ( 0.086)   |    3.788 ( 0.519)   |
  2.08- 1.87  |         5    |    1.027 ( 0.199)   |    0.682 ( 0.108)   |    3.539 ( 0.276)   |
  1.85- 1.67  |         5    |    1.173 ( 0.281)   |    0.708 ( 0.050)   |    3.096 ( 0.959)   |
  1.60- 1.33  |         5    |    1.070 ( 0.217)   |    0.621 ( 0.181)   |    3.221 ( 0.262)   |
  1.28- 1.20  |         5    |    1.114 ( 0.136)   |    0.712 ( 0.044)   |    2.790 ( 0.866)   |
  1.17- 1.06  |         5    |    1.104 ( 0.245)   |    0.637 ( 0.086)   |    2.614 ( 1.249)   |
  1.04- 0.91  |         5    |    1.097 ( 0.219)   |    0.608 ( 0.125)   |    2.648 ( 0.963)   |
  0.91- 0.87  |         5    |    1.014 ( 0.120)   |    0.647 ( 0.056)   |    1.966 ( 0.759)   |
  0.86- 0.74  |         5    |    1.240 ( 0.292)   |    0.632 ( 0.118)   |    2.614 ( 0.999)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |        45    |    1.090 ( 0.229)   |    0.664 ( 0.112)   |    2.919 ( 0.977)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-13.2  |        86    |    1.220 ( 0.381)   |    0.823 ( 0.097)   |    3.550 ( 0.852)   |
 13.3-19.0  |        86    |    1.370 ( 0.559)   |    0.806 ( 0.103)   |    3.343 ( 0.989)   |
 19.0-23.2  |        86    |    1.322 ( 0.537)   |    0.766 ( 0.107)   |    3.171 ( 0.932)   |
 23.3-26.1  |        86    |    1.301 ( 0.492)   |    0.721 ( 0.099)   |    3.081 ( 1.118)   |
 26.2-29.2  |        86    |    1.316 ( 0.475)   |    0.689 ( 0.110)   |    3.100 ( 0.988)   |
 29.3-32.4  |        86    |    1.417 ( 0.525)   |    0.674 ( 0.096)   |    2.774 ( 1.052)   |
 32.5-35.1  |        86    |    1.316 ( 0.585)   |    0.632 ( 0.109)   |    3.060 ( 1.094)   |
 35.2-38.4  |        86    |    1.343 ( 0.496)   |    0.635 ( 0.113)   |    2.560 ( 1.125)   |
 38.4-42.0  |        86    |    1.455 ( 0.553)   |    0.615 ( 0.106)   |    2.931 ( 1.058)   |
 42.1-49.7  |        85    |    1.319 ( 0.468)   |    0.552 ( 0.105)   |    2.543 ( 0.892)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |       859    |    1.338 ( 0.514)   |    0.692 ( 0.134)   |    3.012 ( 1.059)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0029 b=0.95
 e2 dimension: a=-0.0126 b=1.41
 e3 dimension: a=-0.0062 b=1.25

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3457 lp-corr:      2565
Maximum peak integral for reflections I/sig<=    100 - raw:    366649 lp-corr:    123408
Maximum peak integral for reflections I/sig<=  10000 - raw:   1275368 lp-corr:    392004
PROFFITPEAK - Finished at Mon May 08 20:32:57 2017
PROFFITMAIN - Started at Mon May 08 20:32:57 2017
OTKP changes: 857 2 6 4 
OTKP changes: 857 2 6 4 
OTKP changes: 857 2 6 4 
   No constraint
   UB - matrix:
       0.095137    0.057489   -0.043769   (  0.000024    0.000024    0.000010 )
      -0.067517   -0.138671   -0.029753   (  0.000024    0.000025    0.000010 )
      -0.141458    0.105064   -0.015308   (  0.000022    0.000022    0.000009 )
   M - matrix:
       0.033620   -0.000030    0.000010   (  0.000008    0.000006    0.000002 )
      -0.000030    0.033573    0.000001   (  0.000006    0.000009    0.000002 )
       0.000010    0.000001    0.003035   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095137    0.057489   -0.043769   (  0.000024    0.000024    0.000010 )
      -0.067517   -0.138671   -0.029753   (  0.000024    0.000025    0.000010 )
      -0.141458    0.105064   -0.015308   (  0.000022    0.000022    0.000009 )
   M - matrix:
       0.033594    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033594    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003036   (  0.000000    0.000000    0.000001 )
UB fit with 858 obs out of 859 (total:859,skipped:0) (99.88%)
    unit cell:
       3.8684(5)  3.8711(5) 12.874(2)        
      90.008(12) 90.058(12) 89.948(11) 
      V = 192.79(5) 
    unit cell:
       3.86999(15)  3.86999(15) 12.8728(13)       
      90.0         90.0         90.0        
      V = 192.79(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed

*** 3D integration started - run 6 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
UB fit with 45 obs out of 45 (total:45,skipped:0) (100.00%)
   UB - matrix:
       0.094872    0.057361   -0.043899   (  0.000096    0.000059    0.000045 )
      -0.068068   -0.138929   -0.029667   (  0.000082    0.000051    0.000038 )
      -0.141382    0.105215   -0.015188   (  0.000061    0.000038    0.000028 )
   M - matrix:
       0.033623    0.000023    0.000002   (  0.000027    0.000017    0.000008 )
       0.000023    0.033662    0.000005   (  0.000017    0.000018    0.000007 )
       0.000002    0.000005    0.003038   (  0.000008    0.000007    0.000005 )
    unit cell:
       3.8682(17)  3.8660(17) 12.869(8)       
      90.03(4)    90.01(4)    90.04(4)  
      V = 192.45(17) 
OTKP changes: 45 1 1 1 
OTKP changes: 45 1 1 1 
OTKP changes: 45 1 1 1 
   No constraint
   UB - matrix:
       0.094995    0.057378   -0.043776   (  0.000087    0.000054    0.000040 )
      -0.068054   -0.138847   -0.029641   (  0.000079    0.000049    0.000037 )
      -0.141356    0.105132   -0.015176   (  0.000059    0.000036    0.000027 )
   M - matrix:
       0.033637    0.000039    0.000004   (  0.000026    0.000016    0.000008 )
       0.000039    0.033623    0.000008   (  0.000016    0.000017    0.000007 )
       0.000004    0.000008    0.003025   (  0.000008    0.000007    0.000004 )
   Constraint
   UB - matrix:
       0.094995    0.057378   -0.043776   (  0.000087    0.000054    0.000040 )
      -0.068054   -0.138847   -0.029641   (  0.000079    0.000049    0.000037 )
      -0.141356    0.105132   -0.015176   (  0.000059    0.000036    0.000027 )
   M - matrix:
       0.033639    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033639    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003029   (  0.000000    0.000000    0.000004 )
UB fit with 45 obs out of 45 (total:45,skipped:0) (100.00%)
    unit cell:
       3.8674(16)  3.8682(16) 12.896(7)       
      90.05(4)    90.02(4)    90.07(3)  
      V = 192.92(16) 
    unit cell:
       3.8684(4)  3.8684(4) 12.892(9)       
      90.0       90.0       90.0      
      V = 192.92(13) 
Run 6 Omega scan: (-62.000 - -37.000,25 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 301 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 6) *******
   No constraint
   UB - matrix:
       0.094995    0.057378   -0.043776   (  0.000087    0.000054    0.000040 )
      -0.068054   -0.138847   -0.029641   (  0.000079    0.000049    0.000037 )
      -0.141356    0.105132   -0.015176   (  0.000059    0.000036    0.000027 )
   M - matrix:
       0.033637    0.000039    0.000004   (  0.000026    0.000016    0.000008 )
       0.000039    0.033623    0.000008   (  0.000016    0.000017    0.000007 )
       0.000004    0.000008    0.003025   (  0.000008    0.000007    0.000004 )
   Constraint
   UB - matrix:
       0.094995    0.057378   -0.043776   (  0.000087    0.000054    0.000040 )
      -0.068054   -0.138847   -0.029641   (  0.000079    0.000049    0.000037 )
      -0.141356    0.105132   -0.015176   (  0.000059    0.000036    0.000027 )
   M - matrix:
       0.033639    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033639    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003029   (  0.000000    0.000000    0.000004 )
UB fit with 45 obs out of 45 (total:45,skipped:0) (100.00%)
    unit cell:
       3.8674(16)  3.8682(16) 12.896(7)       
      90.05(4)    90.02(4)    90.07(3)  
      V = 192.92(16) 
    unit cell:
       3.8684(4)  3.8684(4) 12.892(9)       
      90.0       90.0       90.0      
      V = 192.92(13) 
*** End best per run unit cell (run 6) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095192    0.057558   -0.043802   (  0.000024    0.000025    0.000010 )
      -0.067574   -0.138820   -0.029798   (  0.000025    0.000026    0.000011 )
      -0.141594    0.105145   -0.015312   (  0.000024    0.000024    0.000010 )
   M - matrix:
       0.033677   -0.000028    0.000012   (  0.000009    0.000006    0.000002 )
      -0.000028    0.033639    0.000005   (  0.000006    0.000009    0.000002 )
       0.000012    0.000005    0.003041   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095192    0.057558   -0.043802   (  0.000024    0.000025    0.000010 )
      -0.067574   -0.138820   -0.029798   (  0.000025    0.000026    0.000011 )
      -0.141594    0.105145   -0.015312   (  0.000024    0.000024    0.000010 )
   M - matrix:
       0.033646    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033646    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 858 obs out of 859 (total:859,skipped:0) (99.88%)
    unit cell:
       3.8651(6)  3.8673(6) 12.862(2)        
      90.030(13) 90.068(12) 89.952(12) 
      V = 192.26(5) 
    unit cell:
       3.8671(2)  3.8671(2) 12.8565(19)       
      90.0       90.0       90.0        
      V = 192.26(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
2537 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:32:59 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - -37.000,25 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=511.4783 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      178     450     637     789     897    1221    1679    2125    2404    2516    2536
Percent      7.0    17.7    25.1    31.1    35.4    48.1    66.2    83.8    94.8    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2533     99.84 (completely separated)
 10- 20            4      0.16
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2537    100.00%
Overall                   0.19% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    458909           253       1093777.40          73.18     100.00
    457487-    209911           253        307319.43          36.08     100.00
    209844-    110673           253        145446.21          23.89     100.00
    110589-     64384           253         85899.35          16.11     100.00
     64265-     36860           253         49368.14          10.74     100.00
     36689-     21430           253         28820.56           7.46      97.63
     21408-     10606           253         15712.47           4.57      67.19
     10571-      5118           253          7524.95           2.33      23.72
      5092-      1137           253          3034.74           0.96       1.98
      1135-    -10333           259         -1430.40          -0.34       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2536        173133.30          17.46      68.89
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           253        574820.14          48.94       85.38
      1.87-      1.60           253        210192.46          24.60       82.61
      1.60-      1.34           253        285227.82          24.76       86.56
      1.34-      1.21           253        118462.29          15.53       69.96
      1.21-      1.10           253        187531.83          21.11       83.40
      1.10-      1.02           253        126699.87          15.01       84.98
      1.02-      0.93           253         73393.87           8.42       60.47
      0.93-      0.88           253         54052.53           6.55       50.99
      0.88-      0.82           253         75584.21           6.77       52.96
      0.82-      0.73           259         28791.12           3.19       32.43
------------------------------------------------------------------------------------
      6.42-      0.73          2536        173133.30          17.46       68.89
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:32:59 2017
Sorting 2536 observations
115 unique observations with >     7.00 F2/sig(F2)
2536 observations in 6 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1      23     467
Total number of frames 467
Maximum number of 115 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2536 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0       4      97
Total number of frames 97
Number of detector regions 16
Observations within the detector region: min=63 (region #14), max=271 (region #4), average=158.5
1397 observations >     7.00 F2/sig(F2)
1397 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0       4      97
Total number of frames 97
Observations within the detector region: min=33 (region #14), max=153 (region #5), average=87.3
Removing 'redundancy=1' reflections
Average redundancy: 10.5 (Out of 1397 removed 15 = 1382, unique = 132)
1382 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0       4      97
Total number of frames 97
Observations within the detector region: min=33 (region #14), max=153 (region #5), average=86.4
132 unique data precomputed (should be 132)
132 unique data with 1382 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 10.5 (Out of 1382 removed 0 = 1382, unique = 132)
132 unique data precomputed (should be 132)
132 unique data with 1382 observations
RMS deviation of equivalent data = 0.22009
Rint = 0.14856
5 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14392,  wR=   0.22113
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14075,  wR=   0.21504,  Acormin=0.793,  Acormax=1.213, Acor_av=0.945
 F test:    Probability=0.762, F=     1.041
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13222,  wR=   0.20879,  Acormin=0.723,  Acormax=1.301, Acor_av=0.960
 F test:    Probability=0.998, F=     1.177
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.12999,  wR=   0.20450,  Acormin=0.546,  Acormax=1.552, Acor_av=0.815
 F test:    Probability=0.696, F=     1.030
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12209,  wR=   0.19873,  Acormin=0.547,  Acormax=1.539, Acor_av=0.826
 F test:    Probability=0.996, F=     1.164
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12023,  wR=   0.19840,  Acormin=0.527,  Acormax=1.595, Acor_av=0.799
 F test:    Probability=0.668, F=     1.025
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12496,  wR=   0.18859,  Acormin=0.403,  Acormax=1.833, Acor_av=0.741
 F test:    Probability=0.000, F=     0.947
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11555,  wR=   0.18189,  Acormin=0.392,  Acormax=1.757, Acor_av=0.755
 F test:    Probability=0.959, F=     1.105
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11333,  wR=   0.17998,  Acormin=0.401,  Acormax=1.839, Acor_av=0.734
 F test:    Probability=0.990, F=     1.142
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.11977,  wR=   0.18413,  Acormin=0.194,  Acormax=1.567, Acor_av=0.557
 F test:    Probability=0.587, F=     1.013
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10610,  wR=   0.17133,  Acormin=0.336,  Acormax=1.796, Acor_av=0.702
 F test:    Probability=1.000, F=     1.295
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.10994,  wR=   0.17515,  Acormin=0.305,  Acormax=1.671, Acor_av=0.651
 F test:    Probability=0.999, F=     1.203
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09282,  wR=   0.16126,  Acormin=0.236,  Acormax=0.800, Acor_av=0.425
 F test:    Probability=1.000, F=     1.678
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09025,  wR=   0.15673,  Acormin=0.248,  Acormax=0.841, Acor_av=0.438
 F test:    Probability=1.000, F=     1.758
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08791,  wR=   0.15226,  Acormin=0.243,  Acormax=1.148, Acor_av=0.453
 F test:    Probability=1.000, F=     1.830

Final absorption model (ne=4, no=1):
   Rint=   0.12209, Acormin=0.547, Acormax=1.539, Acor_av=0.826

Combined refinement in use
Rint:    0.15901
There are 97 active scales (one needs to be fixed)
Refinement control: frame scale #38 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00538
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 137 pars with 9453 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22009
Using Levenberg-Marquardt:    0.00010
New wR=   0.13942
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14856 with corrections    0.09170
Rint for all data:        0.15901 with corrections    0.10377
2 observations identified as outliers and rejected
Cycle 2
wR=   0.13455
Using Levenberg-Marquardt:    0.00001
New wR=   0.13184
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14640 with corrections    0.08966
Rint for all data:        0.15901 with corrections    0.10365
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13184
Using Levenberg-Marquardt:    0.00000
New wR=   0.13098
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14640 with corrections    0.08971
Rint for all data:        0.15901 with corrections    0.10374
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13098
Using Levenberg-Marquardt:    0.00000
New wR=   0.13058
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14640 with corrections    0.08935
Rint for all data:        0.15901 with corrections    0.10332
0 observations identified as outliers and rejected
Cycle 5
wR=   0.13058
Using Levenberg-Marquardt:    0.00000
New wR=   0.13064
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14640 with corrections    0.08960
Rint for all data:        0.15901 with corrections    0.10361
Final wR=   0.13064
Final frame scales: Min=  0.9568 Max=  2.0095
Final detector scales: Min=  0.8910 Max=  1.0000
Final absorption correction factors: Amin=  0.4277 Amax=  1.5513
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-12101.7598 max=3733074.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=392.4809 max=27997.0254

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/6 frame:2/111
2536 reflections read from tmp file
378 reflections are rejected (361 as outliers, 17 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     27     24     10     14     21     32     28     23     81

Initial Chi^2=   1.83476
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.94763
Current error model SIG(F2)^2 = 246.77*I_RAW +  36.94*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97612
Current error model SIG(F2)^2 = 209.64*I_RAW +  62.28*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99644
Current error model SIG(F2)^2 = 200.04*I_RAW +  66.70*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99937
Current error model SIG(F2)^2 = 198.47*I_RAW +  67.59*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99989
Current error model SIG(F2)^2 = 198.19*I_RAW +  67.75*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99989
Final error model SIG(F2)^2 = 198.19*I_RAW +  67.75*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3733074-    435902           253        978990.80          34.25     100.00
    435321-    190374           253        294989.27          16.80     100.00
    190250-    108904           253        136549.03          11.85     100.00
    108783-     60217           253         84060.14           8.14     100.00
     60209-     36934           253         47958.59           5.93      99.21
     36934-     21672           253         28894.09           4.58      88.93
     21607-     10518           253         15807.95           3.17      44.27
     10505-      5066           253          7550.41           2.01       7.91
      5051-      1097           253          3056.75           1.12       0.79
      1069-    -12102           259         -1526.06          -0.41       0.00
------------------------------------------------------------------------------------
   3733074-    -12102          2536        159251.81           8.72      63.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           253        498992.54          23.23       85.38
      1.87-      1.60           253        194113.99          12.00       74.31
      1.60-      1.34           253        263558.42          12.15       82.61
      1.34-      1.21           253        113535.72           7.74       66.01
      1.21-      1.10           253        177704.56          10.45       78.26
      1.10-      1.02           253        122880.41           7.64       75.89
      1.02-      0.93           253         72306.03           4.59       57.71
      0.93-      0.88           253         51921.93           3.68       47.83
      0.88-      0.82           253         71658.35           3.81       44.27
      0.82-      0.73           259         28936.59           2.09       28.19
------------------------------------------------------------------------------------
      6.42-      0.73          2536        159251.81           8.72       63.96
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           253        498992.54          23.23       85.38
      6.42-      1.60           506        346553.27          17.62       79.84
      6.42-      1.34           759        318888.32          15.79       80.76
      6.42-      1.21          1012        267550.17          13.78       77.08
      6.42-      1.10          1265        249581.04          13.11       77.31
      6.42-      1.02          1518        228464.27          12.20       77.08
      6.42-      0.93          1771        206155.95          11.11       74.31
      6.42-      0.88          2024        186876.70          10.18       71.00
      6.42-      0.82          2277        174074.66           9.48       68.03
      6.42-      0.73          2536        159251.81           8.72       63.96
------------------------------------------------------------------------------------
      6.42-      0.73          2536        159251.81           8.72       63.96
 
Scale applied to data: s=0.268 (maximum obs:3733074.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.104; Rsigma      0.064:  data 2536  -> merged 277
With outlier rejection...
Rint      0.093; Rsigma      0.063:  data 2501  -> merged 277
Rejected total: 35, method kkm 24, method Blessing 11

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727419, 6.428235


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.90 -    1.87       20       21    13.85    95.24      277
   1.85 -    1.44       21       21    17.86   100.00      375
   1.44 -    1.24       21       21    13.19   100.00      277
   1.23 -    1.14       21       21    13.33   100.00      280
   1.12 -    1.04       21       21    11.48   100.00      241
   1.04 -    0.96       21       21     8.90   100.00      187
   0.96 -    0.92       21       21     8.10   100.00      170
   0.92 -    0.88       21       21     8.38   100.00      176
   0.88 -    0.85       21       21     8.00   100.00      168
   0.84 -    0.80       29       29     6.79   100.00      197
 ---------------------------------------------------------------
  12.90 -    0.80      217      218    10.82    99.54     2348
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:33:00 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865149   3.867284  12.862353  90.0304  90.0684  89.9520 

    2501 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.71


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1248   1256   1234   1250   1869   1673   1677   2501


N (int>3sigma) =      0    799    811    864    701   1237   1058   1058   1596


Mean intensity =    0.0   42.9   42.0   30.6   15.8   38.5   44.1   44.4   42.7


Mean int/sigma =    0.0    9.0    8.9    8.0    5.1    8.6    8.7    8.8    8.7

Lattice type: P chosen          Volume:       192.26

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.867   12.862   89.97   89.93   89.95 

Niggli form:     a.a =    14.939      b.b =    14.956      c.c =   165.440
                 b.c =     0.026      a.c =     0.059      a.b =     0.013 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.068    TETRAGONAL P-lattice R(int) = 0.094 [  2224] Vol =    192.3
Cell:    3.865   3.867  12.862   89.97   89.93   89.95    Volume:       192.26
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.072  ORTHORHOMBIC C-lattice R(int) = 0.092 [  2181] Vol =    384.5
Cell:    5.470   5.465  12.862   90.03   89.93   89.97    Volume:       384.52
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.066  ORTHORHOMBIC P-lattice R(int) = 0.092 [  2162] Vol =    192.3
Cell:    3.865   3.867  12.862   89.97   89.93   89.95    Volume:       192.26
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.037    MONOCLINIC C-lattice R(int) = 0.090 [  1967] Vol =    192.3
Cell:    5.470   5.465  12.862   90.03   90.07   90.03    Volume:       384.52
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.045    MONOCLINIC C-lattice R(int) = 0.090 [  1967] Vol =    192.3
Cell:    5.470   5.465  12.862   89.97   90.07   89.97    Volume:       384.52
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.029    MONOCLINIC P-lattice R(int) = 0.089 [  1949] Vol =    192.3
Cell:    3.865   3.867  12.862   90.03   90.07   89.95    Volume:       192.26
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.065    MONOCLINIC P-lattice R(int) = 0.089 [  1993] Vol =    192.3
Cell:    3.865  12.862   3.867   89.97   90.05   90.07    Volume:       192.26
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.061    MONOCLINIC P-lattice R(int) = 0.089 [  1949] Vol =    192.3
Cell:    3.867   3.865  12.862   90.07   90.03   89.95    Volume:       192.26
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.084 [  1597] Vol =    192.3
Cell:    3.865   3.867  12.862   89.97   89.93   89.95    Volume:       192.26
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1248   1256   1234   1250   1869   1677   1673   2501


N (int>3sigma) =      0    799    811    864    701   1237   1058   1058   1596


Mean intensity =    0.0   42.9   42.0   30.6   15.8   38.5   44.4   44.1   42.7


Mean int/sigma =    0.0    9.0    8.9    8.0    5.1    8.6    8.8    8.7    8.7


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.113 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        17    25    71    21   387   368   369   259
 N I>3s   11    17     0     0   294   247   229   154
 <I>    54.4  47.0  -0.1   0.2  42.1  49.0  18.6  29.2
 <I/s>   9.2   9.8   0.0   0.3  11.2  11.3   6.0   7.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.093     2164
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.094     2232

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865149   3.867284  12.862353  89.9696  89.9316  89.9520
ZERR    1.00   0.000565   0.000582   0.002064   0.0126   0.0124   0.0120
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3534799-  321988      347      339       27   12.6    819872.17    30.49    0.070    0.082
   310892-  123747      276      268       27    9.9    212593.34    14.29    0.109    0.129
   122284-   75823      311      306       27   11.3    104792.30     9.58    0.117    0.147
    74806-   44764      237      230       27    8.5     57528.68     6.74    0.168    0.211
    44422-   28082      263      259       27    9.6     34945.49     4.68    0.217    0.261
    28039-   17338      221      221       27    8.2     22830.55     3.84    0.276    0.334
    16944-    9022      221      221       27    8.2     12346.73     2.68    0.291    0.368
     8946-    4305      212      210       27    7.8      5891.72     1.71    0.359    0.504
     3976-    1035      203      203       27    7.5      2473.82     0.70    0.737    1.024
      891-   -4774      245      244       34    7.2      -326.70    -0.06    0.962    3.157
------------------------------------------------------------------------------------------
  3534799-   -4774     2536     2501      277    9.0    159414.04     8.71    0.093    0.118
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      402      399       27            14.8    379783.84    19.23    0.058    0.070     0.029
1.69-1.29      431      428       27            15.9    226280.16    11.20    0.087    0.093     0.048
1.29-1.15      354      352       27            13.0    118813.45     8.02    0.121    0.160     0.080
1.14-1.03      325      315       27            11.7    169750.03     9.34    0.122    0.155     0.075
1.02-0.94      224      219       27             8.1     62138.20     4.28    0.176    0.173     0.135
0.94-0.89      237      232       27             8.6     62431.27     4.30    0.173    0.218     0.151
0.89-0.84      220      219       28             7.8     73277.96     3.85    0.110    0.122     0.129
0.84-0.80      186      184       27             6.8     35794.21     2.32    0.151    0.176     0.216
0.79-0.76       87       86       27             3.2     14624.05     1.62    0.288    0.309     0.414
0.76-0.73       70       67       33             2.0     45302.44     3.03    0.114    0.123     0.219
------------------------------------------------------------------------------------------------------
 inf-0.73     2536     2501      277             9.0    159414.04     8.71    0.093    0.118     0.063
 inf-0.80     2379     2348      217            10.8    167973.42     9.13    0.093    0.116     0.061
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      399       28       27   96.4     14.8    379783.84    78.86    0.058    0.009
1.69-1.29      428       27       27  100.0     15.9    226280.16    44.19    0.087    0.015
1.29-1.15      352       27       27  100.0     13.0    118813.45    29.46    0.121    0.024
1.14-1.03      315       27       27  100.0     11.7    169750.03    32.76    0.122    0.023
1.02-0.94      219       27       27  100.0      8.1     62138.20    12.13    0.176    0.044
0.94-0.89      232       27       27  100.0      8.6     62431.27    12.79    0.173    0.056
0.89-0.84      219       28       28  100.0      7.8     73277.96    10.76    0.110    0.044
0.84-0.80      184       27       27  100.0      6.8     35794.21     5.88    0.151    0.087
0.79-0.76       86       27       27  100.0      3.2     14624.05     3.26    0.288    0.246
0.76-0.73       67       45       33   73.3      2.0     45302.44     4.89    0.114    0.139
--------------------------------------------------------------------------------------------
 inf-0.73     2501      290      277   95.5      9.0    159414.04    32.28    0.093    0.029
 inf-0.80     2348      218      217   99.5     10.8    167973.42    34.13    0.093    0.023
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095192    0.057558   -0.043802   (  0.000024    0.000025    0.000010 )
      -0.067574   -0.138820   -0.029798   (  0.000025    0.000026    0.000011 )
      -0.141594    0.105145   -0.015312   (  0.000024    0.000024    0.000010 )
   M - matrix:
       0.033677   -0.000028    0.000012   (  0.000009    0.000006    0.000002 )
      -0.000028    0.033639    0.000005   (  0.000006    0.000009    0.000002 )
       0.000012    0.000005    0.003041   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095192    0.057558   -0.043802   (  0.000024    0.000025    0.000010 )
      -0.067574   -0.138820   -0.029798   (  0.000025    0.000026    0.000011 )
      -0.141594    0.105145   -0.015312   (  0.000024    0.000024    0.000010 )
   M - matrix:
       0.033646    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033646    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8651(6)  3.8673(6) 12.862(2)        
      90.030(13) 90.068(12) 89.952(12) 
      V = 192.26(5) 
    unit cell:
       3.8671(2)  3.8671(2) 12.8565(19)       
      90.0       90.0       90.0        
      V = 192.26(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - -37.000,25 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=511.4783 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      356     900    1274    1578    1794    2442    3358    4250    4808    5032    5072
Percent      7.0    17.7    25.1    31.1    35.4    48.1    66.2    83.8    94.8    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2533     99.84 (completely separated)
 10- 20            4      0.16
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2537    100.00%
Overall                   0.19% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    458909           253       1093777.40          73.18     100.00
    457487-    209911           253        307319.43          36.08     100.00
    209844-    110673           253        145446.21          23.89     100.00
    110589-     64384           253         85899.35          16.11     100.00
     64265-     36860           253         49368.14          10.74     100.00
     36689-     21430           253         28820.56           7.46      97.63
     21408-     10606           253         15712.47           4.57      67.19
     10571-      5118           253          7524.95           2.33      23.72
      5092-      1137           253          3034.74           0.96       1.98
      1135-    -10333           259         -1430.40          -0.34       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2536        173133.30          17.46      68.89
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           253        574820.14          48.94       85.38
      1.87-      1.60           253        210192.46          24.60       82.61
      1.60-      1.34           253        285227.82          24.76       86.56
      1.34-      1.21           253        118462.29          15.53       69.96
      1.21-      1.10           253        187531.83          21.11       83.40
      1.10-      1.02           253        126699.87          15.01       84.98
      1.02-      0.93           253         73393.87           8.42       60.47
      0.93-      0.88           253         54052.53           6.55       50.99
      0.88-      0.82           253         75584.21           6.77       52.96
      0.82-      0.73           259         28791.12           3.19       32.43
------------------------------------------------------------------------------------
      6.42-      0.73          2536        173133.30          17.46       68.89
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:33:00 2017
Sorting 2536 observations
86 unique observations with >     7.00 F2/sig(F2)
2536 observations in 6 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1      23     467
Total number of frames 467
Maximum number of 86 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
2536 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0       3      81
Total number of frames 81
Number of detector regions 16
Observations within the detector region: min=63 (region #14), max=271 (region #4), average=158.5
1397 observations >     7.00 F2/sig(F2)
1397 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0       3      81
Total number of frames 81
Observations within the detector region: min=33 (region #14), max=153 (region #5), average=87.3
Removing 'redundancy=1' reflections
Average redundancy: 13.6 (Out of 1397 removed 11 = 1386, unique = 102)
1386 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0       3      81
Total number of frames 81
Observations within the detector region: min=33 (region #14), max=153 (region #5), average=86.6
102 unique data precomputed (should be 102)
102 unique data with 1386 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 13.6 (Out of 1386 removed 0 = 1386, unique = 102)
102 unique data precomputed (should be 102)
102 unique data with 1386 observations
RMS deviation of equivalent data = 0.22461
Rint = 0.14851
6 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14385,  wR=   0.21731
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.13959,  wR=   0.21049,  Acormin=0.799,  Acormax=1.206, Acor_av=0.949
 F test:    Probability=0.842, F=     1.058
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13107,  wR=   0.20407,  Acormin=0.726,  Acormax=1.298, Acor_av=0.964
 F test:    Probability=0.999, F=     1.197
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.12839,  wR=   0.20108,  Acormin=0.556,  Acormax=1.502, Acor_av=0.822
 F test:    Probability=0.742, F=     1.037
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.11997,  wR=   0.19515,  Acormin=0.558,  Acormax=1.515, Acor_av=0.834
 F test:    Probability=0.999, F=     1.185
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.11822,  wR=   0.19517,  Acormin=0.536,  Acormax=1.515, Acor_av=0.809
 F test:    Probability=0.664, F=     1.024
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12391,  wR=   0.18724,  Acormin=0.410,  Acormax=1.786, Acor_av=0.746
 F test:    Probability=0.000, F=     0.930
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11457,  wR=   0.18040,  Acormin=0.400,  Acormax=1.711, Acor_av=0.761
 F test:    Probability=0.926, F=     1.085
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11280,  wR=   0.17908,  Acormin=0.407,  Acormax=1.767, Acor_av=0.740
 F test:    Probability=0.971, F=     1.113
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.11954,  wR=   0.18304,  Acormin=0.211,  Acormax=1.563, Acor_av=0.563
 F test:    Probability=0.000, F=     0.982
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10654,  wR=   0.16991,  Acormin=0.340,  Acormax=1.773, Acor_av=0.711
 F test:    Probability=1.000, F=     1.241
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11057,  wR=   0.17393,  Acormin=0.322,  Acormax=1.658, Acor_av=0.661
 F test:    Probability=0.993, F=     1.149
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09318,  wR=   0.15918,  Acormin=0.241,  Acormax=0.738, Acor_av=0.431
 F test:    Probability=1.000, F=     1.609
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09141,  wR=   0.15419,  Acormin=0.252,  Acormax=0.838, Acor_av=0.446
 F test:    Probability=1.000, F=     1.657
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08903,  wR=   0.14946,  Acormin=0.236,  Acormax=1.170, Acor_av=0.461
 F test:    Probability=1.000, F=     1.725

Final absorption model (ne=4, no=1):
   Rint=   0.11997, Acormin=0.558, Acormax=1.515, Acor_av=0.834

Combined refinement in use
Rint:    0.15934
There are 81 active scales (one needs to be fixed)
Refinement control: frame scale #48 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00537
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 121 pars with 7381 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.22461
Using Levenberg-Marquardt:    0.00010
New wR=   0.14386
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14851 with corrections    0.09298
Rint for all data:        0.15934 with corrections    0.10525
2 observations identified as outliers and rejected
Cycle 2
wR=   0.13841
Using Levenberg-Marquardt:    0.00001
New wR=   0.13557
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14685 with corrections    0.09117
Rint for all data:        0.15934 with corrections    0.10528
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13557
Using Levenberg-Marquardt:    0.00000
New wR=   0.13397
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14685 with corrections    0.09020
Rint for all data:        0.15934 with corrections    0.10439
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13397
Using Levenberg-Marquardt:    0.00000
New wR=   0.13413
Using Levenberg-Marquardt:    0.00000
New wR=   0.13413
Using Levenberg-Marquardt:    0.00001
New wR=   0.13413
Using Levenberg-Marquardt:    0.00010
New wR=   0.13413
Using Levenberg-Marquardt:    0.00100
New wR=   0.13413
Using Levenberg-Marquardt:    0.01000
New wR=   0.13412
Using Levenberg-Marquardt:    0.10000
New wR=   0.13411
Using Levenberg-Marquardt:    1.00000
New wR=   0.13404
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14685 with corrections    0.09023
Rint for all data:        0.15934 with corrections    0.10444
Final wR=   0.13404
Final frame scales: Min=  0.8916 Max=  1.6094
Final detector scales: Min=  0.8723 Max=  1.0062
Final absorption correction factors: Amin=  0.4986 Amax=  1.4753
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-10900.9434 max=3822702.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=389.9785 max=28669.2148

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/6 frame:2/111
2536 reflections read from tmp file
382 reflections are rejected (370 as outliers, 12 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     12     16     11     12     10     18     12      8     92

Initial Chi^2=   1.74080
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.97640
Current error model SIG(F2)^2 = 210.14*I_RAW +  55.50*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99376
Current error model SIG(F2)^2 = 193.18*I_RAW +  69.28*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99883
Current error model SIG(F2)^2 = 189.38*I_RAW +  72.34*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99976
Current error model SIG(F2)^2 = 188.61*I_RAW +  73.01*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99995
Current error model SIG(F2)^2 = 188.45*I_RAW +  73.16*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99995
Final error model SIG(F2)^2 = 188.45*I_RAW +  73.16*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3822703-    440567           253        987368.56          35.10     100.00
    440055-    192406           253        295270.55          17.13     100.00
    190958-    108752           253        136800.83          12.22     100.00
    108687-     60623           253         83976.61           8.34     100.00
     60620-     37131           253         48017.51           6.07      99.60
     37125-     21873           253         28864.29           4.65      90.51
     21715-     10626           253         15837.31           3.20      44.27
     10606-      5015           253          7553.48           2.03       8.30
      5007-      1083           253          3059.11           1.11       0.79
      1066-    -10901           259         -1529.00          -0.41       0.00
------------------------------------------------------------------------------------
   3822703-    -10901          2536        160138.52           8.92      64.20
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           253        504469.21          23.81       85.38
      1.87-      1.60           253        195205.51          12.28       74.70
      1.60-      1.34           253        264719.01          12.43       82.61
      1.34-      1.21           253        113253.81           7.91       66.40
      1.21-      1.10           253        178000.95          10.69       78.26
      1.10-      1.02           253        123267.42           7.81       75.89
      1.02-      0.93           253         72873.06           4.68       57.71
      0.93-      0.88           253         51949.30           3.75       48.22
      0.88-      0.82           253         71733.68           3.89       45.06
      0.82-      0.73           259         29022.72           2.12       28.57
------------------------------------------------------------------------------------
      6.42-      0.73          2536        160138.52           8.92       64.20
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           253        504469.21          23.81       85.38
      6.42-      1.60           506        349837.36          18.05       80.04
      6.42-      1.34           759        321464.58          16.17       80.90
      6.42-      1.21          1012        269411.89          14.11       77.27
      6.42-      1.10          1265        251129.70          13.43       77.47
      6.42-      1.02          1518        229819.32          12.49       77.21
      6.42-      0.93          1771        207398.43          11.37       74.42
      6.42-      0.88          2024        187967.29          10.42       71.15
      6.42-      0.82          2277        175052.44           9.70       68.25
      6.42-      0.73          2536        160138.52           8.92       64.20
------------------------------------------------------------------------------------
      6.42-      0.73          2536        160138.52           8.92       64.20
 
Scale applied to data: s=0.262 (maximum obs:3822702.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.104; Rsigma      0.062:  data 2536  -> merged 205
With outlier rejection...
Rint      0.098; Rsigma      0.062:  data 2515  -> merged 205
Rejected total: 21, method kkm 14, method Blessing 7

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727419, 6.428235


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.90 -    2.14       15       16    13.07    93.75      196
   2.08 -    1.60       16       16    21.56   100.00      345
   1.55 -    1.29       16       16    17.94   100.00      287
   1.29 -    1.18       16       16    18.75   100.00      300
   1.17 -    1.07       16       16    14.69   100.00      235
   1.06 -    0.97       16       16    15.81   100.00      253
   0.97 -    0.93       16       16    11.69   100.00      187
   0.93 -    0.88       16       16    11.00   100.00      176
   0.88 -    0.84       16       16    12.38   100.00      198
   0.84 -    0.80       19       19     9.68   100.00      184
 ---------------------------------------------------------------
  12.90 -    0.80      162      163    14.57    99.39     2361
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:33:00 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865149   3.867284  12.862353  90.0304  90.0684  89.9520 

    2501 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.71


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1248   1256   1234   1250   1869   1673   1677   2501


N (int>3sigma) =      0    799    811    864    701   1237   1058   1058   1596


Mean intensity =    0.0   42.9   42.0   30.6   15.8   38.5   44.1   44.4   42.7


Mean int/sigma =    0.0    9.0    8.9    8.0    5.1    8.6    8.7    8.8    8.7

Lattice type: P chosen          Volume:       192.26

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.867   12.862   89.97   89.93   89.95 

Niggli form:     a.a =    14.939      b.b =    14.956      c.c =   165.440
                 b.c =     0.026      a.c =     0.059      a.b =     0.013 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.068    TETRAGONAL P-lattice R(int) = 0.094 [  2224] Vol =    192.3
Cell:    3.865   3.867  12.862   89.97   89.93   89.95    Volume:       192.26
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.072  ORTHORHOMBIC C-lattice R(int) = 0.092 [  2181] Vol =    384.5
Cell:    5.470   5.465  12.862   90.03   89.93   89.97    Volume:       384.52
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.066  ORTHORHOMBIC P-lattice R(int) = 0.092 [  2162] Vol =    192.3
Cell:    3.865   3.867  12.862   89.97   89.93   89.95    Volume:       192.26
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.037    MONOCLINIC C-lattice R(int) = 0.090 [  1967] Vol =    192.3
Cell:    5.470   5.465  12.862   90.03   90.07   90.03    Volume:       384.52
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.045    MONOCLINIC C-lattice R(int) = 0.090 [  1967] Vol =    192.3
Cell:    5.470   5.465  12.862   89.97   90.07   89.97    Volume:       384.52
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.029    MONOCLINIC P-lattice R(int) = 0.089 [  1949] Vol =    192.3
Cell:    3.865   3.867  12.862   90.03   90.07   89.95    Volume:       192.26
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.065    MONOCLINIC P-lattice R(int) = 0.089 [  1993] Vol =    192.3
Cell:    3.865  12.862   3.867   89.97   90.05   90.07    Volume:       192.26
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.061    MONOCLINIC P-lattice R(int) = 0.089 [  1949] Vol =    192.3
Cell:    3.867   3.865  12.862   90.07   90.03   89.95    Volume:       192.26
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.084 [  1597] Vol =    192.3
Cell:    3.865   3.867  12.862   89.97   89.93   89.95    Volume:       192.26
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1248   1256   1234   1250   1869   1677   1673   2501


N (int>3sigma) =      0    799    811    864    701   1237   1058   1058   1596


Mean intensity =    0.0   42.9   42.0   30.6   15.8   38.5   44.4   44.1   42.7


Mean int/sigma =    0.0    9.0    8.9    8.0    5.1    8.6    8.8    8.7    8.7


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.113 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        17    25    71    21   387   368   369   259
 N I>3s   11    17     0     0   294   247   229   154
 <I>    54.4  47.0  -0.1   0.2  42.1  49.0  18.6  29.2
 <I/s>   9.2   9.8   0.0   0.3  11.2  11.3   6.0   7.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.093     2164
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.094     2232

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865149   3.867284  12.862353  89.9696  89.9316  89.9520
ZERR    1.00   0.000565   0.000582   0.002064   0.0126   0.0124   0.0120
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3579748-  285787      378      372       25   14.9    779043.22    30.05    0.074    0.090
   281434-  116571      313      305       25   12.2    183301.35    13.28    0.109    0.135
   113917-   57505      359      353       25   14.1     88695.49     8.69    0.153    0.224
    57059-   28781      358      358       25   14.3     41280.23     5.36    0.212    0.282
    28222-   13592      328      328       25   13.1     21645.77     3.98    0.268    0.341
    12336-    6006      246      246       25    9.8      9011.15     2.07    0.321    0.430
     5974-    2150      215      215       25    8.6      4067.05     1.28    0.521    0.796
     2129-   -4766      339      338       30   11.3       336.57     0.12    0.931    3.119
------------------------------------------------------------------------------------------
  3579748-   -4766     2536     2515      205   12.3    159882.13     8.89    0.098    0.125
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      402      398       25            15.9    384265.94    19.69    0.056    0.068     0.029
1.69-1.27      461      460       25            18.4    215053.30    11.11    0.091    0.111     0.048
1.26-1.07      451      447       25            17.9    150489.95     9.24    0.131    0.190     0.072
1.07-0.96      369      365       25            14.6    108831.18     6.79    0.146    0.167     0.095
0.96-0.89      290      287       25            11.5     55972.91     3.99    0.194    0.265     0.156
0.89-0.83      286      285       25            11.4     67771.23     3.72    0.116    0.133     0.135
0.82-0.77      181      180       25             7.2     25086.32     1.94    0.231    0.239     0.273
0.77-0.73       96       93       30             3.1     36067.04     2.57    0.156    0.183     0.240
------------------------------------------------------------------------------------------------------
 inf-0.73     2536     2515      205            12.3    159882.13     8.89    0.098    0.125     0.062
 inf-0.80     2379     2361      162            14.6    168496.74     9.32    0.097    0.122     0.060
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      398       26       25   96.2     15.9    384265.94    83.61    0.056    0.008
1.69-1.27      460       25       25  100.0     18.4    215053.30    53.68    0.091    0.015
1.26-1.07      447       25       25  100.0     17.9    150489.95    41.81    0.131    0.019
1.07-0.96      365       25       25  100.0     14.6    108831.18    28.67    0.146    0.028
0.96-0.89      287       25       25  100.0     11.5     55972.91    14.59    0.194    0.052
0.89-0.83      285       25       25  100.0     11.4     67771.23    12.86    0.116    0.042
0.82-0.77      180       25       25  100.0      7.2     25086.32     5.45    0.231    0.106
0.77-0.73       93       34       30   88.2      3.1     36067.04     5.08    0.156    0.135
--------------------------------------------------------------------------------------------
 inf-0.73     2515      210      205   97.6     12.3    159882.13    38.34    0.098    0.024
 inf-0.80     2361      163      162   99.4     14.6    168496.74    40.52    0.097    0.019
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:35:16 2017)
ID: 2156; threads 26; handles 891; mem 412588.00 (811488.00)kB; time: 2d 21h 59m 59s

MEMORY INFO: Memory PF:980.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.8,peak PF: 507.8, WS: 226.4, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:35:16 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000024    0.000025    0.000010 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000026    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000024    0.000024    0.000010 )
      3.86872 (    0.00056 )     3.86925 (    0.00059 )    12.88557 (    0.00206 )
     89.93104 (    0.01266 )    89.70881 (    0.01239 )    89.99474 (    0.01205 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
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Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:35:17 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000024    0.000025    0.000010 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000026    0.000011 )
      -0.144765    0.099426   -0.015623   (  0.000024    0.000024    0.000010 )
   M - matrix:
       0.033677   -0.000028    0.000012   (  0.000009    0.000006    0.000002 )
      -0.000028    0.033639    0.000005   (  0.000006    0.000009    0.000002 )
       0.000012    0.000005    0.003041   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(6)  3.8692(6) 12.886(2)        
      89.931(13) 89.709(12) 89.995(12) 
      V = 192.88(5) 
    unit cell:
       3.8671(2)  3.8671(2) 12.8565(19)       
      90.0       90.0       90.0        
      V = 192.26(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
PROFFITPEAK info: 246 peaks in the peak location table
UB fit with 71 obs out of 93 (total:93,skipped:0) (76.34%)
   UB - matrix:
       0.095854    0.057252   -0.043903   (  0.000237    0.000150    0.000093 )
      -0.066552   -0.138590   -0.029620   (  0.000242    0.000153    0.000095 )
      -0.140369    0.104839   -0.015188   (  0.000305    0.000193    0.000120 )
   M - matrix:
       0.033321   -0.000005   -0.000105   (  0.000102    0.000058    0.000024 )
      -0.000005    0.033476   -0.000001   (  0.000058    0.000061    0.000021 )
      -0.000105   -0.000001    0.003035   (  0.000024    0.000021    0.000011 )
    unit cell:
       3.886(6)  3.877(5) 12.875(19)       
      90.00(12) 89.40(12) 89.99(12)  
      V = 193.9(5) 
UB fit with 71 obs out of 93 (total:93,skipped:0) (76.34%)
   UB - matrix:
       0.095854    0.057252   -0.043903   (  0.000237    0.000150    0.000093 )
      -0.066552   -0.138590   -0.029620   (  0.000242    0.000153    0.000095 )
      -0.140369    0.104839   -0.015188   (  0.000305    0.000193    0.000120 )
   M - matrix:
       0.033321   -0.000005   -0.000105   (  0.000102    0.000058    0.000024 )
      -0.000005    0.033476   -0.000001   (  0.000058    0.000061    0.000021 )
      -0.000105   -0.000001    0.003035   (  0.000024    0.000021    0.000011 )
    unit cell:
       3.886(6)  3.877(5) 12.875(19)       
      90.00(12) 89.40(12) 89.99(12)  
      V = 193.9(5) 
OTKP changes: 37 1 1 1 
OTKP changes: 37 1 1 1 
OTKP changes: 37 1 1 1 
   UB - matrix:
       0.096068    0.057866   -0.043665   (  0.000201    0.000121    0.000077 )
      -0.066849   -0.138399   -0.029478   (  0.000250    0.000151    0.000096 )
      -0.140282    0.105521   -0.014921   (  0.000300    0.000181    0.000115 )
   M - matrix:
       0.033377    0.000008   -0.000131   (  0.000098    0.000057    0.000023 )
       0.000008    0.033637   -0.000022   (  0.000057    0.000058    0.000020 )
      -0.000131   -0.000022    0.002998   (  0.000023    0.000020    0.000009 )
UB fit with 79 obs out of 93 (total:93,skipped:0) (84.95%)
    unit cell:
       3.883(6)  3.867(5) 12.955(17)       
      89.88(11) 89.25(11) 90.01(11)  
      V = 194.5(4) 
UB fit with 79 obs out of 93 (total:93,skipped:0) (84.95%)
   UB - matrix:
       0.096141    0.057940   -0.043618   (  0.000196    0.000119    0.000075 )
      -0.066790   -0.138299   -0.029408   (  0.000264    0.000160    0.000102 )
      -0.140223    0.105634   -0.014842   (  0.000320    0.000194    0.000123 )
   M - matrix:
       0.033367   -0.000005   -0.000148   (  0.000103    0.000060    0.000023 )
      -0.000005    0.033642   -0.000028   (  0.000060    0.000062    0.000021 )
      -0.000148   -0.000028    0.002988   (  0.000023    0.000021    0.000010 )
    unit cell:
       3.883(6)  3.867(6) 12.978(17)       
      89.84(12) 89.15(12) 89.99(12)  
      V = 194.9(5) 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
OTKP changes: 39 1 1 1 
   UB - matrix:
       0.096207    0.058011   -0.043551   (  0.000172    0.000104    0.000067 )
      -0.066761   -0.138251   -0.029410   (  0.000265    0.000161    0.000104 )
      -0.140243    0.105659   -0.014783   (  0.000300    0.000182    0.000117 )
   M - matrix:
       0.033381   -0.000007   -0.000153   (  0.000097    0.000058    0.000022 )
      -0.000007    0.033643   -0.000022   (  0.000058    0.000060    0.000021 )
      -0.000153   -0.000022    0.002980   (  0.000022    0.000021    0.000009 )
UB fit with 78 obs out of 93 (total:93,skipped:0) (83.87%)
    unit cell:
       3.883(6)  3.867(5) 12.995(17)       
      89.87(11) 89.12(11) 89.99(12)  
      V = 195.1(4) 
93 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"
Run 6 Omega scan: (-62.000 - -12.000,50 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 402 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
39 of 137 peaks identified as outliers and rejected
98 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
98 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6.tabbin file
98 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        10    |    1.095 ( 0.279)   |    0.737 ( 0.076)   |    3.349 ( 0.825)   |
  2.47- 1.91  |        10    |    1.281 ( 0.245)   |    0.740 ( 0.074)   |    3.416 ( 0.889)   |
  1.91- 1.68  |        10    |    1.407 ( 0.469)   |    0.742 ( 0.123)   |    3.065 ( 0.964)   |
  1.67- 1.43  |        10    |    1.278 ( 0.377)   |    0.727 ( 0.100)   |    3.214 ( 1.129)   |
  1.36- 1.23  |        10    |    1.440 ( 0.479)   |    0.758 ( 0.098)   |    2.629 ( 0.872)   |
  1.23- 1.17  |        10    |    1.312 ( 0.262)   |    0.706 ( 0.098)   |    2.773 ( 1.322)   |
  1.15- 1.07  |        10    |    1.490 ( 0.344)   |    0.758 ( 0.068)   |    3.323 ( 0.879)   |
  1.07- 0.96  |        10    |    1.307 ( 0.367)   |    0.717 ( 0.075)   |    3.272 ( 0.889)   |
  0.96- 0.86  |        10    |    1.308 ( 0.330)   |    0.687 ( 0.085)   |    2.688 ( 0.827)   |
  0.86- 0.74  |         8    |    1.466 ( 0.283)   |    0.688 ( 0.072)   |    3.318 ( 0.619)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |        98    |    1.336 ( 0.370)   |    0.727 ( 0.092)   |    3.100 ( 0.986)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
UB fit with 90 obs out of 98 (total:98,skipped:0) (91.84%)
   UB - matrix:
       0.095274    0.057278   -0.043892   (  0.000069    0.000043    0.000030 )
      -0.067602   -0.138943   -0.029584   (  0.000063    0.000039    0.000027 )
      -0.141023    0.105214   -0.015038   (  0.000075    0.000047    0.000032 )
   M - matrix:
       0.033535    0.000013   -0.000061   (  0.000026    0.000015    0.000007 )
       0.000013    0.033656    0.000014   (  0.000015    0.000016    0.000006 )
      -0.000061    0.000014    0.003028   (  0.000007    0.000006    0.000003 )
    unit cell:
       3.8734(16)  3.8663(14) 12.890(6)       
      90.08(3)    89.65(3)    90.02(3)  
      V = 193.04(14) 
OTKP changes: 97 1 1 1 
OTKP changes: 97 1 1 1 
OTKP changes: 97 1 1 1 
OTKP changes: 97 1 1 1 
OTKP changes: 97 1 1 1 
OTKP changes: 97 1 1 1 

*** 3D peak analysis started - run 6 (2nd cycle) ***
Run 6 Omega scan: (-62.000 - -12.000,50 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 395 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
41 of 137 peaks identified as outliers and rejected
96 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
96 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6.tabbin file
96 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        10    |    1.140 ( 0.251)   |    0.727 ( 0.084)   |    3.614 ( 0.751)   |
  2.46- 1.91  |        10    |    1.247 ( 0.296)   |    0.715 ( 0.105)   |    3.576 ( 0.712)   |
  1.91- 1.68  |        10    |    1.403 ( 0.467)   |    0.738 ( 0.124)   |    3.112 ( 1.039)   |
  1.67- 1.43  |        10    |    1.297 ( 0.334)   |    0.665 ( 0.162)   |    3.560 ( 0.829)   |
  1.36- 1.22  |        10    |    1.301 ( 0.384)   |    0.721 ( 0.088)   |    2.572 ( 1.075)   |
  1.20- 1.10  |        10    |    1.345 ( 0.275)   |    0.691 ( 0.090)   |    2.956 ( 0.724)   |
  1.10- 1.04  |        10    |    1.370 ( 0.350)   |    0.727 ( 0.066)   |    3.321 ( 1.111)   |
  1.02- 0.91  |        10    |    1.316 ( 0.343)   |    0.663 ( 0.092)   |    3.397 ( 0.979)   |
  0.91- 0.86  |        10    |    1.273 ( 0.332)   |    0.747 ( 0.276)   |    2.493 ( 0.839)   |
  0.86- 0.74  |         6    |    1.457 ( 0.155)   |    0.674 ( 0.096)   |    3.380 ( 0.868)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |        96    |    1.309 ( 0.343)   |    0.708 ( 0.136)   |    3.191 ( 0.986)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-13.1  |        91    |    1.236 ( 0.380)   |    0.821 ( 0.096)   |    3.522 ( 0.855)   |
 13.1-18.8  |        91    |    1.373 ( 0.543)   |    0.806 ( 0.100)   |    3.384 ( 0.983)   |
 18.9-23.2  |        91    |    1.336 ( 0.531)   |    0.768 ( 0.110)   |    3.100 ( 0.963)   |
 23.2-26.0  |        91    |    1.329 ( 0.496)   |    0.722 ( 0.098)   |    3.120 ( 1.125)   |
 26.0-29.2  |        91    |    1.321 ( 0.475)   |    0.694 ( 0.108)   |    3.149 ( 0.999)   |
 29.2-32.3  |        91    |    1.423 ( 0.507)   |    0.679 ( 0.094)   |    2.935 ( 1.032)   |
 32.3-35.0  |        91    |    1.307 ( 0.560)   |    0.633 ( 0.111)   |    2.987 ( 1.089)   |
 35.0-38.0  |        91    |    1.330 ( 0.460)   |    0.644 ( 0.143)   |    2.614 ( 1.117)   |
 38.0-41.8  |        91    |    1.473 ( 0.558)   |    0.615 ( 0.100)   |    2.952 ( 1.087)   |
 41.8-49.7  |        91    |    1.343 ( 0.486)   |    0.563 ( 0.112)   |    2.591 ( 0.902)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |       910    |    1.347 ( 0.506)   |    0.695 ( 0.135)   |    3.035 ( 1.056)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0025 b=0.96
 e2 dimension: a=-0.0123 b=1.39
 e3 dimension: a=-0.0062 b=1.24

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3442 lp-corr:      2922
Maximum peak integral for reflections I/sig<=    100 - raw:    366649 lp-corr:    127243
Maximum peak integral for reflections I/sig<=  10000 - raw:   1276395 lp-corr:    391902
PROFFITPEAK - Finished at Mon May 08 20:35:27 2017
PROFFITMAIN - Started at Mon May 08 20:35:27 2017
OTKP changes: 907 2 6 4 
OTKP changes: 907 2 6 4 
OTKP changes: 907 2 6 4 
   No constraint
   UB - matrix:
       0.095132    0.057465   -0.043766   (  0.000023    0.000023    0.000009 )
      -0.067536   -0.138679   -0.029733   (  0.000024    0.000024    0.000010 )
      -0.141453    0.105040   -0.015298   (  0.000021    0.000022    0.000009 )
   M - matrix:
       0.033620   -0.000026    0.000008   (  0.000008    0.000006    0.000002 )
      -0.000026    0.033567    0.000001   (  0.000006    0.000008    0.000002 )
       0.000008    0.000001    0.003034   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095132    0.057465   -0.043766   (  0.000023    0.000023    0.000009 )
      -0.067536   -0.138679   -0.029733   (  0.000024    0.000024    0.000010 )
      -0.141453    0.105040   -0.015298   (  0.000021    0.000022    0.000009 )
   M - matrix:
       0.033587    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033587    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003036   (  0.000000    0.000000    0.000001 )
UB fit with 908 obs out of 910 (total:910,skipped:0) (99.78%)
    unit cell:
       3.8684(5)  3.8714(5) 12.8782(19)       
      90.008(12) 90.048(12) 89.956(11)  
      V = 192.87(5) 
    unit cell:
       3.87052(14)  3.87052(14) 12.8742(13)       
      90.0         90.0         90.0        
      V = 192.87(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed

*** 3D integration started - run 6 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
UB fit with 95 obs out of 96 (total:96,skipped:0) (98.96%)
   UB - matrix:
       0.094905    0.057235   -0.043981   (  0.000084    0.000047    0.000036 )
      -0.067932   -0.138913   -0.029649   (  0.000079    0.000044    0.000033 )
      -0.141343    0.105167   -0.015104   (  0.000059    0.000033    0.000025 )
   M - matrix:
       0.033600    0.000004   -0.000025   (  0.000026    0.000015    0.000007 )
       0.000004    0.033633    0.000013   (  0.000015    0.000015    0.000006 )
      -0.000025    0.000013    0.003042   (  0.000007    0.000006    0.000004 )
    unit cell:
       3.8696(15)  3.8677(15) 12.861(6)       
      90.07(4)    89.86(4)    90.01(3)  
      V = 192.49(15) 
OTKP changes: 95 1 1 1 
OTKP changes: 95 1 1 1 
OTKP changes: 95 1 1 1 
   No constraint
   UB - matrix:
       0.094940    0.057264   -0.043916   (  0.000081    0.000046    0.000034 )
      -0.067896   -0.138790   -0.029625   (  0.000080    0.000045    0.000034 )
      -0.141225    0.105091   -0.015084   (  0.000058    0.000033    0.000025 )
   M - matrix:
       0.033568    0.000019   -0.000028   (  0.000025    0.000015    0.000007 )
       0.000019    0.033586    0.000012   (  0.000015    0.000015    0.000006 )
      -0.000028    0.000012    0.003034   (  0.000007    0.000006    0.000004 )
   Constraint
   UB - matrix:
       0.094940    0.057264   -0.043916   (  0.000081    0.000046    0.000034 )
      -0.067896   -0.138790   -0.029625   (  0.000080    0.000045    0.000034 )
      -0.141225    0.105091   -0.015084   (  0.000058    0.000033    0.000025 )
   M - matrix:
       0.033600    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033600    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000002 )
UB fit with 95 obs out of 96 (total:96,skipped:0) (98.96%)
    unit cell:
       3.8714(15)  3.8704(15) 12.878(6)       
      90.07(4)    89.84(3)    90.03(3)  
      V = 192.96(14) 
    unit cell:
       3.8726(3)  3.8726(3) 12.866(5)       
      90.0       90.0       90.0      
      V = 192.96(7) 
Run 6 Omega scan: (-62.000 - -12.000,50 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 461 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 6) *******
   No constraint
   UB - matrix:
       0.094940    0.057264   -0.043916   (  0.000081    0.000046    0.000034 )
      -0.067896   -0.138790   -0.029625   (  0.000080    0.000045    0.000034 )
      -0.141225    0.105091   -0.015084   (  0.000058    0.000033    0.000025 )
   M - matrix:
       0.033568    0.000019   -0.000028   (  0.000025    0.000015    0.000007 )
       0.000019    0.033586    0.000012   (  0.000015    0.000015    0.000006 )
      -0.000028    0.000012    0.003034   (  0.000007    0.000006    0.000004 )
   Constraint
   UB - matrix:
       0.094940    0.057264   -0.043916   (  0.000081    0.000046    0.000034 )
      -0.067896   -0.138790   -0.029625   (  0.000080    0.000045    0.000034 )
      -0.141225    0.105091   -0.015084   (  0.000058    0.000033    0.000025 )
   M - matrix:
       0.033600    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033600    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000002 )
UB fit with 95 obs out of 96 (total:96,skipped:0) (98.96%)
    unit cell:
       3.8714(15)  3.8704(15) 12.878(6)       
      90.07(4)    89.84(3)    90.03(3)  
      V = 192.96(14) 
    unit cell:
       3.8726(3)  3.8726(3) 12.866(5)       
      90.0       90.0       90.0      
      V = 192.96(7) 
*** End best per run unit cell (run 6) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095189    0.057531   -0.043801   (  0.000024    0.000024    0.000010 )
      -0.067598   -0.138834   -0.029783   (  0.000025    0.000025    0.000010 )
      -0.141599    0.105128   -0.015305   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033681   -0.000025    0.000011   (  0.000009    0.000006    0.000002 )
      -0.000025    0.033636    0.000006   (  0.000006    0.000009    0.000002 )
       0.000011    0.000006    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095189    0.057531   -0.043801   (  0.000024    0.000024    0.000010 )
      -0.067598   -0.138834   -0.029783   (  0.000025    0.000025    0.000010 )
      -0.141599    0.105128   -0.015305   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033642    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033642    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 908 obs out of 910 (total:910,skipped:0) (99.78%)
    unit cell:
       3.8649(5)  3.8675(6) 12.865(2)        
      90.034(12) 90.062(12) 89.958(12) 
      V = 192.30(5) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8564(19)       
      90.0       90.0       90.0        
      V = 192.30(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
2675 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:35:31 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - -12.000,50 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=417.7435 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      187     468     668     830     942    1281    1764    2239    2530    2651    2674
Percent      7.0    17.5    25.0    31.0    35.2    47.9    66.0    83.7    94.6    99.1   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2671     99.85 (completely separated)
 10- 20            4      0.15
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2675    100.00%
Overall                   0.18% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    464253           267       1098998.94          74.39     100.00
    463034-    209911           267        311043.86          36.22     100.00
    209844-    110900           267        146537.02          23.89     100.00
    110673-     65207           267         86436.04          16.12     100.00
     65198-     37425           267         50157.34          10.75     100.00
     37299-     21838           267         29366.63           7.63      97.75
     21827-     10826           267         15956.36           4.56      67.79
     10825-      5174           267          7645.11           2.34      23.22
      5167-      1166           267          3123.39           0.97       1.87
      1163-    -10333           271         -1395.50          -0.33       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2674        174523.37          17.63      68.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           267        576388.49          49.42       85.77
      1.87-      1.60           267        218711.19          25.54       82.77
      1.60-      1.34           267        279387.21          24.45       85.77
      1.34-      1.22           267        117923.97          15.39       69.29
      1.22-      1.10           267        189976.58          21.45       83.52
      1.10-      1.02           267        129034.97          15.16       85.39
      1.02-      0.93           267         77015.71           8.51       59.55
      0.93-      0.88           267         59642.91           6.98       52.43
      0.88-      0.82           267         69524.04           6.31       51.69
      0.82-      0.73           271         29796.82           3.29       33.95
------------------------------------------------------------------------------------
      6.42-      0.73          2674        174523.37          17.63       68.96
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:35:31 2017
Sorting 2674 observations
114 unique observations with >     7.00 F2/sig(F2)
2674 observations in 6 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1      47     491
Total number of frames 491
Maximum number of 114 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2674 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0       9     102
Total number of frames 102
Number of detector regions 16
Observations within the detector region: min=72 (region #14), max=279 (region #4), average=167.1
1476 observations >     7.00 F2/sig(F2)
1476 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0       9     102
Total number of frames 102
Observations within the detector region: min=39 (region #14), max=156 (region #5), average=92.3
Removing 'redundancy=1' reflections
Average redundancy: 11.0 (Out of 1476 removed 15 = 1461, unique = 133)
1461 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0       9     102
Total number of frames 102
Observations within the detector region: min=39 (region #14), max=156 (region #5), average=91.3
133 unique data precomputed (should be 133)
133 unique data with 1461 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 11.0 (Out of 1461 removed 0 = 1461, unique = 133)
133 unique data precomputed (should be 133)
133 unique data with 1461 observations
RMS deviation of equivalent data = 0.23479
Rint = 0.14879
7 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14281,  wR=   0.21801
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14164,  wR=   0.21494,  Acormin=0.828,  Acormax=1.178, Acor_av=0.951
 F test:    Probability=0.591, F=     1.013
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13126,  wR=   0.20658,  Acormin=0.724,  Acormax=1.297, Acor_av=0.969
 F test:    Probability=0.998, F=     1.177
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.12932,  wR=   0.20462,  Acormin=0.545,  Acormax=1.505, Acor_av=0.820
 F test:    Probability=0.675, F=     1.025
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12131,  wR=   0.19703,  Acormin=0.555,  Acormax=1.502, Acor_av=0.835
 F test:    Probability=0.997, F=     1.163
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12022,  wR=   0.19609,  Acormin=0.538,  Acormax=1.561, Acor_av=0.799
 F test:    Probability=0.591, F=     1.013
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12804,  wR=   0.19498,  Acormin=0.412,  Acormax=1.870, Acor_av=0.736
 F test:    Probability=0.000, F=     0.891
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11861,  wR=   0.18748,  Acormin=0.399,  Acormax=1.800, Acor_av=0.754
 F test:    Probability=0.736, F=     1.036
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11677,  wR=   0.18444,  Acormin=0.400,  Acormax=1.879, Acor_av=0.724
 F test:    Probability=0.863, F=     1.063
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.12009,  wR=   0.18647,  Acormin=0.190,  Acormax=1.534, Acor_av=0.545
 F test:    Probability=0.000, F=     0.996
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10565,  wR=   0.17480,  Acormin=0.338,  Acormax=1.852, Acor_av=0.695
 F test:    Probability=1.000, F=     1.291
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11065,  wR=   0.17933,  Acormin=0.305,  Acormax=1.754, Acor_av=0.642
 F test:    Probability=0.998, F=     1.174
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09335,  wR=   0.16286,  Acormin=0.242,  Acormax=0.772, Acor_av=0.419
 F test:    Probability=1.000, F=     1.641
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09182,  wR=   0.15772,  Acormin=0.234,  Acormax=0.875, Acor_av=0.433
 F test:    Probability=1.000, F=     1.681
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.08995,  wR=   0.15284,  Acormin=0.244,  Acormax=1.199, Acor_av=0.450
 F test:    Probability=1.000, F=     1.731

Final absorption model (ne=4, no=1):
   Rint=   0.12131, Acormin=0.555, Acormax=1.502, Acor_av=0.835

Combined refinement in use
Rint:    0.15927
There are 102 active scales (one needs to be fixed)
Refinement control: frame scale #38 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00523
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 142 pars with 10153 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23479
Using Levenberg-Marquardt:    0.00010
New wR=   0.14737
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14879 with corrections    0.09894
Rint for all data:        0.15927 with corrections    0.11074
4 observations identified as outliers and rejected
Cycle 2
wR=   0.13824
Using Levenberg-Marquardt:    0.00001
New wR=   0.13421
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14493 with corrections    0.09370
Rint for all data:        0.15927 with corrections    0.10918
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13421
Using Levenberg-Marquardt:    0.00000
New wR=   0.13355
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14493 with corrections    0.09331
Rint for all data:        0.15927 with corrections    0.10858
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13355
Using Levenberg-Marquardt:    0.00000
New wR=   0.13277
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14493 with corrections    0.09265
Rint for all data:        0.15927 with corrections    0.10811
0 observations identified as outliers and rejected
Cycle 5
wR=   0.13277
Using Levenberg-Marquardt:    0.00000
New wR=   0.13248
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14493 with corrections    0.09290
Rint for all data:        0.15927 with corrections    0.10813
0 observations identified as outliers and rejected
Final wR=   0.13248
Final frame scales: Min=  0.9082 Max=  1.8914
Final detector scales: Min=  0.9026 Max=  1.0000
Final absorption correction factors: Amin=  0.4798 Amax=  1.5955
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-12349.9629 max=3710575.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=373.9725 max=27828.2871

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/6 frame:2/111
2674 reflections read from tmp file
397 reflections are rejected (381 as outliers, 16 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     24     27     12     11     15     21     35     24     93

Initial Chi^2=   1.93999
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.95625
Current error model SIG(F2)^2 = 264.87*I_RAW +  34.66*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97556
Current error model SIG(F2)^2 = 226.93*I_RAW +  61.93*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99591
Current error model SIG(F2)^2 = 215.81*I_RAW +  67.36*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99920
Current error model SIG(F2)^2 = 213.78*I_RAW +  68.56*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99984
Current error model SIG(F2)^2 = 213.38*I_RAW +  68.81*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99984
Final error model SIG(F2)^2 = 213.38*I_RAW +  68.81*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3710575-    444259           267        983893.81          33.48     100.00
    443284-    194442           267        298460.59          16.22     100.00
    194349-    109073           267        138207.99          11.58     100.00
    108944-     61275           267         84578.43           7.88     100.00
     61210-     37460           267         48580.80           5.76      99.63
     37451-     22395           267         29342.46           4.41      85.02
     22350-     10666           267         16012.56           3.12      43.07
     10590-      5174           267          7698.09           1.96       6.37
      5160-      1105           267          3144.84           1.10       0.75
      1087-    -12350           271         -1503.04          -0.39       0.00
------------------------------------------------------------------------------------
   3710575-    -12350          2674        160598.80           8.50      63.39
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           267        500702.50          22.61       85.77
      1.87-      1.60           267        201942.16          12.00       74.91
      1.60-      1.34           267        258508.22          11.58       81.65
      1.34-      1.22           267        112770.94           7.41       65.17
      1.22-      1.10           267        180322.91          10.24       77.90
      1.10-      1.02           267        124519.85           7.45       75.66
      1.02-      0.93           267         75994.23           4.48       54.68
      0.93-      0.88           267         57035.38           3.75       49.06
      0.88-      0.82           267         66047.77           3.48       41.95
      0.82-      0.73           271         30099.09           2.08       27.68
------------------------------------------------------------------------------------
      6.42-      0.73          2674        160598.80           8.50       63.39
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           267        500702.50          22.61       85.77
      6.42-      1.60           534        351322.33          17.30       80.34
      6.42-      1.34           801        320384.29          15.40       80.77
      6.42-      1.22          1068        268480.96          13.40       76.87
      6.42-      1.10          1335        250849.35          12.77       77.08
      6.42-      1.02          1602        229794.43          11.88       76.84
      6.42-      0.93          1869        207822.97          10.82       73.68
      6.42-      0.88          2136        188974.53           9.94       70.60
      6.42-      0.82          2403        175316.00           9.22       67.42
      6.42-      0.73          2674        160598.80           8.50       63.39
------------------------------------------------------------------------------------
      6.42-      0.73          2674        160598.80           8.50       63.39
 
Scale applied to data: s=0.269 (maximum obs:3710575.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.108; Rsigma      0.066:  data 2674  -> merged 278
With outlier rejection...
Rint      0.098; Rsigma      0.066:  data 2641  -> merged 278
Rejected total: 33, method kkm 23, method Blessing 10

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727481, 6.428188


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    1.87       20       21    14.65    95.24      293
   1.85 -    1.44       21       21    18.62   100.00      391
   1.44 -    1.24       21       21    14.10   100.00      296
   1.23 -    1.14       21       21    14.10   100.00      296
   1.12 -    1.04       21       21    12.00   100.00      252
   1.04 -    0.96       21       21     9.48   100.00      199
   0.96 -    0.92       21       21     8.76   100.00      184
   0.92 -    0.88       21       21     8.81   100.00      185
   0.88 -    0.85       21       21     8.19   100.00      172
   0.84 -    0.80       29       29     7.10   100.00      206
 ---------------------------------------------------------------
  12.88 -    0.80      217      218    11.40    99.54     2474
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:35:32 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864903   3.867456  12.864906  90.0343  90.0625  89.9579 

    2641 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.44


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1318   1325   1305   1322   1974   1766   1773   2641


N (int>3sigma) =      0    837    849    906    737   1296   1103   1109   1670


Mean intensity =    0.0   43.5   42.8   31.5   16.0   39.3   44.9   45.0   43.1


Mean int/sigma =    0.0    8.8    8.6    7.8    4.9    8.4    8.5    8.5    8.4

Lattice type: P chosen          Volume:       192.30

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.867   12.865   89.97   89.94   89.96 

Niggli form:     a.a =    14.937      b.b =    14.957      c.c =   165.506
                 b.c =     0.030      a.c =     0.054      a.b =     0.011 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.066    TETRAGONAL P-lattice R(int) = 0.098 [  2363] Vol =    192.3
Cell:    3.865   3.867  12.865   89.97   89.94   89.96    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.069  ORTHORHOMBIC C-lattice R(int) = 0.097 [  2320] Vol =    384.6
Cell:    5.470   5.466  12.865   90.02   89.93   89.96    Volume:       384.59
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.063  ORTHORHOMBIC P-lattice R(int) = 0.096 [  2302] Vol =    192.3
Cell:    3.865   3.867  12.865   89.97   89.94   89.96    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.031    MONOCLINIC C-lattice R(int) = 0.095 [  2102] Vol =    192.3
Cell:    5.470   5.466  12.865   90.02   90.07   90.04    Volume:       384.59
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.038    MONOCLINIC C-lattice R(int) = 0.095 [  2102] Vol =    192.3
Cell:    5.470   5.466  12.865   89.98   90.07   89.96    Volume:       384.59
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.032    MONOCLINIC P-lattice R(int) = 0.094 [  2089] Vol =    192.3
Cell:    3.865   3.867  12.865   90.03   90.06   89.96    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.062    MONOCLINIC P-lattice R(int) = 0.093 [  2132] Vol =    192.3
Cell:    3.865  12.865   3.867   89.97   90.04   90.06    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.055    MONOCLINIC P-lattice R(int) = 0.093 [  2086] Vol =    192.3
Cell:    3.867   3.865  12.865   90.06   90.03   89.96    Volume:       192.30
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.087 [  1731] Vol =    192.3
Cell:    3.865   3.867  12.865   89.97   89.94   89.96    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1318   1325   1305   1322   1974   1773   1766   2641


N (int>3sigma) =      0    837    849    906    737   1296   1109   1103   1670


Mean intensity =    0.0   43.5   42.8   31.5   16.0   39.3   45.0   44.9   43.1


Mean int/sigma =    0.0    8.8    8.6    7.8    4.9    8.4    8.5    8.5    8.4


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.115 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        17    25    73    23   418   392   394   269
 N I>3s   11    17     0     0   313   260   239   160
 <I>    57.9  49.8  -0.1   0.2  43.7  50.9  18.4  29.9
 <I/s>   8.9   9.4   0.0   0.2  10.9  11.0   5.7   6.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.098     2301
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.099     2370

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864903   3.867456  12.864906  89.9657  89.9375  89.9579
ZERR    1.00   0.000546   0.000565   0.002004   0.0122   0.0120   0.0116
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3529335-  316330      368      359       27   13.3    820212.14    29.55    0.075    0.087
   309144-  128074      288      280       27   10.4    214351.98    13.80    0.112    0.136
   123301-   79440      328      323       27   12.0    105216.58     9.20    0.127    0.168
    75983-   48238      245      240       27    8.9     58805.49     6.61    0.174    0.213
    45368-   29047      261      257       27    9.5     36333.53     4.31    0.224    0.269
    29020-   17476      239      239       27    8.9     24102.42     4.03    0.264    0.317
    17405-    9331      240      240       27    8.9     13100.93     2.74    0.271    0.359
     9308-    4314      233      232       27    8.6      6261.23     1.68    0.371    0.535
     3799-    1307      208      208       27    7.7      2607.16     0.71    0.734    1.050
     1131-   -5018      264      263       35    7.5      -197.31    -0.03    0.965    3.342
------------------------------------------------------------------------------------------
  3529335-   -5018     2674     2641      278    9.5    160075.12     8.44    0.098    0.126
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      421      417       27            15.4    382776.53    18.66    0.060    0.071     0.030
1.69-1.29      460      456       27            16.9    224982.69    10.82    0.093    0.099     0.050
1.29-1.15      370      369       27            13.7    118279.87     7.67    0.128    0.169     0.083
1.14-1.03      339      331       27            12.3    175238.26     9.33    0.128    0.165     0.076
1.02-0.94      239      237       27             8.8     71533.74     4.34    0.172    0.198     0.128
0.94-0.89      250      246       27             9.1     62828.75     4.17    0.184    0.238     0.156
0.89-0.84      228      225       28             8.0     65787.73     3.58    0.118    0.112     0.145
0.84-0.80      196      193       27             7.1     35338.11     2.23    0.157    0.186     0.226
0.79-0.76       95       94       27             3.5     14601.25     1.57    0.299    0.326     0.429
0.76-0.73       76       73       34             2.1     47876.27     3.02    0.136    0.151     0.220
------------------------------------------------------------------------------------------------------
 inf-0.73     2674     2641      278             9.5    160075.12     8.44    0.098    0.126     0.066
 inf-0.80     2503     2474      217            11.4    168913.06     8.86    0.097    0.122     0.063
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      417       28       27   96.4     15.4    382776.53    78.79    0.060    0.009
1.69-1.29      456       27       27  100.0     16.9    224982.69    43.91    0.093    0.016
1.29-1.15      369       27       27  100.0     13.7    118279.87    28.97    0.128    0.024
1.14-1.03      331       27       27  100.0     12.3    175238.26    33.79    0.128    0.023
1.02-0.94      237       27       27  100.0      8.8     71533.74    12.83    0.172    0.041
0.94-0.89      246       27       27  100.0      9.1     62828.75    12.76    0.184    0.057
0.89-0.84      225       28       28  100.0      8.0     65787.73    10.10    0.118    0.047
0.84-0.80      193       27       27  100.0      7.1     35338.11     5.77    0.157    0.088
0.79-0.76       94       27       27  100.0      3.5     14601.25     3.25    0.299    0.249
0.76-0.73       73       43       34   79.1      2.1     47876.27     4.95    0.136    0.140
--------------------------------------------------------------------------------------------
 inf-0.73     2641      288      278   96.5      9.5    160075.12    32.18    0.098    0.030
 inf-0.80     2474      218      217   99.5     11.4    168913.06    34.08    0.097    0.024
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095189    0.057531   -0.043801   (  0.000024    0.000024    0.000010 )
      -0.067598   -0.138834   -0.029783   (  0.000025    0.000025    0.000010 )
      -0.141599    0.105128   -0.015305   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033681   -0.000025    0.000011   (  0.000009    0.000006    0.000002 )
      -0.000025    0.033636    0.000006   (  0.000006    0.000009    0.000002 )
       0.000011    0.000006    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095189    0.057531   -0.043801   (  0.000024    0.000024    0.000010 )
      -0.067598   -0.138834   -0.029783   (  0.000025    0.000025    0.000010 )
      -0.141599    0.105128   -0.015305   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033642    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033642    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8649(5)  3.8675(6) 12.865(2)        
      90.034(12) 90.062(12) 89.958(12) 
      V = 192.30(5) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8564(19)       
      90.0       90.0       90.0        
      V = 192.30(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - -12.000,50 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=417.7435 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      374     936    1336    1660    1884    2562    3528    4478    5060    5302    5348
Percent      7.0    17.5    25.0    31.0    35.2    47.9    66.0    83.7    94.6    99.1   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2671     99.85 (completely separated)
 10- 20            4      0.15
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2675    100.00%
Overall                   0.18% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    464253           267       1098998.94          74.39     100.00
    463034-    209911           267        311043.86          36.22     100.00
    209844-    110900           267        146537.02          23.89     100.00
    110673-     65207           267         86436.04          16.12     100.00
     65198-     37425           267         50157.34          10.75     100.00
     37299-     21838           267         29366.63           7.63      97.75
     21827-     10826           267         15956.36           4.56      67.79
     10825-      5174           267          7645.11           2.34      23.22
      5167-      1166           267          3123.39           0.97       1.87
      1163-    -10333           271         -1395.50          -0.33       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2674        174523.37          17.63      68.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           267        576388.49          49.42       85.77
      1.87-      1.60           267        218711.19          25.54       82.77
      1.60-      1.34           267        279387.21          24.45       85.77
      1.34-      1.22           267        117923.97          15.39       69.29
      1.22-      1.10           267        189976.58          21.45       83.52
      1.10-      1.02           267        129034.97          15.16       85.39
      1.02-      0.93           267         77015.71           8.51       59.55
      0.93-      0.88           267         59642.91           6.98       52.43
      0.88-      0.82           267         69524.04           6.31       51.69
      0.82-      0.73           271         29796.82           3.29       33.95
------------------------------------------------------------------------------------
      6.42-      0.73          2674        174523.37          17.63       68.96
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:35:32 2017
Sorting 2674 observations
87 unique observations with >     7.00 F2/sig(F2)
2674 observations in 6 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1      47     491
Total number of frames 491
Maximum number of 87 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
2674 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0       7      85
Total number of frames 85
Number of detector regions 16
Observations within the detector region: min=72 (region #14), max=279 (region #4), average=167.1
1476 observations >     7.00 F2/sig(F2)
1476 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0       7      85
Total number of frames 85
Observations within the detector region: min=39 (region #14), max=156 (region #5), average=92.3
Removing 'redundancy=1' reflections
Average redundancy: 14.2 (Out of 1476 removed 10 = 1466, unique = 103)
1466 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0       7      85
Total number of frames 85
Observations within the detector region: min=39 (region #14), max=156 (region #5), average=91.6
103 unique data precomputed (should be 103)
103 unique data with 1466 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 14.2 (Out of 1466 removed 0 = 1466, unique = 103)
103 unique data precomputed (should be 103)
103 unique data with 1466 observations
RMS deviation of equivalent data = 0.23935
Rint = 0.14896
7 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14339,  wR=   0.21921
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14239,  wR=   0.21647,  Acormin=0.832,  Acormax=1.181, Acor_av=0.950
 F test:    Probability=0.575, F=     1.010
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13207,  wR=   0.20796,  Acormin=0.725,  Acormax=1.300, Acor_av=0.968
 F test:    Probability=0.998, F=     1.172
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13010,  wR=   0.20710,  Acormin=0.544,  Acormax=1.490, Acor_av=0.819
 F test:    Probability=0.680, F=     1.026
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12203,  wR=   0.19944,  Acormin=0.555,  Acormax=1.487, Acor_av=0.834
 F test:    Probability=0.997, F=     1.163
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12104,  wR=   0.19917,  Acormin=0.534,  Acormax=1.530, Acor_av=0.796
 F test:    Probability=0.580, F=     1.011
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.12875,  wR=   0.19842,  Acormin=0.411,  Acormax=1.867, Acor_av=0.733
 F test:    Probability=0.000, F=     0.892
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.11955,  wR=   0.19097,  Acormin=0.398,  Acormax=1.800, Acor_av=0.751
 F test:    Probability=0.716, F=     1.032
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.11831,  wR=   0.18868,  Acormin=0.396,  Acormax=1.855, Acor_av=0.719
 F test:    Probability=0.804, F=     1.048
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.12313,  wR=   0.19159,  Acormin=0.175,  Acormax=1.528, Acor_av=0.534
 F test:    Probability=0.000, F=     0.959
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.10838,  wR=   0.17899,  Acormin=0.335,  Acormax=1.869, Acor_av=0.693
 F test:    Probability=1.000, F=     1.242
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.11482,  wR=   0.18416,  Acormin=0.296,  Acormax=1.777, Acor_av=0.638
 F test:    Probability=0.964, F=     1.104
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09453,  wR=   0.16590,  Acormin=0.233,  Acormax=0.725, Acor_av=0.403
 F test:    Probability=1.000, F=     1.620
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09333,  wR=   0.16056,  Acormin=0.224,  Acormax=0.824, Acor_av=0.418
 F test:    Probability=1.000, F=     1.648
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.09137,  wR=   0.15528,  Acormin=0.229,  Acormax=1.166, Acor_av=0.434
 F test:    Probability=1.000, F=     1.700

Final absorption model (ne=4, no=1):
   Rint=   0.12203, Acormin=0.555, Acormax=1.487, Acor_av=0.834

Combined refinement in use
Rint:    0.15986
There are 85 active scales (one needs to be fixed)
Refinement control: frame scale #48 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00522
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 125 pars with 7875 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.23935
Using Levenberg-Marquardt:    0.00010
New wR=   0.15306
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14896 with corrections    0.10271
Rint for all data:        0.15986 with corrections    0.11460
4 observations identified as outliers and rejected
Cycle 2
wR=   0.14335
Using Levenberg-Marquardt:    0.00001
New wR=   0.13851
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14556 with corrections    0.09582
Rint for all data:        0.15986 with corrections    0.11127
0 observations identified as outliers and rejected
Cycle 3
wR=   0.13851
Using Levenberg-Marquardt:    0.00000
New wR=   0.13677
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14556 with corrections    0.09424
Rint for all data:        0.15986 with corrections    0.10985
0 observations identified as outliers and rejected
Cycle 4
wR=   0.13677
Using Levenberg-Marquardt:    0.00000
New wR=   0.13690
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.14556 with corrections    0.09461
Rint for all data:        0.15986 with corrections    0.11015
Final wR=   0.13690
Final frame scales: Min=  0.9430 Max=  1.6738
Final detector scales: Min=  0.8944 Max=  1.0080
Final absorption correction factors: Amin=  0.5672 Amax=  1.5055
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-10522.9844 max=3785262.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=385.1236 max=28388.4258

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/6 frame:2/111
2674 reflections read from tmp file
424 reflections are rejected (413 as outliers, 11 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     12     19      8      7      9     20     13      8     96

Initial Chi^2=   1.79781
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.96474
Current error model SIG(F2)^2 = 220.37*I_RAW +  56.43*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99181
Current error model SIG(F2)^2 = 197.42*I_RAW +  73.03*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99810
Current error model SIG(F2)^2 = 191.71*I_RAW +  77.89*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99952
Current error model SIG(F2)^2 = 190.26*I_RAW +  79.22*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99988
Current error model SIG(F2)^2 = 189.89*I_RAW +  79.57*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99988
Final error model SIG(F2)^2 = 189.89*I_RAW +  79.57*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3785263-    443906           267        996413.75          35.58     100.00
    442907-    196529           267        299316.53          17.07     100.00
    196484-    108945           267        138540.46          12.26     100.00
    108901-     61358           267         84477.51           8.26     100.00
     61351-     37553           267         48687.99           6.05      99.63
     37522-     22407           267         29338.34           4.66      91.39
     22171-     10692           267         16024.18           3.16      43.45
     10688-      5090           267          7684.95           2.01       7.49
      5063-      1148           267          3141.52           1.10       0.75
      1067-    -10523           271         -1505.61          -0.39       0.00
------------------------------------------------------------------------------------
   3785263-    -10523          2674        161967.06           8.96      64.17
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           267        508269.83          23.93       85.77
      1.87-      1.60           267        203446.14          12.67       74.91
      1.60-      1.34           267        260273.55          12.22       82.02
      1.34-      1.22           267        112736.81           7.81       65.54
      1.22-      1.10           267        181632.16          10.80       77.90
      1.10-      1.02           267        125089.39           7.85       76.78
      1.02-      0.93           267         76835.53           4.69       55.81
      0.93-      0.88           267         57191.76           3.93       49.81
      0.88-      0.82           267         65950.35           3.65       43.45
      0.82-      0.73           271         30218.84           2.17       30.26
------------------------------------------------------------------------------------
      6.42-      0.73          2674        161967.06           8.96       64.17
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           267        508269.83          23.93       85.77
      6.42-      1.60           534        355857.99          18.30       80.34
      6.42-      1.34           801        323996.51          16.28       80.90
      6.42-      1.22          1068        271181.58          14.16       77.06
      6.42-      1.10          1335        253271.70          13.49       77.23
      6.42-      1.02          1602        231907.98          12.55       77.15
      6.42-      0.93          1869        209754.77          11.43       74.10
      6.42-      0.88          2136        190684.40          10.49       71.07
      6.42-      0.82          2403        176825.06           9.73       68.00
      6.42-      0.73          2674        161967.06           8.96       64.17
------------------------------------------------------------------------------------
      6.42-      0.73          2674        161967.06           8.96       64.17
 
Scale applied to data: s=0.264 (maximum obs:3785262.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.110; Rsigma      0.062:  data 2674  -> merged 205
With outlier rejection...
Rint      0.103; Rsigma      0.062:  data 2655  -> merged 205
Rejected total: 19, method kkm 11, method Blessing 8

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727481, 6.428189


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    2.14       15       16    13.87    93.75      208
   2.08 -    1.60       16       16    22.56   100.00      361
   1.55 -    1.29       16       16    19.13   100.00      306
   1.29 -    1.18       16       16    19.56   100.00      313
   1.17 -    1.07       16       16    15.44   100.00      247
   1.06 -    0.97       16       16    16.56   100.00      265
   0.97 -    0.93       16       16    12.63   100.00      202
   0.93 -    0.88       16       16    11.56   100.00      185
   0.88 -    0.84       16       16    12.81   100.00      205
   0.84 -    0.80       19       19    10.26   100.00      195
 ---------------------------------------------------------------
  12.88 -    0.80      162      163    15.35    99.39     2487
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:35:32 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864903   3.867456  12.864906  90.0343  90.0625  89.9579 

    2641 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.44


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1318   1325   1305   1322   1974   1766   1773   2641


N (int>3sigma) =      0    837    849    906    737   1296   1103   1109   1670


Mean intensity =    0.0   43.5   42.8   31.5   16.0   39.3   44.9   45.0   43.1


Mean int/sigma =    0.0    8.8    8.6    7.8    4.9    8.4    8.5    8.5    8.4

Lattice type: P chosen          Volume:       192.30

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.867   12.865   89.97   89.94   89.96 

Niggli form:     a.a =    14.937      b.b =    14.957      c.c =   165.506
                 b.c =     0.030      a.c =     0.054      a.b =     0.011 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.066    TETRAGONAL P-lattice R(int) = 0.098 [  2363] Vol =    192.3
Cell:    3.865   3.867  12.865   89.97   89.94   89.96    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.069  ORTHORHOMBIC C-lattice R(int) = 0.097 [  2320] Vol =    384.6
Cell:    5.470   5.466  12.865   90.02   89.93   89.96    Volume:       384.59
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.063  ORTHORHOMBIC P-lattice R(int) = 0.096 [  2302] Vol =    192.3
Cell:    3.865   3.867  12.865   89.97   89.94   89.96    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.031    MONOCLINIC C-lattice R(int) = 0.095 [  2102] Vol =    192.3
Cell:    5.470   5.466  12.865   90.02   90.07   90.04    Volume:       384.59
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.038    MONOCLINIC C-lattice R(int) = 0.095 [  2102] Vol =    192.3
Cell:    5.470   5.466  12.865   89.98   90.07   89.96    Volume:       384.59
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.032    MONOCLINIC P-lattice R(int) = 0.094 [  2089] Vol =    192.3
Cell:    3.865   3.867  12.865   90.03   90.06   89.96    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.062    MONOCLINIC P-lattice R(int) = 0.093 [  2132] Vol =    192.3
Cell:    3.865  12.865   3.867   89.97   90.04   90.06    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.055    MONOCLINIC P-lattice R(int) = 0.093 [  2086] Vol =    192.3
Cell:    3.867   3.865  12.865   90.06   90.03   89.96    Volume:       192.30
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.087 [  1731] Vol =    192.3
Cell:    3.865   3.867  12.865   89.97   89.94   89.96    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1318   1325   1305   1322   1974   1773   1766   2641


N (int>3sigma) =      0    837    849    906    737   1296   1109   1103   1670


Mean intensity =    0.0   43.5   42.8   31.5   16.0   39.3   45.0   44.9   43.1


Mean int/sigma =    0.0    8.8    8.6    7.8    4.9    8.4    8.5    8.5    8.4


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.115 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        17    25    73    23   418   392   394   269
 N I>3s   11    17     0     0   313   260   239   160
 <I>    57.9  49.8  -0.1   0.2  43.7  50.9  18.4  29.9
 <I/s>   8.9   9.4   0.0   0.2  10.9  11.0   5.7   6.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.098     2301
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.099     2370

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864903   3.867456  12.864906  89.9657  89.9375  89.9579
ZERR    1.00   0.000546   0.000565   0.002004   0.0122   0.0120   0.0116
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3586213-  292192      399      392       25   15.7    788224.67    30.17    0.079    0.099
   280863-  115175      358      353       25   14.1    179700.03    13.06    0.110    0.147
   112772-   57674      359      354       25   14.2     86444.23     8.43    0.175    0.251
    57366-   29527      365      363       25   14.5     41686.17     5.32    0.210    0.272
    28662-   13569      355      355       25   14.2     22014.94     3.96    0.266    0.355
    12337-    5951      258      258       25   10.3      9094.47     2.04    0.317    0.429
     5859-    2169      247      247       25    9.9      3919.68     1.19    0.551    0.832
     2140-   -4982      333      333       30   11.1       328.33     0.12    0.935    3.634
------------------------------------------------------------------------------------------
  3586213-   -4982     2674     2655      205   13.0    161729.07     8.90    0.103    0.135
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      421      418       25            16.7    387142.49    19.71    0.058    0.071     0.029
1.69-1.27      491      488       25            19.5    215167.20    11.09    0.097    0.121     0.049
1.26-1.07      474      470       25            18.8    152570.26     9.27    0.134    0.191     0.071
1.07-0.96      387      383       25            15.3    116343.54     6.91    0.148    0.185     0.092
0.96-0.89      306      305       25            12.2     56933.98     4.00    0.205    0.282     0.156
0.89-0.83      298      298       25            11.9     68198.87     3.72    0.134    0.156     0.137
0.82-0.77      193      192       25             7.7     24834.09     1.93    0.249    0.271     0.280
0.77-0.73      104      101       30             3.4     38016.54     2.61    0.179    0.221     0.236
------------------------------------------------------------------------------------------------------
 inf-0.73     2674     2655      205            13.0    161729.07     8.90    0.103    0.135     0.062
 inf-0.80     2503     2487      162            15.4    170696.53     9.34    0.101    0.131     0.060
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      418       26       25   96.2     16.7    387142.49    86.02    0.058    0.008
1.69-1.27      488       25       25  100.0     19.5    215167.20    55.07    0.097    0.015
1.26-1.07      470       25       25  100.0     18.8    152570.26    43.27    0.134    0.018
1.07-0.96      383       25       25  100.0     15.3    116343.54    29.74    0.148    0.026
0.96-0.89      305       25       25  100.0     12.2     56933.98    15.26    0.205    0.052
0.89-0.83      298       25       25  100.0     11.9     68198.87    13.11    0.134    0.041
0.82-0.77      192       25       25  100.0      7.7     24834.09     5.57    0.249    0.110
0.77-0.73      101       34       30   88.2      3.4     38016.54     5.39    0.179    0.125
--------------------------------------------------------------------------------------------
 inf-0.73     2655      210      205   97.6     13.0    161729.07    39.45    0.103    0.023
 inf-0.80     2487      163      162   99.4     15.4    170696.53    41.76    0.101    0.019
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:37:19 2017)
ID: 2156; threads 26; handles 891; mem 411672.00 (811488.00)kB; time: 2d 22h 2m 2s

MEMORY INFO: Memory PF:982.0, Ph:990.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:403.9,peak PF: 507.8, WS: 225.6, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:37:19 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000024    0.000024    0.000010 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000025    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000023    0.000009 )
      3.86872 (    0.00054 )     3.86925 (    0.00057 )    12.88557 (    0.00200 )
     89.93104 (    0.01228 )    89.70881 (    0.01200 )    89.99474 (    0.01167 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:37:20 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000024    0.000024    0.000010 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000025    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033681   -0.000025    0.000011   (  0.000009    0.000006    0.000002 )
      -0.000025    0.033636    0.000006   (  0.000006    0.000009    0.000002 )
       0.000011    0.000006    0.003040   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.886(2)        
      89.931(12) 89.709(12) 89.995(12) 
      V = 192.88(5) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8564(19)       
      90.0       90.0       90.0        
      V = 192.30(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_51.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.rpb
PROFFITPEAK info: 308 peaks in the peak location table
UB fit with 90 obs out of 124 (total:124,skipped:0) (72.58%)
   UB - matrix:
       0.095538    0.057363   -0.043933   (  0.000195    0.000148    0.000066 )
      -0.066802   -0.138595   -0.029737   (  0.000194    0.000147    0.000066 )
      -0.140441    0.104892   -0.015144   (  0.000243    0.000185    0.000083 )
   M - matrix:
       0.033314    0.000008   -0.000084   (  0.000082    0.000050    0.000018 )
       0.000008    0.033501    0.000013   (  0.000050    0.000059    0.000016 )
      -0.000084    0.000013    0.003044   (  0.000018    0.000016    0.000007 )
    unit cell:
       3.886(5)  3.875(4) 12.857(14)       
      90.07(9)  89.52(9)  90.01(9)   
      V = 193.6(4) 
UB fit with 90 obs out of 124 (total:124,skipped:0) (72.58%)
   UB - matrix:
       0.095538    0.057363   -0.043933   (  0.000195    0.000148    0.000066 )
      -0.066802   -0.138595   -0.029737   (  0.000194    0.000147    0.000066 )
      -0.140441    0.104892   -0.015144   (  0.000243    0.000185    0.000083 )
   M - matrix:
       0.033314    0.000008   -0.000084   (  0.000082    0.000050    0.000018 )
       0.000008    0.033501    0.000013   (  0.000050    0.000059    0.000016 )
      -0.000084    0.000013    0.003044   (  0.000018    0.000016    0.000007 )
    unit cell:
       3.886(5)  3.875(4) 12.857(14)       
      90.07(9)  89.52(9)  90.01(9)   
      V = 193.6(4) 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
OTKP changes: 52 1 1 1 
   UB - matrix:
       0.095310    0.058217   -0.043908   (  0.000181    0.000133    0.000062 )
      -0.067507   -0.138214   -0.029797   (  0.000194    0.000142    0.000067 )
      -0.140489    0.105636   -0.014976   (  0.000214    0.000156    0.000073 )
   M - matrix:
       0.033378    0.000038   -0.000069   (  0.000074    0.000046    0.000016 )
       0.000038    0.033651   -0.000020   (  0.000046    0.000054    0.000015 )
      -0.000069   -0.000020    0.003040   (  0.000016    0.000015    0.000007 )
UB fit with 112 obs out of 124 (total:124,skipped:0) (90.32%)
    unit cell:
       3.882(4)  3.867(4) 12.865(13)       
      89.89(8)  89.60(9)  90.07(8)   
      V = 193.1(3) 
UB fit with 112 obs out of 124 (total:124,skipped:0) (90.32%)
   UB - matrix:
       0.095201    0.058320   -0.043919   (  0.000184    0.000133    0.000064 )
      -0.067636   -0.138092   -0.029793   (  0.000204    0.000147    0.000071 )
      -0.140580    0.105738   -0.014959   (  0.000221    0.000160    0.000077 )
   M - matrix:
       0.033401    0.000028   -0.000063   (  0.000076    0.000047    0.000017 )
       0.000028    0.033651   -0.000029   (  0.000047    0.000055    0.000015 )
      -0.000063   -0.000029    0.003040   (  0.000017    0.000015    0.000007 )
    unit cell:
       3.881(4)  3.867(4) 12.864(14)       
      89.84(9)  89.64(9)  90.05(9)   
      V = 193.0(4) 
OTKP changes: 57 1 1 1 
OTKP changes: 57 1 1 1 
OTKP changes: 57 1 1 1 
   UB - matrix:
       0.095153    0.058432   -0.043899   (  0.000178    0.000132    0.000061 )
      -0.067655   -0.137947   -0.029774   (  0.000201    0.000149    0.000070 )
      -0.140557    0.105866   -0.014930   (  0.000224    0.000166    0.000077 )
   M - matrix:
       0.033388    0.000013   -0.000064   (  0.000076    0.000047    0.000017 )
       0.000013    0.033651   -0.000038   (  0.000047    0.000056    0.000015 )
      -0.000064   -0.000038    0.003037   (  0.000017    0.000015    0.000007 )
UB fit with 110 obs out of 124 (total:124,skipped:0) (88.71%)
    unit cell:
       3.882(4)  3.867(4) 12.872(14)       
      89.78(9)  89.63(9)  90.02(9)   
      V = 193.2(4) 
124 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"
Run 6 Omega scan: (-62.000 - 13.000,75 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 548 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095153    0.058432   -0.043899   (  0.000178    0.000132    0.000061 )
      -0.067655   -0.137947   -0.029774   (  0.000201    0.000149    0.000070 )
      -0.140557    0.105866   -0.014930   (  0.000224    0.000166    0.000077 )
   M - matrix:
       0.033388    0.000013   -0.000064   (  0.000076    0.000047    0.000017 )
       0.000013    0.033651   -0.000038   (  0.000047    0.000056    0.000015 )
      -0.000064   -0.000038    0.003037   (  0.000017    0.000015    0.000007 )
UB fit with 110 obs out of 124 (total:124,skipped:0) (88.71%)
    unit cell:
       3.882(4)  3.867(4) 12.872(14)       
      89.78(9)  89.63(9)  90.02(9)   
      V = 193.2(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095153    0.058432   -0.043899   (  0.000178    0.000132    0.000061 )
      -0.067655   -0.137947   -0.029774   (  0.000201    0.000149    0.000070 )
      -0.140557    0.105866   -0.014930   (  0.000224    0.000166    0.000077 )
   M - matrix:
       0.033388    0.000013   -0.000064   (  0.000076    0.000047    0.000017 )
       0.000013    0.033651   -0.000038   (  0.000047    0.000056    0.000015 )
      -0.000064   -0.000038    0.003037   (  0.000017    0.000015    0.000007 )
UB fit with 110 obs out of 124 (total:124,skipped:0) (88.71%)
    unit cell:
       3.882(4)  3.867(4) 12.872(14)       
      89.78(9)  89.63(9)  90.02(9)   
      V = 193.2(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.rpb
59 of 197 peaks identified as outliers and rejected
138 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
138 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6.tabbin file
138 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        14    |    1.305 ( 0.353)   |    0.736 ( 0.083)   |    3.228 ( 0.773)   |
  2.47- 1.91  |        14    |    1.451 ( 0.469)   |    0.739 ( 0.104)   |    3.350 ( 0.769)   |
  1.91- 1.71  |        14    |    1.724 ( 0.604)   |    0.775 ( 0.119)   |    3.374 ( 1.056)   |
  1.71- 1.52  |        14    |    1.776 ( 0.565)   |    0.767 ( 0.101)   |    3.500 ( 0.572)   |
  1.52- 1.33  |        14    |    1.647 ( 0.464)   |    0.746 ( 0.135)   |    2.838 ( 0.758)   |
  1.33- 1.20  |        14    |    1.739 ( 0.615)   |    0.750 ( 0.112)   |    2.819 ( 1.067)   |
  1.20- 1.07  |        14    |    1.557 ( 0.463)   |    0.729 ( 0.110)   |    2.878 ( 1.095)   |
  1.06- 0.97  |        14    |    1.673 ( 0.485)   |    0.775 ( 0.087)   |    3.111 ( 1.054)   |
  0.96- 0.87  |        14    |    1.420 ( 0.384)   |    0.736 ( 0.170)   |    2.928 ( 1.089)   |
  0.86- 0.74  |        12    |    1.566 ( 0.332)   |    0.745 ( 0.151)   |    2.667 ( 1.086)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       138    |    1.586 ( 0.507)   |    0.750 ( 0.121)   |    3.075 ( 0.984)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
UB fit with 129 obs out of 138 (total:138,skipped:0) (93.48%)
   UB - matrix:
       0.094787    0.057549   -0.044018   (  0.000078    0.000055    0.000026 )
      -0.068069   -0.138763   -0.029722   (  0.000089    0.000063    0.000029 )
      -0.141132    0.105418   -0.014976   (  0.000088    0.000063    0.000029 )
   M - matrix:
       0.033536    0.000023   -0.000036   (  0.000031    0.000020    0.000007 )
       0.000023    0.033680    0.000012   (  0.000020    0.000023    0.000006 )
      -0.000036    0.000012    0.003045   (  0.000007    0.000006    0.000003 )
    unit cell:
       3.8732(17)  3.8650(17) 12.853(6)       
      90.07(4)    89.80(4)    90.04(4)  
      V = 192.41(15) 
OTKP changes: 135 1 1 1 
OTKP changes: 135 1 1 1 
OTKP changes: 135 1 1 1 
   No constraint
   UB - matrix:
       0.094848    0.057495   -0.044013   (  0.000066    0.000046    0.000022 )
      -0.068051   -0.138826   -0.029718   (  0.000081    0.000056    0.000026 )
      -0.141227    0.105358   -0.014988   (  0.000083    0.000058    0.000027 )
   M - matrix:
       0.033572    0.000021   -0.000035   (  0.000029    0.000018    0.000006 )
       0.000021    0.033679    0.000016   (  0.000018    0.000020    0.000006 )
      -0.000035    0.000016    0.003045   (  0.000006    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.094848    0.057495   -0.044013   (  0.000066    0.000046    0.000022 )
      -0.068051   -0.138826   -0.029718   (  0.000081    0.000056    0.000026 )
      -0.141227    0.105358   -0.014988   (  0.000083    0.000058    0.000027 )
   M - matrix:
       0.033640    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033640    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
UB fit with 135 obs out of 138 (total:138,skipped:0) (97.83%)
    unit cell:
       3.8712(16)  3.8650(15) 12.854(5)       
      90.09(3)    89.80(3)    90.04(3)  
      V = 192.33(13) 
    unit cell:
       3.8702(3)  3.8702(3) 12.840(3)       
      90.0       90.0       90.0      
      V = 192.33(5) 

*** 3D peak analysis started - run 6 (2nd cycle) ***
Run 6 Omega scan: (-62.000 - 13.000,75 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 550 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094848    0.057495   -0.044013   (  0.000066    0.000046    0.000022 )
      -0.068051   -0.138826   -0.029718   (  0.000081    0.000056    0.000026 )
      -0.141227    0.105358   -0.014988   (  0.000083    0.000058    0.000027 )
   M - matrix:
       0.033572    0.000021   -0.000035   (  0.000029    0.000018    0.000006 )
       0.000021    0.033679    0.000016   (  0.000018    0.000020    0.000006 )
      -0.000035    0.000016    0.003045   (  0.000006    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.094848    0.057495   -0.044013   (  0.000066    0.000046    0.000022 )
      -0.068051   -0.138826   -0.029718   (  0.000081    0.000056    0.000026 )
      -0.141227    0.105358   -0.014988   (  0.000083    0.000058    0.000027 )
   M - matrix:
       0.033640    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033640    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
UB fit with 135 obs out of 138 (total:138,skipped:0) (97.83%)
    unit cell:
       3.8712(16)  3.8650(15) 12.854(5)       
      90.09(3)    89.80(3)    90.04(3)  
      V = 192.33(13) 
    unit cell:
       3.8702(3)  3.8702(3) 12.840(3)       
      90.0       90.0       90.0      
      V = 192.33(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094848    0.057495   -0.044013   (  0.000066    0.000046    0.000022 )
      -0.068051   -0.138826   -0.029718   (  0.000081    0.000056    0.000026 )
      -0.141227    0.105358   -0.014988   (  0.000083    0.000058    0.000027 )
   M - matrix:
       0.033572    0.000021   -0.000035   (  0.000029    0.000018    0.000006 )
       0.000021    0.033679    0.000016   (  0.000018    0.000020    0.000006 )
      -0.000035    0.000016    0.003045   (  0.000006    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.094848    0.057495   -0.044013   (  0.000066    0.000046    0.000022 )
      -0.068051   -0.138826   -0.029718   (  0.000081    0.000056    0.000026 )
      -0.141227    0.105358   -0.014988   (  0.000083    0.000058    0.000027 )
   M - matrix:
       0.033640    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033640    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
UB fit with 135 obs out of 138 (total:138,skipped:0) (97.83%)
    unit cell:
       3.8712(16)  3.8650(15) 12.854(5)       
      90.09(3)    89.80(3)    90.04(3)  
      V = 192.33(13) 
    unit cell:
       3.8702(3)  3.8702(3) 12.840(3)       
      90.0       90.0       90.0      
      V = 192.33(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.rpb
67 of 199 peaks identified as outliers and rejected
132 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
132 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6.tabbin file
132 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        13    |    1.288 ( 0.348)   |    0.725 ( 0.085)   |    3.411 ( 0.827)   |
  2.47- 1.93  |        13    |    1.525 ( 0.437)   |    0.749 ( 0.087)   |    3.663 ( 0.711)   |
  1.91- 1.71  |        13    |    1.697 ( 0.632)   |    0.773 ( 0.119)   |    3.007 ( 0.926)   |
  1.68- 1.60  |        13    |    1.787 ( 0.613)   |    0.738 ( 0.114)   |    3.663 ( 0.658)   |
  1.60- 1.34  |        13    |    1.645 ( 0.463)   |    0.805 ( 0.123)   |    2.873 ( 0.972)   |
  1.33- 1.20  |        13    |    1.691 ( 0.630)   |    0.750 ( 0.124)   |    3.030 ( 0.971)   |
  1.20- 1.07  |        13    |    1.532 ( 0.493)   |    0.749 ( 0.095)   |    2.975 ( 1.128)   |
  1.06- 1.00  |        13    |    1.653 ( 0.449)   |    0.731 ( 0.115)   |    3.138 ( 1.249)   |
  0.99- 0.90  |        13    |    1.478 ( 0.568)   |    0.710 ( 0.146)   |    2.748 ( 0.906)   |
  0.89- 0.74  |        15    |    1.450 ( 0.376)   |    0.689 ( 0.113)   |    2.918 ( 0.952)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       132    |    1.573 ( 0.528)   |    0.741 ( 0.118)   |    3.139 ( 0.994)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-13.1  |        95    |    1.270 ( 0.412)   |    0.823 ( 0.095)   |    3.533 ( 0.871)   |
 13.1-18.4  |        95    |    1.415 ( 0.555)   |    0.810 ( 0.102)   |    3.331 ( 0.997)   |
 18.4-23.1  |        95    |    1.371 ( 0.549)   |    0.776 ( 0.107)   |    3.096 ( 0.931)   |
 23.1-25.9  |        95    |    1.369 ( 0.504)   |    0.725 ( 0.104)   |    3.106 ( 1.070)   |
 25.9-29.1  |        95    |    1.368 ( 0.497)   |    0.700 ( 0.102)   |    3.137 ( 1.060)   |
 29.2-32.2  |        95    |    1.466 ( 0.545)   |    0.687 ( 0.101)   |    2.912 ( 1.006)   |
 32.2-35.0  |        95    |    1.332 ( 0.579)   |    0.637 ( 0.112)   |    2.966 ( 1.106)   |
 35.0-38.0  |        95    |    1.411 ( 0.532)   |    0.657 ( 0.125)   |    2.753 ( 1.115)   |
 38.0-41.9  |        95    |    1.462 ( 0.555)   |    0.611 ( 0.098)   |    2.936 ( 1.067)   |
 41.9-50.7  |        91    |    1.360 ( 0.503)   |    0.566 ( 0.114)   |    2.548 ( 0.955)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-50.7  |       946    |    1.382 ( 0.528)   |    0.700 ( 0.133)   |    3.034 ( 1.054)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0029 b=0.94
 e2 dimension: a=-0.0120 b=1.38
 e3 dimension: a=-0.0057 b=1.23

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3404 lp-corr:      2837
Maximum peak integral for reflections I/sig<=    100 - raw:    398101 lp-corr:    133982
Maximum peak integral for reflections I/sig<=  10000 - raw:   1275377 lp-corr:    391789
PROFFITPEAK - Finished at Mon May 08 20:37:34 2017
PROFFITMAIN - Started at Mon May 08 20:37:34 2017
OTKP changes: 943 2 6 4 
OTKP changes: 943 2 6 4 
OTKP changes: 943 2 6 4 
   No constraint
   UB - matrix:
       0.095126    0.057494   -0.043779   (  0.000023    0.000023    0.000009 )
      -0.067542   -0.138682   -0.029729   (  0.000024    0.000024    0.000009 )
      -0.141464    0.105027   -0.015269   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033623   -0.000021    0.000003   (  0.000008    0.000006    0.000002 )
      -0.000021    0.033569    0.000002   (  0.000006    0.000009    0.000002 )
       0.000003    0.000002    0.003034   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095126    0.057494   -0.043779   (  0.000023    0.000023    0.000009 )
      -0.067542   -0.138682   -0.029729   (  0.000024    0.000024    0.000009 )
      -0.141464    0.105027   -0.015269   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033586    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033586    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003037   (  0.000000    0.000000    0.000001 )
UB fit with 945 obs out of 946 (total:946,skipped:0) (99.89%)
    unit cell:
       3.8682(5)  3.8713(5) 12.8781(19)       
      90.012(12) 90.019(12) 89.963(11)  
      V = 192.85(5) 
    unit cell:
       3.87074(14)  3.87074(14) 12.8718(13)       
      90.0         90.0         90.0        
      V = 192.85(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed

*** 3D integration started - run 6 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
   UB - matrix:
       0.094743    0.057344   -0.044017   (  0.000073    0.000051    0.000024 )
      -0.068063   -0.138870   -0.029720   (  0.000079    0.000055    0.000026 )
      -0.141333    0.105280   -0.015004   (  0.000069    0.000048    0.000023 )
   M - matrix:
       0.033584    0.000005   -0.000027   (  0.000026    0.000017    0.000006 )
       0.000005    0.033657    0.000023   (  0.000017    0.000019    0.000005 )
      -0.000027    0.000023    0.003046   (  0.000006    0.000005    0.000003 )
    unit cell:
       3.8705(14)  3.8663(14) 12.852(5)       
      90.13(3)    89.85(3)    90.01(3)  
      V = 192.32(13) 
OTKP changes: 132 1 1 1 
OTKP changes: 132 1 1 1 
OTKP changes: 132 1 1 1 
OTKP changes: 132 1 1 1 
OTKP changes: 132 1 1 1 
OTKP changes: 132 1 1 1 
Run 6 Omega scan: (-62.000 - 13.000,75 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 609 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094743    0.057344   -0.044017   (  0.000073    0.000051    0.000024 )
      -0.068063   -0.138870   -0.029720   (  0.000079    0.000055    0.000026 )
      -0.141333    0.105280   -0.015004   (  0.000069    0.000048    0.000023 )
   M - matrix:
       0.033584    0.000005   -0.000027   (  0.000026    0.000017    0.000006 )
       0.000005    0.033657    0.000023   (  0.000017    0.000019    0.000005 )
      -0.000027    0.000023    0.003046   (  0.000006    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.094743    0.057344   -0.044017   (  0.000073    0.000051    0.000024 )
      -0.068063   -0.138870   -0.029720   (  0.000079    0.000055    0.000026 )
      -0.141333    0.105280   -0.015004   (  0.000069    0.000048    0.000023 )
   M - matrix:
       0.033633    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033633    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003050   (  0.000000    0.000000    0.000001 )
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
    unit cell:
       3.8705(14)  3.8663(14) 12.852(5)       
      90.13(3)    89.85(3)    90.01(3)  
      V = 192.32(13) 
    unit cell:
       3.8691(3)  3.8691(3) 12.847(2)       
      90.0       90.0       90.0      
      V = 192.32(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094728    0.057331   -0.043972   (  0.000072    0.000050    0.000024 )
      -0.068004   -0.138755   -0.029700   (  0.000081    0.000056    0.000027 )
      -0.141175    0.105220   -0.014989   (  0.000068    0.000047    0.000022 )
   M - matrix:
       0.033528    0.000012   -0.000030   (  0.000026    0.000017    0.000006 )
       0.000012    0.033611    0.000023   (  0.000017    0.000019    0.000005 )
      -0.000030    0.000023    0.003040   (  0.000006    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.094728    0.057331   -0.043972   (  0.000072    0.000050    0.000024 )
      -0.068004   -0.138755   -0.029700   (  0.000081    0.000056    0.000027 )
      -0.141175    0.105220   -0.014989   (  0.000068    0.000047    0.000022 )
   M - matrix:
       0.033591    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033591    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003046   (  0.000000    0.000000    0.000001 )
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
    unit cell:
       3.8737(14)  3.8689(15) 12.864(5)       
      90.13(3)    89.83(3)    90.02(3)  
      V = 192.79(13) 
    unit cell:
       3.8721(3)  3.8721(3) 12.859(2)       
      90.0       90.0       90.0      
      V = 192.79(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 6) *******
   No constraint
   UB - matrix:
       0.094728    0.057331   -0.043972   (  0.000072    0.000050    0.000024 )
      -0.068004   -0.138755   -0.029700   (  0.000081    0.000056    0.000027 )
      -0.141175    0.105220   -0.014989   (  0.000068    0.000047    0.000022 )
   M - matrix:
       0.033528    0.000012   -0.000030   (  0.000026    0.000017    0.000006 )
       0.000012    0.033611    0.000023   (  0.000017    0.000019    0.000005 )
      -0.000030    0.000023    0.003040   (  0.000006    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.094728    0.057331   -0.043972   (  0.000072    0.000050    0.000024 )
      -0.068004   -0.138755   -0.029700   (  0.000081    0.000056    0.000027 )
      -0.141175    0.105220   -0.014989   (  0.000068    0.000047    0.000022 )
   M - matrix:
       0.033591    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033591    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003046   (  0.000000    0.000000    0.000001 )
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
    unit cell:
       3.8737(14)  3.8689(15) 12.864(5)       
      90.13(3)    89.83(3)    90.02(3)  
      V = 192.79(13) 
    unit cell:
       3.8721(3)  3.8721(3) 12.859(2)       
      90.0       90.0       90.0      
      V = 192.79(4) 
*** End best per run unit cell (run 6) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095179    0.057545   -0.043810   (  0.000024    0.000024    0.000009 )
      -0.067606   -0.138832   -0.029777   (  0.000025    0.000025    0.000010 )
      -0.141606    0.105118   -0.015278   (  0.000024    0.000024    0.000010 )
   M - matrix:
       0.033682   -0.000022    0.000007   (  0.000009    0.000006    0.000002 )
      -0.000022    0.033635    0.000007   (  0.000006    0.000009    0.000002 )
       0.000007    0.000007    0.003039   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095179    0.057545   -0.043810   (  0.000024    0.000024    0.000009 )
      -0.067606   -0.138832   -0.029777   (  0.000025    0.000025    0.000010 )
      -0.141606    0.105118   -0.015278   (  0.000024    0.000024    0.000010 )
   M - matrix:
       0.033639    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033639    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 945 obs out of 946 (total:946,skipped:0) (99.89%)
    unit cell:
       3.8648(5)  3.8675(6) 12.866(2)        
      90.040(12) 90.038(12) 89.962(12) 
      V = 192.31(5) 
    unit cell:
       3.8676(2)  3.8676(2) 12.8563(18)       
      90.0       90.0       90.0        
      V = 192.31(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
2814 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:37:39 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 13.000,75 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=460.3886 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      192     486     690     864     978    1345    1861    2355    2666    2789    2813
Percent      6.8    17.3    24.5    30.7    34.8    47.8    66.2    83.7    94.8    99.1   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2810     99.86 (completely separated)
 10- 20            4      0.14
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2814    100.00%
Overall                   0.16% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    462152           281       1076896.27          73.07     100.00
    460225-    209689           281        306615.68          36.57     100.00
    209047-    111623           281        146684.37          23.78     100.00
    111553-     65198           281         86699.93          16.11     100.00
     64940-     37922           281         50525.03          10.65     100.00
     37859-     22123           281         29854.18           7.66      98.22
     22120-     11385           281         16514.20           4.62      67.62
     11376-      5355           281          7989.10           2.41      25.62
      5353-      1187           281          3186.52           1.01       2.14
      1166-    -10333           284         -1396.99          -0.33       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2813        172171.52          17.54      69.29
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           281        556868.01          48.46       86.12
      1.87-      1.60           281        222164.88          26.05       83.27
      1.60-      1.34           281        271880.85          23.96       86.12
      1.34-      1.20           281        118199.66          15.34       69.40
      1.20-      1.10           281        194662.80          21.97       84.34
      1.10-      1.02           281        124311.30          14.73       85.05
      1.02-      0.93           281         75516.94           8.43       60.14
      0.93-      0.87           281         60264.69           7.02       52.67
      0.87-      0.82           281         67404.06           6.11       50.53
      0.82-      0.73           284         31939.19           3.46       35.56
------------------------------------------------------------------------------------
      6.42-      0.73          2813        172171.52          17.54       69.29
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:37:39 2017
Sorting 2813 observations
119 unique observations with >     7.00 F2/sig(F2)
2813 observations in 6 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1      73     517
Total number of frames 517
Maximum number of 119 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2813 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      14     107
Total number of frames 107
Number of detector regions 16
Observations within the detector region: min=78 (region #14), max=286 (region #4), average=175.8
1556 observations >     7.00 F2/sig(F2)
1556 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      14     107
Total number of frames 107
Observations within the detector region: min=42 (region #14), max=159 (region #9), average=97.3
Removing 'redundancy=1' reflections
Average redundancy: 11.3 (Out of 1556 removed 14 = 1542, unique = 136)
1542 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      14     107
Total number of frames 107
Observations within the detector region: min=42 (region #14), max=158 (region #5), average=96.4
136 unique data precomputed (should be 136)
136 unique data with 1542 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 11.3 (Out of 1542 removed 0 = 1542, unique = 136)
136 unique data precomputed (should be 136)
136 unique data with 1542 observations
RMS deviation of equivalent data = 0.26227
Rint = 0.15767
8 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14781,  wR=   0.24048
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14946,  wR=   0.23902,  Acormin=0.829,  Acormax=1.201, Acor_av=0.946
 F test:    Probability=0.000, F=     0.975
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13878,  wR=   0.22983,  Acormin=0.707,  Acormax=1.321, Acor_av=0.961
 F test:    Probability=0.988, F=     1.128
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13595,  wR=   0.21971,  Acormin=0.522,  Acormax=1.576, Acor_av=0.824
 F test:    Probability=0.753, F=     1.037
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12704,  wR=   0.21133,  Acormin=0.533,  Acormax=1.608, Acor_av=0.836
 F test:    Probability=0.999, F=     1.186
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12848,  wR=   0.21313,  Acormin=0.496,  Acormax=1.535, Acor_av=0.786
 F test:    Probability=0.000, F=     0.973
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.13646,  wR=   0.20925,  Acormin=0.391,  Acormax=1.852, Acor_av=0.742
 F test:    Probability=0.000, F=     0.860
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.12651,  wR=   0.20023,  Acormin=0.375,  Acormax=1.865, Acor_av=0.761
 F test:    Probability=0.000, F=     0.999
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.12958,  wR=   0.20070,  Acormin=0.357,  Acormax=1.817, Acor_av=0.713
 F test:    Probability=0.000, F=     0.947
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.13457,  wR=   0.20884,  Acormin=0.168,  Acormax=1.560, Acor_av=0.508
 F test:    Probability=0.000, F=     0.871
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.11351,  wR=   0.18769,  Acormin=0.306,  Acormax=1.982, Acor_av=0.685
 F test:    Probability=1.000, F=     1.228
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.12153,  wR=   0.19386,  Acormin=0.248,  Acormax=1.864, Acor_av=0.628
 F test:    Probability=0.891, F=     1.069
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09852,  wR=   0.17460,  Acormin=0.198,  Acormax=0.724, Acor_av=0.356
 F test:    Probability=1.000, F=     1.618
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09727,  wR=   0.17099,  Acormin=0.197,  Acormax=0.736, Acor_av=0.365
 F test:    Probability=1.000, F=     1.647
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.09428,  wR=   0.16523,  Acormin=0.053,  Acormax=0.903, Acor_av=0.380
 F test:    Probability=1.000, F=     1.733

Final absorption model (ne=4, no=1):
   Rint=   0.12704, Acormin=0.533, Acormax=1.608, Acor_av=0.836

Combined refinement in use
Rint:    0.16840
There are 107 active scales (one needs to be fixed)
Refinement control: frame scale #38 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00509
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 147 pars with 10878 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.26227
Using Levenberg-Marquardt:    0.00010
New wR=   0.16065
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15767 with corrections    0.10978
Rint for all data:        0.16840 with corrections    0.12187
4 observations identified as outliers and rejected
Cycle 2
wR=   0.14971
Using Levenberg-Marquardt:    0.00001
New wR=   0.14338
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15254 with corrections    0.10357
Rint for all data:        0.16840 with corrections    0.11973
0 observations identified as outliers and rejected
Cycle 3
wR=   0.14338
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.14162
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15254 with corrections    0.10210
Rint for all data:        0.16840 with corrections    0.11833
0 observations identified as outliers and rejected
Cycle 4
wR=   0.14162
Using Levenberg-Marquardt:    0.00100
New wR=   0.14129
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15254 with corrections    0.10253
Rint for all data:        0.16840 with corrections    0.11897
1 observations identified as outliers and rejected
Cycle 5
wR=   0.14305
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.14623
Using Levenberg-Marquardt:    0.10000
New wR=   0.14267
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15293 with corrections    0.10306
Rint for all data:        0.16840 with corrections    0.11865
0 observations identified as outliers and rejected
Final wR=   0.14267
Final frame scales: Min=  0.8696 Max=  1.9591
Final detector scales: Min=  0.8924 Max=  1.0042
Final absorption correction factors: Amin=  0.3650 Amax=  1.6846
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-16522.0703 max=3792392.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=373.5336 max=29172.7344

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/6 frame:2/111
2813 reflections read from tmp file
463 reflections are rejected (445 as outliers, 18 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     24     22     16     11     13     15     31     34     97

Initial Chi^2=   1.89824
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.92286
Current error model SIG(F2)^2 = 262.81*I_RAW +  36.03*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97549
Current error model SIG(F2)^2 = 212.37*I_RAW +  66.39*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99717
Current error model SIG(F2)^2 = 202.59*I_RAW +  70.64*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99961
Current error model SIG(F2)^2 = 201.35*I_RAW +  71.31*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99994
Current error model SIG(F2)^2 = 201.18*I_RAW +  71.41*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99994
Final error model SIG(F2)^2 = 201.18*I_RAW +  71.41*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3792393-    443676           281        959210.89          33.89     100.00
    443654-    194023           281        294886.06          16.83     100.00
    193886-    107897           281        137339.90          11.81     100.00
    107892-     61578           281         84227.88           8.14     100.00
     61113-     37614           281         48333.11           5.96      99.29
     37557-     22670           281         29503.26           4.55      88.26
     22665-     11159           281         16428.09           3.23      48.40
     11140-      5334           281          7990.68           2.02       6.76
      5246-      1088           281          3181.97           1.15       1.07
      1077-    -16522           284         -1526.70          -0.40       0.00
------------------------------------------------------------------------------------
   3792393-    -16522          2813        157787.43           8.71      64.31
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           281        477987.89          22.84       85.41
      1.87-      1.60           281        211944.49          12.58       75.80
      1.60-      1.34           281        251185.54          11.70       82.21
      1.34-      1.20           281        111812.88           7.60       65.48
      1.20-      1.10           281        182490.54          10.77       80.07
      1.10-      1.02           281        118955.13           7.50       76.51
      1.02-      0.93           281         73441.17           4.57       55.16
      0.93-      0.87           281         57544.62           3.88       49.47
      0.87-      0.82           281         62322.74           3.49       42.35
      0.82-      0.73           284         31537.14           2.23       30.99
------------------------------------------------------------------------------------
      6.42-      0.73          2813        157787.43           8.71       64.31
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           281        477987.89          22.84       85.41
      6.42-      1.60           562        344966.19          17.71       80.60
      6.42-      1.34           843        313705.97          15.70       81.14
      6.42-      1.20          1124        263232.70          13.68       77.22
      6.42-      1.10          1405        247084.27          13.10       77.79
      6.42-      1.02          1686        225729.41          12.16       77.58
      6.42-      0.93          1967        203973.95          11.08       74.38
      6.42-      0.87          2248        185670.28          10.18       71.26
      6.42-      0.82          2529        171965.00           9.44       68.05
      6.42-      0.73          2813        157787.43           8.71       64.31
------------------------------------------------------------------------------------
      6.42-      0.73          2813        157787.43           8.71       64.31
 
Scale applied to data: s=0.264 (maximum obs:3792392.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.119; Rsigma      0.065:  data 2813  -> merged 281
With outlier rejection...
Rint      0.107; Rsigma      0.065:  data 2775  -> merged 281
Rejected total: 38, method kkm 27, method Blessing 11

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727508, 6.428152


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    1.87       20       21    15.55    95.24      311
   1.85 -    1.44       21       21    19.33   100.00      406
   1.44 -    1.24       21       21    14.67   100.00      308
   1.23 -    1.14       21       21    14.71   100.00      309
   1.12 -    1.04       21       21    12.81   100.00      269
   1.04 -    0.96       21       21     9.95   100.00      209
   0.96 -    0.92       21       21     9.10   100.00      191
   0.92 -    0.88       21       21     9.43   100.00      198
   0.88 -    0.85       21       21     8.43   100.00      177
   0.84 -    0.80       29       29     7.66   100.00      222
 ---------------------------------------------------------------
  12.86 -    0.80      217      218    11.98    99.54     2600
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:37:40 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864835   3.867512  12.865891  90.0397  90.0379  89.9618 

    2775 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.64


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1386   1393   1371   1390   2075   1856   1862   2775


N (int>3sigma) =      0    896    902    968    790   1383   1183   1184   1780


Mean intensity =    0.0   41.9   41.1   29.8   16.0   37.6   42.7   42.7   41.1


Mean int/sigma =    0.0    9.0    8.8    8.0    5.1    8.6    8.7    8.7    8.6

Lattice type: P chosen          Volume:       192.31

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.868   12.866   89.96   89.96   89.96 

Niggli form:     a.a =    14.937      b.b =    14.958      c.c =   165.531
                 b.c =     0.034      a.c =     0.033      a.b =     0.010 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.053    TETRAGONAL P-lattice R(int) = 0.107 [  2494] Vol =    192.3
Cell:    3.865   3.868  12.866   89.96   89.96   89.96    Volume:       192.31
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.056  ORTHORHOMBIC C-lattice R(int) = 0.107 [  2454] Vol =    384.6
Cell:    5.469   5.466  12.866   90.00   89.95   89.96    Volume:       384.62
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.049  ORTHORHOMBIC P-lattice R(int) = 0.106 [  2434] Vol =    192.3
Cell:    3.865   3.868  12.866   89.96   89.96   89.96    Volume:       192.31
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.021    MONOCLINIC C-lattice R(int) = 0.104 [  2230] Vol =    192.3
Cell:    5.469   5.466  12.866   90.00   90.05   90.04    Volume:       384.62
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.104 [  2230] Vol =    192.3
Cell:    5.469   5.466  12.866   90.00   90.05   89.96    Volume:       384.62
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.036    MONOCLINIC P-lattice R(int) = 0.104 [  2221] Vol =    192.3
Cell:    3.865   3.868  12.866   90.04   90.04   89.96    Volume:       192.31
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.048    MONOCLINIC P-lattice R(int) = 0.104 [  2261] Vol =    192.3
Cell:    3.865  12.866   3.868   89.96   90.04   90.04    Volume:       192.31
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.034    MONOCLINIC P-lattice R(int) = 0.102 [  2214] Vol =    192.3
Cell:    3.868   3.865  12.866   90.04   90.04   89.96    Volume:       192.31
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.097 [  1855] Vol =    192.3
Cell:    3.865   3.868  12.866   89.96   89.96   89.96    Volume:       192.31
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1386   1393   1371   1390   2075   1862   1856   2775


N (int>3sigma) =      0    896    902    968    790   1383   1184   1183   1780


Mean intensity =    0.0   41.9   41.1   29.8   16.0   37.6   42.7   42.7   41.1


Mean int/sigma =    0.0    9.0    8.8    8.0    5.1    8.6    8.7    8.7    8.6


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.100 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        19    30    76    23   442   413   419   284
 N I>3s   12    20     0     0   336   278   260   171
 <I>    52.4  47.6  -0.0   0.2  40.9  48.4  18.7  29.5
 <I/s>   8.5   9.8   0.1   0.3  11.0  11.2   6.0   7.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.107     2429
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.108     2501

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864835   3.867512  12.865891  89.9603  89.9621  89.9618
ZERR    1.00   0.000553   0.000565   0.001966   0.0121   0.0120   0.0117
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3452948-  312385      398      386       28   13.8    781152.11    30.02    0.083    0.099
   309901-  125406      294      287       28   10.3    207733.43    13.67    0.127    0.150
   120655-   75921      361      354       28   12.6    103004.62     9.34    0.134    0.177
    74140-   45408      252      248       28    8.9     56743.96     6.68    0.178    0.222
    43934-   29083      275      271       28    9.7     35464.66     4.37    0.232    0.276
    28933-   16956      284      284       28   10.1     23244.03     4.07    0.276    0.339
    16687-    8510      240      239       28    8.5     12142.25     2.63    0.259    0.336
     8264-    3599      257      255       28    9.1      5656.63     1.60    0.419    0.613
     3125-     803      230      230       28    8.2      1967.56     0.60    0.764    1.252
      766-   -6042      222      221       29    7.6      -368.33    -0.09    0.968    3.698
------------------------------------------------------------------------------------------
  3452948-   -6042     2813     2775      281    9.9    155894.83     8.64    0.107    0.136
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      461      456       28            16.3    392389.87    19.53    0.079    0.101     0.031
1.67-1.28      484      477       28            17.0    187327.91    10.15    0.092    0.099     0.054
1.27-1.12      414      410       28            14.6    157880.77     9.18    0.127    0.166     0.069
1.10-1.02      359      354       28            12.6    116133.76     7.57    0.143    0.187     0.093
1.01-0.93      252      248       28             8.9     75849.83     4.70    0.200    0.212     0.125
0.93-0.88      267      264       28             9.4     48646.68     3.58    0.166    0.226     0.175
0.88-0.84      236      232       28             8.3     69910.06     3.95    0.117    0.113     0.139
0.84-0.78      194      193       28             6.9     30543.20     2.11    0.199    0.242     0.245
0.78-0.76       82       78       28             2.8     30551.45     2.29    0.156    0.142     0.268
0.76-0.73       64       63       29             2.2     36984.55     2.62    0.187    0.231     0.241
------------------------------------------------------------------------------------------------------
 inf-0.73     2813     2775      281             9.9    155894.83     8.64    0.107    0.136     0.065
 inf-0.80     2632     2600      217            12.0    164326.92     9.06    0.106    0.134     0.063
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      456       29       28   96.6     16.3    392389.87    82.75    0.079    0.009
1.67-1.28      477       28       28  100.0     17.0    187327.91    41.83    0.092    0.017
1.27-1.12      410       28       28  100.0     14.6    157880.77    35.36    0.127    0.020
1.10-1.02      354       28       28  100.0     12.6    116133.76    27.27    0.143    0.028
1.01-0.93      248       28       28  100.0      8.9     75849.83    13.98    0.200    0.040
0.93-0.88      264       28       28  100.0      9.4     48646.68    11.18    0.166    0.063
0.88-0.84      232       28       28  100.0      8.3     69910.06    11.04    0.117    0.045
0.84-0.78      193       28       28  100.0      6.9     30543.20     5.54    0.199    0.102
0.78-0.76       78       28       28  100.0      2.8     30551.45     3.90    0.156    0.159
0.76-0.73       63       37       29   78.4      2.2     36984.55     4.41    0.187    0.165
--------------------------------------------------------------------------------------------
 inf-0.73     2775      290      281   96.9      9.9    155894.83    33.32    0.107    0.029
 inf-0.80     2600      218      217   99.5     12.0    164326.92    35.27    0.106    0.023
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095179    0.057545   -0.043810   (  0.000024    0.000024    0.000009 )
      -0.067606   -0.138832   -0.029777   (  0.000025    0.000025    0.000010 )
      -0.141606    0.105118   -0.015278   (  0.000024    0.000024    0.000010 )
   M - matrix:
       0.033682   -0.000022    0.000007   (  0.000009    0.000006    0.000002 )
      -0.000022    0.033635    0.000007   (  0.000006    0.000009    0.000002 )
       0.000007    0.000007    0.003039   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095179    0.057545   -0.043810   (  0.000024    0.000024    0.000009 )
      -0.067606   -0.138832   -0.029777   (  0.000025    0.000025    0.000010 )
      -0.141606    0.105118   -0.015278   (  0.000024    0.000024    0.000010 )
   M - matrix:
       0.033639    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033639    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8648(5)  3.8675(6) 12.866(2)        
      90.040(12) 90.038(12) 89.962(12) 
      V = 192.31(5) 
    unit cell:
       3.8676(2)  3.8676(2) 12.8563(18)       
      90.0       90.0       90.0        
      V = 192.31(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 13.000,75 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-896.5530 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-10332.8691 max=4926350.5000
PROFFIT INFO: sig(Inet): min=460.3886 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      384     972    1380    1728    1956    2690    3722    4710    5332    5578    5626
Percent      6.8    17.3    24.5    30.7    34.8    47.8    66.2    83.7    94.8    99.1   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2810     99.86 (completely separated)
 10- 20            4      0.14
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2814    100.00%
Overall                   0.16% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    462152           281       1076896.27          73.07     100.00
    460225-    209689           281        306615.68          36.57     100.00
    209047-    111623           281        146684.37          23.78     100.00
    111553-     65198           281         86699.93          16.11     100.00
     64940-     37922           281         50525.03          10.65     100.00
     37859-     22123           281         29854.18           7.66      98.22
     22120-     11385           281         16514.20           4.62      67.62
     11376-      5355           281          7989.10           2.41      25.62
      5353-      1187           281          3186.52           1.01       2.14
      1166-    -10333           284         -1396.99          -0.33       0.00
------------------------------------------------------------------------------------
   4926351-    -10333          2813        172171.52          17.54      69.29
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           281        556868.01          48.46       86.12
      1.87-      1.60           281        222164.88          26.05       83.27
      1.60-      1.34           281        271880.85          23.96       86.12
      1.34-      1.20           281        118199.66          15.34       69.40
      1.20-      1.10           281        194662.80          21.97       84.34
      1.10-      1.02           281        124311.30          14.73       85.05
      1.02-      0.93           281         75516.94           8.43       60.14
      0.93-      0.87           281         60264.69           7.02       52.67
      0.87-      0.82           281         67404.06           6.11       50.53
      0.82-      0.73           284         31939.19           3.46       35.56
------------------------------------------------------------------------------------
      6.42-      0.73          2813        172171.52          17.54       69.29
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:37:41 2017
Sorting 2813 observations
89 unique observations with >     7.00 F2/sig(F2)
2813 observations in 6 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1      73     517
Total number of frames 517
Maximum number of 89 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
2813 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      12      90
Total number of frames 90
Number of detector regions 16
Observations within the detector region: min=78 (region #14), max=286 (region #4), average=175.8
1556 observations >     7.00 F2/sig(F2)
1556 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      12      90
Total number of frames 90
Observations within the detector region: min=42 (region #14), max=159 (region #9), average=97.3
Removing 'redundancy=1' reflections
Average redundancy: 14.7 (Out of 1556 removed 9 = 1547, unique = 105)
1547 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      12      90
Total number of frames 90
Observations within the detector region: min=42 (region #14), max=158 (region #5), average=96.7
105 unique data precomputed (should be 105)
105 unique data with 1547 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 14.7 (Out of 1547 removed 0 = 1547, unique = 105)
105 unique data precomputed (should be 105)
105 unique data with 1547 observations
RMS deviation of equivalent data = 0.26513
Rint = 0.15768
9 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.14766,  wR=   0.23671
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.14937,  wR=   0.23545,  Acormin=0.832,  Acormax=1.203, Acor_av=0.945
 F test:    Probability=0.000, F=     0.974
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.13920,  wR=   0.22666,  Acormin=0.713,  Acormax=1.313, Acor_av=0.959
 F test:    Probability=0.983, F=     1.119
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.13651,  wR=   0.21973,  Acormin=0.525,  Acormax=1.586, Acor_av=0.824
 F test:    Probability=0.744, F=     1.035
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.12731,  wR=   0.21123,  Acormin=0.534,  Acormax=1.617, Acor_av=0.836
 F test:    Probability=0.999, F=     1.188
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.12876,  wR=   0.21331,  Acormin=0.496,  Acormax=1.533, Acor_av=0.786
 F test:    Probability=0.000, F=     0.973
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.13661,  wR=   0.20865,  Acormin=0.398,  Acormax=1.860, Acor_av=0.743
 F test:    Probability=0.000, F=     0.862
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.12590,  wR=   0.19968,  Acormin=0.383,  Acormax=1.874, Acor_av=0.761
 F test:    Probability=0.597, F=     1.013
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.12951,  wR=   0.20041,  Acormin=0.363,  Acormax=1.819, Acor_av=0.713
 F test:    Probability=0.000, F=     0.953
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.13459,  wR=   0.20810,  Acormin=0.174,  Acormax=1.576, Acor_av=0.509
 F test:    Probability=0.000, F=     0.875
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.11488,  wR=   0.18832,  Acormin=0.309,  Acormax=1.994, Acor_av=0.686
 F test:    Probability=1.000, F=     1.205
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.12377,  wR=   0.19489,  Acormin=0.248,  Acormax=1.869, Acor_av=0.630
 F test:    Probability=0.744, F=     1.036
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.09847,  wR=   0.17479,  Acormin=0.198,  Acormax=0.717, Acor_av=0.353
 F test:    Probability=1.000, F=     1.628
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.09733,  wR=   0.17073,  Acormin=0.197,  Acormax=0.742, Acor_av=0.363
 F test:    Probability=1.000, F=     1.653
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.09428,  wR=   0.16471,  Acormin=0.063,  Acormax=0.921, Acor_av=0.378
 F test:    Probability=1.000, F=     1.742

Final absorption model (ne=4, no=1):
   Rint=   0.12731, Acormin=0.534, Acormax=1.617, Acor_av=0.836

Combined refinement in use
Rint:    0.16896
There are 90 active scales (one needs to be fixed)
Refinement control: frame scale #48 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00508
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 130 pars with 8515 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.26513
Using Levenberg-Marquardt:    0.00010
New wR=   0.16586
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15768 with corrections    0.11428
Rint for all data:        0.16896 with corrections    0.12649
5 observations identified as outliers and rejected
Cycle 2
wR=   0.15344
Using Levenberg-Marquardt:    0.00001
New wR=   0.14606
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15199 with corrections    0.10366
Rint for all data:        0.16896 with corrections    0.12086
0 observations identified as outliers and rejected
Cycle 3
wR=   0.14606
Using Levenberg-Marquardt:    0.00000
New wR=   0.14383
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15199 with corrections    0.10178
Rint for all data:        0.16896 with corrections    0.11911
0 observations identified as outliers and rejected
Cycle 4
wR=   0.14383
Using Levenberg-Marquardt:    0.00000
New wR=   0.14387
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15199 with corrections    0.10188
Rint for all data:        0.16896 with corrections    0.11924
Final wR=   0.14387
Final frame scales: Min=  0.9158 Max=  1.6743
Final detector scales: Min=  0.9002 Max=  1.0020
Final absorption correction factors: Amin=  0.3994 Amax=  1.5211
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-11407.2598 max=3771746.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=375.2365 max=30599.4395

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/6 frame:2/111
2813 reflections read from tmp file
453 reflections are rejected (443 as outliers, 10 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     14     11     13     10      6     13     13     17     97

Initial Chi^2=   1.93553
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.95409
Current error model SIG(F2)^2 = 255.96*I_RAW +  44.71*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98421
Current error model SIG(F2)^2 = 222.25*I_RAW +  67.90*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99623
Current error model SIG(F2)^2 = 212.55*I_RAW +  74.77*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99896
Current error model SIG(F2)^2 = 209.95*I_RAW +  76.87*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99970
Current error model SIG(F2)^2 = 209.21*I_RAW +  77.49*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99991
Current error model SIG(F2)^2 = 209.00*I_RAW +  77.68*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99991
Final error model SIG(F2)^2 = 209.00*I_RAW +  77.68*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3771746-    438829           281        971371.03          33.28     100.00
    437626-    195331           281        294682.85          16.50     100.00
    194500-    108532           281        137794.73          11.63     100.00
    108510-     61589           281         84535.99           7.95     100.00
     61581-     38103           281         48689.40           5.79      99.64
     37847-     22531           281         29656.85           4.46      85.41
     22527-     11294           281         16524.87           3.15      46.26
     11288-      5228           281          8021.35           1.98       6.05
      5208-      1109           281          3181.26           1.10       0.71
      1106-    -11407           284         -1505.28          -0.39       0.00
------------------------------------------------------------------------------------
   3771746-    -11407          2813        159123.81           8.54      63.74
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           281        484582.20          22.40       85.41
      1.87-      1.60           281        213626.29          12.33       75.80
      1.60-      1.34           281        253365.89          11.47       81.85
      1.34-      1.20           281        111735.96           7.45       65.12
      1.20-      1.10           281        183943.67          10.56       79.72
      1.10-      1.02           281        119313.70           7.35       75.80
      1.02-      0.93           281         74363.01           4.47       54.80
      0.93-      0.87           281         57459.66           3.80       48.75
      0.87-      0.82           281         62307.41           3.42       41.64
      0.82-      0.73           284         31898.64           2.18       28.87
------------------------------------------------------------------------------------
      6.42-      0.73          2813        159123.81           8.54       63.74
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           281        484582.20          22.40       85.41
      6.42-      1.60           562        349104.24          17.37       80.60
      6.42-      1.34           843        317191.46          15.40       81.02
      6.42-      1.20          1124        265827.58          13.41       77.05
      6.42-      1.10          1405        249450.80          12.84       77.58
      6.42-      1.02          1686        227761.28          11.93       77.28
      6.42-      0.93          1967        205847.24          10.86       74.07
      6.42-      0.87          2248        187298.80           9.98       70.91
      6.42-      0.82          2529        173410.86           9.25       67.66
      6.42-      0.73          2813        159123.81           8.54       63.74
------------------------------------------------------------------------------------
      6.42-      0.73          2813        159123.81           8.54       63.74
 
Scale applied to data: s=0.265 (maximum obs:3771746.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.119; Rsigma      0.066:  data 2813  -> merged 205
With outlier rejection...
Rint      0.109; Rsigma      0.066:  data 2788  -> merged 205
Rejected total: 25, method kkm 16, method Blessing 9

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727508, 6.428152


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    2.14       15       16    14.47    93.75      217
   2.08 -    1.60       16       16    23.38   100.00      374
   1.55 -    1.29       16       16    20.06   100.00      321
   1.29 -    1.18       16       16    20.44   100.00      327
   1.17 -    1.07       16       16    16.44   100.00      263
   1.06 -    0.97       16       16    17.44   100.00      279
   0.97 -    0.93       16       16    13.31   100.00      213
   0.93 -    0.88       16       16    12.25   100.00      196
   0.88 -    0.84       16       16    13.31   100.00      213
   0.84 -    0.80       19       19    10.89   100.00      207
 ---------------------------------------------------------------
  12.86 -    0.80      162      163    16.11    99.39     2610
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:37:40 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864835   3.867512  12.865891  90.0397  90.0379  89.9618 

    2775 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.64


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1386   1393   1371   1390   2075   1856   1862   2775


N (int>3sigma) =      0    896    902    968    790   1383   1183   1184   1780


Mean intensity =    0.0   41.9   41.1   29.8   16.0   37.6   42.7   42.7   41.1


Mean int/sigma =    0.0    9.0    8.8    8.0    5.1    8.6    8.7    8.7    8.6

Lattice type: P chosen          Volume:       192.31

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.868   12.866   89.96   89.96   89.96 

Niggli form:     a.a =    14.937      b.b =    14.958      c.c =   165.531
                 b.c =     0.034      a.c =     0.033      a.b =     0.010 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.053    TETRAGONAL P-lattice R(int) = 0.107 [  2494] Vol =    192.3
Cell:    3.865   3.868  12.866   89.96   89.96   89.96    Volume:       192.31
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.056  ORTHORHOMBIC C-lattice R(int) = 0.107 [  2454] Vol =    384.6
Cell:    5.469   5.466  12.866   90.00   89.95   89.96    Volume:       384.62
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.049  ORTHORHOMBIC P-lattice R(int) = 0.106 [  2434] Vol =    192.3
Cell:    3.865   3.868  12.866   89.96   89.96   89.96    Volume:       192.31
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.021    MONOCLINIC C-lattice R(int) = 0.104 [  2230] Vol =    192.3
Cell:    5.469   5.466  12.866   90.00   90.05   90.04    Volume:       384.62
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.104 [  2230] Vol =    192.3
Cell:    5.469   5.466  12.866   90.00   90.05   89.96    Volume:       384.62
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.036    MONOCLINIC P-lattice R(int) = 0.104 [  2221] Vol =    192.3
Cell:    3.865   3.868  12.866   90.04   90.04   89.96    Volume:       192.31
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.048    MONOCLINIC P-lattice R(int) = 0.104 [  2261] Vol =    192.3
Cell:    3.865  12.866   3.868   89.96   90.04   90.04    Volume:       192.31
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.034    MONOCLINIC P-lattice R(int) = 0.102 [  2214] Vol =    192.3
Cell:    3.868   3.865  12.866   90.04   90.04   89.96    Volume:       192.31
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.097 [  1855] Vol =    192.3
Cell:    3.865   3.868  12.866   89.96   89.96   89.96    Volume:       192.31
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1386   1393   1371   1390   2075   1862   1856   2775


N (int>3sigma) =      0    896    902    968    790   1383   1184   1183   1780


Mean intensity =    0.0   41.9   41.1   29.8   16.0   37.6   42.7   42.7   41.1


Mean int/sigma =    0.0    9.0    8.8    8.0    5.1    8.6    8.7    8.7    8.6


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.100 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        19    30    76    23   442   413   419   284
 N I>3s   12    20     0     0   336   278   260   171
 <I>    52.4  47.6  -0.0   0.2  40.9  48.4  18.7  29.5
 <I/s>   8.5   9.8   0.1   0.3  11.0  11.2   6.0   7.0


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.107     2429
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.108     2501

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864835   3.867512  12.865891  89.9603  89.9621  89.9618
ZERR    1.00   0.000553   0.000565   0.001966   0.0121   0.0120   0.0117
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3495713-  297035      412      399       25   16.0    777931.75    28.88    0.083    0.102
   293236-  114589      359      352       25   14.1    184366.67    12.55    0.126    0.167
   112067-   56922      407      402       25   16.1     88489.08     8.25    0.161    0.229
    55611-   29283      386      386       25   15.4     41437.52     5.05    0.223    0.301
    28509-   14180      375      375       25   15.0     22091.60     3.81    0.266    0.355
    13060-    6409      258      258       25   10.3      9550.20     1.99    0.330    0.441
     6093-    2158      271      271       25   10.8      4004.54     1.21    0.539    0.825
     1712-   -4857      345      345       30   11.5       300.77     0.12    0.941    3.597
------------------------------------------------------------------------------------------
  3495713-   -4857     2813     2788      205   13.6    157387.60     8.44    0.109    0.141
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      442      435       25            17.4    373069.64    18.58    0.068    0.084     0.031
1.69-1.27      517      511       25            20.4    211215.36    10.50    0.102    0.122     0.052
1.26-1.07      497      493       25            19.7    152250.37     8.92    0.133    0.191     0.075
1.07-0.96      407      404       25            16.2    113332.15     6.61    0.158    0.191     0.097
0.96-0.89      322      321       25            12.8     56298.47     3.87    0.200    0.272     0.163
0.89-0.83      312      311       25            12.4     64822.32     3.51    0.133    0.151     0.146
0.82-0.77      205      205       25             8.2     25094.07     1.87    0.247    0.279     0.287
0.77-0.73      111      108       30             3.6     40359.55     2.66    0.181    0.219     0.237
------------------------------------------------------------------------------------------------------
 inf-0.73     2813     2788      205            13.6    157387.60     8.44    0.109    0.141     0.066
 inf-0.80     2632     2610      162            16.1    166032.17     8.85    0.107    0.137     0.064
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      435       26       25   96.2     17.4    373069.64    81.91    0.068    0.009
1.69-1.27      511       25       25  100.0     20.4    211215.36    52.74    0.102    0.017
1.26-1.07      493       25       25  100.0     19.7    152250.37    42.32    0.133    0.019
1.07-0.96      404       25       25  100.0     16.2    113332.15    29.10    0.158    0.027
0.96-0.89      321       25       25  100.0     12.8     56298.47    15.11    0.200    0.052
0.89-0.83      311       25       25  100.0     12.4     64822.32    12.53    0.133    0.042
0.82-0.77      205       25       25  100.0      8.2     25094.07     5.68    0.247    0.110
0.77-0.73      108       34       30   88.2      3.6     40359.55     5.66    0.181    0.124
--------------------------------------------------------------------------------------------
 inf-0.73     2788      210      205   97.6     13.6    157387.60    37.92    0.109    0.025
 inf-0.80     2610      163      162   99.4     16.1    166032.17    40.14    0.107    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:39:49 2017)
ID: 2156; threads 26; handles 891; mem 411748.00 (811488.00)kB; time: 2d 22h 4m 32s

MEMORY INFO: Memory PF:979.0, Ph:990.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.0,peak PF: 507.8, WS: 225.7, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:39:49 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000024    0.000024    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000025    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000024    0.000024    0.000010 )
      3.86872 (    0.00055 )     3.86925 (    0.00057 )    12.88557 (    0.00197 )
     89.93104 (    0.01215 )    89.70881 (    0.01198 )    89.99474 (    0.01174 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:39:49 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000024    0.000024    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000025    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000024    0.000024    0.000010 )
   M - matrix:
       0.033682   -0.000022    0.000007   (  0.000009    0.000006    0.000002 )
      -0.000022    0.033635    0.000007   (  0.000006    0.000009    0.000002 )
       0.000007    0.000007    0.003039   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.886(2)        
      89.931(12) 89.709(12) 89.995(12) 
      V = 192.88(5) 
    unit cell:
       3.8676(2)  3.8676(2) 12.8563(18)       
      90.0       90.0       90.0        
      V = 192.31(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_76.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.rpb
PROFFITPEAK info: 382 peaks in the peak location table
UB fit with 113 obs out of 152 (total:152,skipped:0) (74.34%)
   UB - matrix:
       0.095586    0.057400   -0.043897   (  0.000154    0.000138    0.000048 )
      -0.066905   -0.138608   -0.029751   (  0.000197    0.000177    0.000062 )
      -0.140625    0.104918   -0.015183   (  0.000197    0.000177    0.000062 )
   M - matrix:
       0.033388    0.000006   -0.000070   (  0.000068    0.000047    0.000014 )
       0.000006    0.033515    0.000011   (  0.000047    0.000064    0.000014 )
      -0.000070    0.000011    0.003043   (  0.000014    0.000014    0.000006 )
    unit cell:
       3.882(4)  3.874(4) 12.859(12)       
      90.06(8)  89.60(8)  90.01(8)   
      V = 193.4(3) 
UB fit with 113 obs out of 152 (total:152,skipped:0) (74.34%)
   UB - matrix:
       0.095586    0.057400   -0.043897   (  0.000154    0.000138    0.000048 )
      -0.066905   -0.138608   -0.029751   (  0.000197    0.000177    0.000062 )
      -0.140625    0.104918   -0.015183   (  0.000197    0.000177    0.000062 )
   M - matrix:
       0.033388    0.000006   -0.000070   (  0.000068    0.000047    0.000014 )
       0.000006    0.033515    0.000011   (  0.000047    0.000064    0.000014 )
      -0.000070    0.000011    0.003043   (  0.000014    0.000014    0.000006 )
    unit cell:
       3.882(4)  3.874(4) 12.859(12)       
      90.06(8)  89.60(8)  90.01(8)   
      V = 193.4(3) 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
   UB - matrix:
       0.095379    0.058224   -0.043896   (  0.000144    0.000123    0.000047 )
      -0.067471   -0.138165   -0.029770   (  0.000188    0.000161    0.000062 )
      -0.140828    0.105545   -0.015075   (  0.000180    0.000153    0.000059 )
   M - matrix:
       0.033482    0.000012   -0.000055   (  0.000063    0.000043    0.000014 )
       0.000012    0.033619   -0.000034   (  0.000043    0.000057    0.000013 )
      -0.000055   -0.000034    0.003040   (  0.000014    0.000013    0.000006 )
UB fit with 136 obs out of 152 (total:152,skipped:0) (89.47%)
    unit cell:
       3.876(4)  3.868(4) 12.864(11)       
      89.81(7)  89.69(7)  90.02(8)   
      V = 192.9(3) 
UB fit with 136 obs out of 152 (total:152,skipped:0) (89.47%)
   UB - matrix:
       0.095352    0.058343   -0.043895   (  0.000151    0.000125    0.000049 )
      -0.067506   -0.138056   -0.029763   (  0.000192    0.000160    0.000063 )
      -0.140850    0.105624   -0.015061   (  0.000184    0.000153    0.000060 )
   M - matrix:
       0.033488    0.000006   -0.000055   (  0.000065    0.000043    0.000014 )
       0.000006    0.033620   -0.000043   (  0.000043    0.000057    0.000014 )
      -0.000055   -0.000043    0.003039   (  0.000014    0.000014    0.000006 )
    unit cell:
       3.876(4)  3.868(4) 12.866(12)       
      89.76(8)  89.69(7)  90.01(8)   
      V = 192.9(3) 
OTKP changes: 71 1 1 1 
OTKP changes: 71 1 1 1 
OTKP changes: 71 1 1 1 
   UB - matrix:
       0.095274    0.058410   -0.043884   (  0.000149    0.000125    0.000049 )
      -0.067655   -0.137977   -0.029783   (  0.000183    0.000154    0.000060 )
      -0.140835    0.105704   -0.015025   (  0.000187    0.000157    0.000062 )
   M - matrix:
       0.033489    0.000013   -0.000050   (  0.000065    0.000043    0.000014 )
       0.000013    0.033623   -0.000042   (  0.000043    0.000056    0.000013 )
      -0.000050   -0.000042    0.003039   (  0.000014    0.000013    0.000006 )
UB fit with 135 obs out of 152 (total:152,skipped:0) (88.82%)
    unit cell:
       3.876(4)  3.868(4) 12.868(12)       
      89.76(7)  89.72(7)  90.02(8)   
      V = 192.9(3) 
152 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"
Run 6 Omega scan: (-62.000 - 38.000,100 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 696 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095274    0.058410   -0.043884   (  0.000149    0.000125    0.000049 )
      -0.067655   -0.137977   -0.029783   (  0.000183    0.000154    0.000060 )
      -0.140835    0.105704   -0.015025   (  0.000187    0.000157    0.000062 )
   M - matrix:
       0.033489    0.000013   -0.000050   (  0.000065    0.000043    0.000014 )
       0.000013    0.033623   -0.000042   (  0.000043    0.000056    0.000013 )
      -0.000050   -0.000042    0.003039   (  0.000014    0.000013    0.000006 )
UB fit with 135 obs out of 152 (total:152,skipped:0) (88.82%)
    unit cell:
       3.876(4)  3.868(4) 12.868(12)       
      89.76(7)  89.72(7)  90.02(8)   
      V = 192.9(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095274    0.058410   -0.043884   (  0.000149    0.000125    0.000049 )
      -0.067655   -0.137977   -0.029783   (  0.000183    0.000154    0.000060 )
      -0.140835    0.105704   -0.015025   (  0.000187    0.000157    0.000062 )
   M - matrix:
       0.033489    0.000013   -0.000050   (  0.000065    0.000043    0.000014 )
       0.000013    0.033623   -0.000042   (  0.000043    0.000056    0.000013 )
      -0.000050   -0.000042    0.003039   (  0.000014    0.000013    0.000006 )
UB fit with 135 obs out of 152 (total:152,skipped:0) (88.82%)
    unit cell:
       3.876(4)  3.868(4) 12.868(12)       
      89.76(7)  89.72(7)  90.02(8)   
      V = 192.9(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.rpb
93 of 262 peaks identified as outliers and rejected
169 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
169 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6.tabbin file
169 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.461 ( 0.417)   |    0.727 ( 0.083)   |    3.012 ( 0.833)   |
  2.47- 1.91  |        17    |    1.666 ( 0.645)   |    0.754 ( 0.106)   |    3.363 ( 0.685)   |
  1.91- 1.71  |        17    |    2.000 ( 0.774)   |    0.775 ( 0.112)   |    2.938 ( 1.094)   |
  1.68- 1.52  |        17    |    2.089 ( 0.700)   |    0.739 ( 0.096)   |    3.425 ( 0.663)   |
  1.52- 1.34  |        17    |    1.931 ( 0.564)   |    0.701 ( 0.157)   |    2.648 ( 0.988)   |
  1.34- 1.20  |        17    |    2.018 ( 0.693)   |    0.767 ( 0.122)   |    2.591 ( 1.004)   |
  1.20- 1.10  |        17    |    1.865 ( 0.714)   |    0.695 ( 0.138)   |    2.596 ( 0.818)   |
  1.09- 1.02  |        17    |    1.761 ( 0.533)   |    0.754 ( 0.089)   |    3.111 ( 1.135)   |
  1.00- 0.89  |        17    |    1.517 ( 0.568)   |    0.707 ( 0.108)   |    2.562 ( 1.090)   |
  0.87- 0.74  |        16    |    1.589 ( 0.530)   |    0.752 ( 0.154)   |    2.535 ( 0.994)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       169    |    1.791 ( 0.658)   |    0.737 ( 0.122)   |    2.880 ( 0.998)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
UB fit with 163 obs out of 169 (total:169,skipped:0) (96.45%)
   UB - matrix:
       0.094835    0.057631   -0.043981   (  0.000069    0.000054    0.000022 )
      -0.068091   -0.138708   -0.029715   (  0.000081    0.000064    0.000026 )
      -0.141397    0.105359   -0.015033   (  0.000070    0.000055    0.000023 )
   M - matrix:
       0.033623    0.000013   -0.000022   (  0.000026    0.000017    0.000006 )
       0.000013    0.033662    0.000003   (  0.000017    0.000022    0.000006 )
      -0.000022    0.000003    0.003043   (  0.000006    0.000006    0.000003 )
    unit cell:
       3.8682(14)  3.8660(15) 12.858(5)       
      90.02(3)    89.88(3)    90.02(3)  
      V = 192.28(13) 
OTKP changes: 165 1 1 1 
OTKP changes: 165 1 1 1 
   No constraint
   UB - matrix:
       0.094981    0.057552   -0.043997   (  0.000056    0.000045    0.000018 )
      -0.068051   -0.138919   -0.029709   (  0.000070    0.000055    0.000023 )
      -0.141513    0.105356   -0.015047   (  0.000068    0.000054    0.000022 )
   M - matrix:
       0.033678    0.000011   -0.000028   (  0.000024    0.000016    0.000005 )
       0.000011    0.033710    0.000010   (  0.000016    0.000020    0.000005 )
      -0.000028    0.000010    0.003045   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094981    0.057552   -0.043997   (  0.000056    0.000045    0.000018 )
      -0.068051   -0.138919   -0.029709   (  0.000070    0.000055    0.000023 )
      -0.141513    0.105356   -0.015047   (  0.000068    0.000054    0.000022 )
   M - matrix:
       0.033665    0.000000    0.000000   (  0.000009    0.000000    0.000000 )
       0.000000    0.033665    0.000000   (  0.000000    0.000009    0.000000 )
       0.000000    0.000000    0.003058   (  0.000000    0.000000    0.000002 )
UB fit with 164 obs out of 169 (total:169,skipped:0) (97.04%)
    unit cell:
       3.8651(13)  3.8632(13) 12.854(4)       
      90.06(3)    89.84(3)    90.02(3)  
      V = 191.94(11) 
    unit cell:
       3.8675(5)  3.8675(5) 12.832(4)       
      90.0       90.0       90.0      
      V = 191.94(7) 

*** 3D peak analysis started - run 6 (2nd cycle) ***
Run 6 Omega scan: (-62.000 - 38.000,100 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 698 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094981    0.057552   -0.043997   (  0.000056    0.000045    0.000018 )
      -0.068051   -0.138919   -0.029709   (  0.000070    0.000055    0.000023 )
      -0.141513    0.105356   -0.015047   (  0.000068    0.000054    0.000022 )
   M - matrix:
       0.033678    0.000011   -0.000028   (  0.000024    0.000016    0.000005 )
       0.000011    0.033710    0.000010   (  0.000016    0.000020    0.000005 )
      -0.000028    0.000010    0.003045   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094981    0.057552   -0.043997   (  0.000056    0.000045    0.000018 )
      -0.068051   -0.138919   -0.029709   (  0.000070    0.000055    0.000023 )
      -0.141513    0.105356   -0.015047   (  0.000068    0.000054    0.000022 )
   M - matrix:
       0.033665    0.000000    0.000000   (  0.000009    0.000000    0.000000 )
       0.000000    0.033665    0.000000   (  0.000000    0.000009    0.000000 )
       0.000000    0.000000    0.003058   (  0.000000    0.000000    0.000002 )
UB fit with 164 obs out of 169 (total:169,skipped:0) (97.04%)
    unit cell:
       3.8651(13)  3.8632(13) 12.854(4)       
      90.06(3)    89.84(3)    90.02(3)  
      V = 191.94(11) 
    unit cell:
       3.8675(5)  3.8675(5) 12.832(4)       
      90.0       90.0       90.0      
      V = 191.94(7) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094981    0.057552   -0.043997   (  0.000056    0.000045    0.000018 )
      -0.068051   -0.138919   -0.029709   (  0.000070    0.000055    0.000023 )
      -0.141513    0.105356   -0.015047   (  0.000068    0.000054    0.000022 )
   M - matrix:
       0.033678    0.000011   -0.000028   (  0.000024    0.000016    0.000005 )
       0.000011    0.033710    0.000010   (  0.000016    0.000020    0.000005 )
      -0.000028    0.000010    0.003045   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094981    0.057552   -0.043997   (  0.000056    0.000045    0.000018 )
      -0.068051   -0.138919   -0.029709   (  0.000070    0.000055    0.000023 )
      -0.141513    0.105356   -0.015047   (  0.000068    0.000054    0.000022 )
   M - matrix:
       0.033665    0.000000    0.000000   (  0.000009    0.000000    0.000000 )
       0.000000    0.033665    0.000000   (  0.000000    0.000009    0.000000 )
       0.000000    0.000000    0.003058   (  0.000000    0.000000    0.000002 )
UB fit with 164 obs out of 169 (total:169,skipped:0) (97.04%)
    unit cell:
       3.8651(13)  3.8632(13) 12.854(4)       
      90.06(3)    89.84(3)    90.02(3)  
      V = 191.94(11) 
    unit cell:
       3.8675(5)  3.8675(5) 12.832(4)       
      90.0       90.0       90.0      
      V = 191.94(7) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.rpb
92 of 256 peaks identified as outliers and rejected
164 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
164 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6.tabbin file
164 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        16    |    1.453 ( 0.420)   |    0.715 ( 0.083)   |    3.136 ( 0.898)   |
  2.47- 2.07  |        16    |    1.776 ( 0.586)   |    0.761 ( 0.092)   |    3.683 ( 0.685)   |
  1.93- 1.71  |        16    |    2.015 ( 0.811)   |    0.779 ( 0.117)   |    2.856 ( 1.136)   |
  1.71- 1.60  |        16    |    1.969 ( 0.817)   |    0.729 ( 0.143)   |    3.252 ( 1.061)   |
  1.60- 1.43  |        16    |    2.021 ( 0.671)   |    0.773 ( 0.141)   |    2.936 ( 1.083)   |
  1.36- 1.23  |        16    |    2.023 ( 0.748)   |    0.742 ( 0.141)   |    3.191 ( 0.880)   |
  1.23- 1.17  |        16    |    1.971 ( 0.760)   |    0.758 ( 0.129)   |    2.605 ( 1.169)   |
  1.15- 1.04  |        16    |    1.696 ( 0.536)   |    0.738 ( 0.093)   |    2.916 ( 1.195)   |
  1.04- 0.91  |        16    |    1.497 ( 0.603)   |    0.692 ( 0.099)   |    2.797 ( 1.106)   |
  0.91- 0.74  |        20    |    1.429 ( 0.363)   |    0.698 ( 0.117)   |    2.862 ( 0.933)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       164    |    1.776 ( 0.687)   |    0.737 ( 0.121)   |    3.019 ( 1.063)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-13.0  |        98    |    1.344 ( 0.537)   |    0.821 ( 0.096)   |    3.502 ( 0.858)   |
 13.1-18.4  |        98    |    1.465 ( 0.603)   |    0.813 ( 0.101)   |    3.347 ( 1.011)   |
 18.4-23.0  |        98    |    1.407 ( 0.619)   |    0.784 ( 0.112)   |    3.088 ( 0.936)   |
 23.1-25.9  |        98    |    1.360 ( 0.502)   |    0.724 ( 0.102)   |    3.089 ( 1.087)   |
 26.0-29.2  |        98    |    1.417 ( 0.549)   |    0.701 ( 0.101)   |    3.097 ( 1.059)   |
 29.2-32.2  |        98    |    1.529 ( 0.576)   |    0.680 ( 0.099)   |    2.877 ( 1.014)   |
 32.2-35.0  |        98    |    1.386 ( 0.635)   |    0.644 ( 0.116)   |    2.958 ( 1.132)   |
 35.0-38.0  |        98    |    1.417 ( 0.558)   |    0.652 ( 0.118)   |    2.734 ( 1.115)   |
 38.0-41.8  |        98    |    1.521 ( 0.595)   |    0.617 ( 0.098)   |    2.872 ( 1.127)   |
 41.8-50.7  |        96    |    1.382 ( 0.534)   |    0.567 ( 0.114)   |    2.599 ( 0.936)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-50.7  |       978    |    1.423 ( 0.575)   |    0.701 ( 0.133)   |    3.017 ( 1.063)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0014 b=0.98
 e2 dimension: a=-0.0121 b=1.39
 e3 dimension: a=-0.0057 b=1.23

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3796 lp-corr:      4188
Maximum peak integral for reflections I/sig<=    100 - raw:    398443 lp-corr:    134111
Maximum peak integral for reflections I/sig<=  10000 - raw:   1276395 lp-corr:    392510
PROFFITPEAK - Finished at Mon May 08 20:40:06 2017
PROFFITMAIN - Started at Mon May 08 20:40:06 2017
OTKP changes: 976 2 6 4 
OTKP changes: 976 2 6 4 
OTKP changes: 976 2 6 4 
   No constraint
   UB - matrix:
       0.095118    0.057494   -0.043782   (  0.000023    0.000023    0.000009 )
      -0.067543   -0.138667   -0.029723   (  0.000024    0.000024    0.000009 )
      -0.141461    0.105024   -0.015258   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033621   -0.000022    0.000002   (  0.000008    0.000006    0.000002 )
      -0.000022    0.033564    0.000002   (  0.000006    0.000009    0.000002 )
       0.000002    0.000002    0.003033   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095118    0.057494   -0.043782   (  0.000023    0.000023    0.000009 )
      -0.067543   -0.138667   -0.029723   (  0.000024    0.000024    0.000009 )
      -0.141461    0.105024   -0.015258   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033581    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033581    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003037   (  0.000000    0.000000    0.000001 )
UB fit with 977 obs out of 978 (total:978,skipped:0) (99.90%)
    unit cell:
       3.8683(5)  3.8716(5) 12.8791(19)       
      90.011(12) 90.009(11) 89.962(11)  
      V = 192.89(5) 
    unit cell:
       3.87113(14)  3.87113(14) 12.8715(12)       
      90.0         90.0         90.0        
      V = 192.89(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed

*** 3D integration started - run 6 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
   UB - matrix:
       0.094855    0.057347   -0.043970   (  0.000062    0.000048    0.000020 )
      -0.068005   -0.138840   -0.029687   (  0.000074    0.000057    0.000024 )
      -0.141469    0.105317   -0.015031   (  0.000064    0.000049    0.000020 )
   M - matrix:
       0.033635   -0.000018   -0.000026   (  0.000024    0.000016    0.000005 )
      -0.000018    0.033657    0.000017   (  0.000016    0.000020    0.000005 )
      -0.000026    0.000017    0.003041   (  0.000005    0.000005    0.000002 )
    unit cell:
       3.8675(13)  3.8663(14) 12.863(4)       
      90.10(3)    89.86(3)    89.97(3)  
      V = 192.34(11) 
OTKP changes: 164 1 1 1 
OTKP changes: 164 1 1 1 
   No constraint
   UB - matrix:
       0.094976    0.057460   -0.044041   (  0.000059    0.000045    0.000019 )
      -0.068159   -0.139084   -0.029708   (  0.000074    0.000057    0.000024 )
      -0.141677    0.105379   -0.015061   (  0.000062    0.000048    0.000020 )
   M - matrix:
       0.033739    0.000008   -0.000024   (  0.000023    0.000016    0.000005 )
       0.000008    0.033751    0.000014   (  0.000016    0.000020    0.000005 )
      -0.000024    0.000014    0.003049   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094976    0.057460   -0.044041   (  0.000059    0.000045    0.000019 )
      -0.068159   -0.139084   -0.029708   (  0.000074    0.000057    0.000024 )
      -0.141677    0.105379   -0.015061   (  0.000062    0.000048    0.000020 )
   M - matrix:
       0.033722    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033722    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003059   (  0.000000    0.000000    0.000001 )
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
    unit cell:
       3.8616(13)  3.8609(13) 12.846(4)       
      90.08(3)    89.86(3)    90.01(3)  
      V = 191.52(11) 
    unit cell:
       3.8638(3)  3.8638(3) 12.829(2)       
      90.0       90.0       90.0      
      V = 191.52(4) 
Run 6 Omega scan: (-62.000 - 38.000,100 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 747 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094976    0.057460   -0.044041   (  0.000059    0.000045    0.000019 )
      -0.068159   -0.139084   -0.029708   (  0.000074    0.000057    0.000024 )
      -0.141677    0.105379   -0.015061   (  0.000062    0.000048    0.000020 )
   M - matrix:
       0.033739    0.000008   -0.000024   (  0.000023    0.000016    0.000005 )
       0.000008    0.033751    0.000014   (  0.000016    0.000020    0.000005 )
      -0.000024    0.000014    0.003049   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094976    0.057460   -0.044041   (  0.000059    0.000045    0.000019 )
      -0.068159   -0.139084   -0.029708   (  0.000074    0.000057    0.000024 )
      -0.141677    0.105379   -0.015061   (  0.000062    0.000048    0.000020 )
   M - matrix:
       0.033722    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033722    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003059   (  0.000000    0.000000    0.000001 )
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
    unit cell:
       3.8616(13)  3.8609(13) 12.846(4)       
      90.08(3)    89.86(3)    90.01(3)  
      V = 191.52(11) 
    unit cell:
       3.8638(3)  3.8638(3) 12.829(2)       
      90.0       90.0       90.0      
      V = 191.52(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094976    0.057460   -0.044041   (  0.000059    0.000045    0.000019 )
      -0.068159   -0.139084   -0.029708   (  0.000074    0.000057    0.000024 )
      -0.141677    0.105379   -0.015061   (  0.000062    0.000048    0.000020 )
   M - matrix:
       0.033739    0.000008   -0.000024   (  0.000023    0.000016    0.000005 )
       0.000008    0.033751    0.000014   (  0.000016    0.000020    0.000005 )
      -0.000024    0.000014    0.003049   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094976    0.057460   -0.044041   (  0.000059    0.000045    0.000019 )
      -0.068159   -0.139084   -0.029708   (  0.000074    0.000057    0.000024 )
      -0.141677    0.105379   -0.015061   (  0.000062    0.000048    0.000020 )
   M - matrix:
       0.033722    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033722    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003059   (  0.000000    0.000000    0.000001 )
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
    unit cell:
       3.8616(13)  3.8609(13) 12.846(4)       
      90.08(3)    89.86(3)    90.01(3)  
      V = 191.52(11) 
    unit cell:
       3.8638(3)  3.8638(3) 12.829(2)       
      90.0       90.0       90.0      
      V = 191.52(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 6) *******
   No constraint
   UB - matrix:
       0.094976    0.057460   -0.044041   (  0.000059    0.000045    0.000019 )
      -0.068159   -0.139084   -0.029708   (  0.000074    0.000057    0.000024 )
      -0.141677    0.105379   -0.015061   (  0.000062    0.000048    0.000020 )
   M - matrix:
       0.033739    0.000008   -0.000024   (  0.000023    0.000016    0.000005 )
       0.000008    0.033751    0.000014   (  0.000016    0.000020    0.000005 )
      -0.000024    0.000014    0.003049   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094976    0.057460   -0.044041   (  0.000059    0.000045    0.000019 )
      -0.068159   -0.139084   -0.029708   (  0.000074    0.000057    0.000024 )
      -0.141677    0.105379   -0.015061   (  0.000062    0.000048    0.000020 )
   M - matrix:
       0.033722    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033722    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003059   (  0.000000    0.000000    0.000001 )
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
    unit cell:
       3.8616(13)  3.8609(13) 12.846(4)       
      90.08(3)    89.86(3)    90.01(3)  
      V = 191.52(11) 
    unit cell:
       3.8638(3)  3.8638(3) 12.829(2)       
      90.0       90.0       90.0      
      V = 191.52(4) 
*** End best per run unit cell (run 6) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095213    0.057593   -0.043843   (  0.000024    0.000024    0.000009 )
      -0.067634   -0.138890   -0.029762   (  0.000026    0.000026    0.000010 )
      -0.141640    0.105138   -0.015268   (  0.000024    0.000024    0.000009 )
   M - matrix:
       0.033702   -0.000014    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000014    0.033661    0.000003   (  0.000006    0.000009    0.000002 )
       0.000001    0.000003    0.003041   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095213    0.057593   -0.043843   (  0.000024    0.000024    0.000009 )
      -0.067634   -0.138890   -0.029762   (  0.000026    0.000026    0.000010 )
      -0.141640    0.105138   -0.015268   (  0.000024    0.000024    0.000009 )
   M - matrix:
       0.033660    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033660    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
UB fit with 977 obs out of 978 (total:978,skipped:0) (99.90%)
    unit cell:
       3.8637(5)  3.8660(6) 12.862(2)        
      90.019(12) 90.006(12) 89.975(12) 
      V = 192.13(5) 
    unit cell:
       3.8667(2)  3.8667(2) 12.8502(18)       
      90.0       90.0       90.0        
      V = 192.13(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
2954 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:40:13 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 38.000,100 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1271.9564 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-15263.4785 max=4926350.5000
PROFFIT INFO: sig(Inet): min=478.9345 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      203     517     734     911    1033    1419    1956    2476    2801    2929    2953
Percent      6.9    17.5    24.9    30.8    35.0    48.1    66.2    83.8    94.9    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2950     99.86 (completely separated)
 10- 20            4      0.14
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2954    100.00%
Overall                   0.15% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    452220           295       1064728.86          72.59     100.00
    451530-    208903           295        301585.16          36.39     100.00
    208705-    110900           295        146281.63          23.54     100.00
    110673-     64673           295         85829.97          15.88     100.00
     64637-     38347           295         50220.29          10.74     100.00
     37922-     22120           295         29739.56           7.63      97.97
     22084-     11149           295         16396.60           4.62      67.46
     11062-      5288           295          7868.72           2.36      24.75
      5265-      1188           295          3212.20           0.99       2.03
      1187-    -15263           298         -1518.33          -0.33       0.00
------------------------------------------------------------------------------------
   4926351-    -15263          2953        170259.78          17.42      69.15
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           295        545050.91          47.74       86.10
      1.87-      1.60           295        220591.52          26.16       83.73
      1.60-      1.34           295        271400.51          24.05       86.44
      1.34-      1.21           295        118161.88          15.38       70.17
      1.21-      1.10           295        190857.20          21.51       83.05
      1.10-      1.02           295        123769.76          14.72       84.75
      1.02-      0.93           295         77387.98           8.52       61.36
      0.93-      0.88           295         59213.60           6.88       51.53
      0.87-      0.82           295         64889.72           5.89       49.15
      0.82-      0.73           298         32673.87           3.50       35.57
------------------------------------------------------------------------------------
      6.41-      0.73          2953        170259.78          17.42       69.15
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:40:13 2017
Sorting 2953 observations
121 unique observations with >     7.00 F2/sig(F2)
2953 observations in 6 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1      97     541
Total number of frames 541
Maximum number of 121 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2953 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      19     112
Total number of frames 112
Number of detector regions 16
Observations within the detector region: min=87 (region #14), max=295 (region #4), average=184.6
1631 observations >     7.00 F2/sig(F2)
1631 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      19     112
Total number of frames 112
Observations within the detector region: min=44 (region #14), max=160 (region #9), average=101.9
Removing 'redundancy=1' reflections
Average redundancy: 11.7 (Out of 1631 removed 11 = 1620, unique = 139)
1620 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      19     112
Total number of frames 112
Observations within the detector region: min=44 (region #14), max=159 (region #5), average=101.3
139 unique data precomputed (should be 139)
139 unique data with 1620 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 11.7 (Out of 1620 removed 0 = 1620, unique = 139)
139 unique data precomputed (should be 139)
139 unique data with 1620 observations
RMS deviation of equivalent data = 0.29813
Rint = 0.16422
7 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15386,  wR=   0.26791
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.15829,  wR=   0.26883,  Acormin=0.834,  Acormax=1.197, Acor_av=0.944
 F test:    Probability=0.000, F=     0.942
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.15062,  wR=   0.26159,  Acormin=0.742,  Acormax=1.302, Acor_av=0.952
 F test:    Probability=0.762, F=     1.038
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.14736,  wR=   0.25584,  Acormin=0.501,  Acormax=1.573, Acor_av=0.820
 F test:    Probability=0.930, F=     1.080
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.14148,  wR=   0.24789,  Acormin=0.508,  Acormax=1.550, Acor_av=0.825
 F test:    Probability=0.999, F=     1.169
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.14536,  wR=   0.24936,  Acormin=0.432,  Acormax=1.664, Acor_av=0.752
 F test:    Probability=0.000, F=     0.943
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.14918,  wR=   0.24661,  Acormin=0.383,  Acormax=2.005, Acor_av=0.737
 F test:    Probability=0.000, F=     0.893
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.14348,  wR=   0.23809,  Acormin=0.361,  Acormax=1.997, Acor_av=0.750
 F test:    Probability=0.000, F=     0.964
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.14884,  wR=   0.23848,  Acormin=0.320,  Acormax=1.943, Acor_av=0.683
 F test:    Probability=0.000, F=     0.891
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.16500,  wR=   0.26192,  Acormin=0.115,  Acormax=1.868, Acor_av=0.454
 F test:    Probability=0.000, F=     0.720
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.12981,  wR=   0.22532,  Acormin=0.279,  Acormax=2.082, Acor_av=0.665
 F test:    Probability=0.998, F=     1.166
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.14396,  wR=   0.23345,  Acormin=0.158,  Acormax=1.825, Acor_av=0.601
 F test:    Probability=0.000, F=     0.946
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.10873,  wR=   0.20412,  Acormin=0.151,  Acormax=0.526, Acor_av=0.266
 F test:    Probability=1.000, F=     1.650
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.10772,  wR=   0.20008,  Acormin=0.150,  Acormax=0.561, Acor_av=0.274
 F test:    Probability=1.000, F=     1.668
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.10589,  wR=   0.19659,  Acormin=0.142,  Acormax=0.548, Acor_av=0.279
 F test:    Probability=1.000, F=     1.708

Final absorption model (ne=4, no=1):
   Rint=   0.14148, Acormin=0.508, Acormax=1.550, Acor_av=0.825

Combined refinement in use
Rint:    0.17627
There are 112 active scales (one needs to be fixed)
Refinement control: frame scale #38 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00497
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 152 pars with 11628 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.29813
Using Levenberg-Marquardt:    0.00010
New wR=   0.17746
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16422 with corrections    0.12024
Rint for all data:        0.17627 with corrections    0.13308
4 observations identified as outliers and rejected
Cycle 2
wR=   0.15983
Using Levenberg-Marquardt:    0.00001
New wR=   0.15162
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15920 with corrections    0.11026
Rint for all data:        0.17627 with corrections    0.12786
1 observations identified as outliers and rejected
Cycle 3
wR=   0.15107
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.14814
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15791 with corrections    0.10752
Rint for all data:        0.17627 with corrections    0.12595
1 observations identified as outliers and rejected
Cycle 4
wR=   0.14992
Using Levenberg-Marquardt:    0.00100
New wR=   0.14923
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15835 with corrections    0.10799
Rint for all data:        0.17627 with corrections    0.12602
0 observations identified as outliers and rejected
Cycle 5
wR=   0.14923
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.14922
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15835 with corrections    0.10790
Rint for all data:        0.17627 with corrections    0.12552
Final wR=   0.14922
Final frame scales: Min=  0.8844 Max=  1.8652
Final detector scales: Min=  0.8765 Max=  1.0116
Final absorption correction factors: Amin=  0.3124 Amax=  1.6686
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-17979.8008 max=3779877.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=368.7470 max=28348.0371

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/6 frame:2/111
2953 reflections read from tmp file
513 reflections are rejected (499 as outliers, 14 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     25     20     14     16      9     12     26     35    109

Initial Chi^2=   1.98871
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.93241
Current error model SIG(F2)^2 = 268.39*I_RAW +  43.43*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98133
Current error model SIG(F2)^2 = 222.48*I_RAW +  71.75*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99833
Current error model SIG(F2)^2 = 215.17*I_RAW +  74.47*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99982
Current error model SIG(F2)^2 = 214.47*I_RAW +  74.80*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99982
Final error model SIG(F2)^2 = 214.47*I_RAW +  74.80*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3779877-    439631           295        949366.17          32.62     100.00
    439245-    193048           295        290422.28          16.24     100.00
    191519-    107560           295        136600.75          11.35     100.00
    107494-     60592           295         83476.66           7.90     100.00
     60570-     37339           295         48056.43           5.72      98.98
     37334-     22597           295         29302.75           4.45      84.75
     22500-     10987           295         16226.14           3.11      44.41
     10979-      5291           295          7885.71           1.94       5.42
      5255-      1117           295          3203.19           1.10       1.02
      1070-    -17980           298         -1617.45          -0.40       0.00
------------------------------------------------------------------------------------
   3779877-    -17980          2953        156131.84           8.39      63.39
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           295        469014.29          21.81       85.08
      1.87-      1.60           295        215382.49          12.24       76.27
      1.60-      1.34           295        249380.65          11.39       81.36
      1.34-      1.21           295        111258.16           7.40       66.10
      1.21-      1.10           295        178473.49          10.24       77.97
      1.10-      1.02           295        117886.65           7.27       75.59
      1.02-      0.93           295         74608.37           4.46       55.59
      0.93-      0.88           295         55732.23           3.70       47.46
      0.87-      0.82           295         59265.44           3.30       39.66
      0.82-      0.73           298         31583.22           2.18       29.19
------------------------------------------------------------------------------------
      6.41-      0.73          2953        156131.84           8.39       63.39
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           295        469014.29          21.81       85.08
      6.41-      1.60           590        342198.39          17.03       80.68
      6.41-      1.34           885        311259.14          15.15       80.90
      6.41-      1.21          1180        261258.90          13.21       77.20
      6.41-      1.10          1475        244701.82          12.62       77.36
      6.41-      1.02          1770        223565.96          11.73       77.06
      6.41-      0.93          2065        202286.30          10.69       74.00
      6.41-      0.88          2360        183967.04           9.82       70.68
      6.41-      0.82          2655        170111.31           9.09       67.23
      6.41-      0.73          2953        156131.84           8.39       63.39
------------------------------------------------------------------------------------
      6.41-      0.73          2953        156131.84           8.39       63.39
 
Scale applied to data: s=0.265 (maximum obs:3779877.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.126; Rsigma      0.067:  data 2953  -> merged 281
With outlier rejection...
Rint      0.113; Rsigma      0.068:  data 2913  -> merged 281
Rejected total: 40, method kkm 30, method Blessing 10

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.850), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727316, 6.425125


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.85 -    1.87       20       21    16.45    95.24      329
   1.85 -    1.44       21       21    20.24   100.00      425
   1.43 -    1.24       21       21    15.38   100.00      323
   1.23 -    1.14       21       21    15.43   100.00      324
   1.12 -    1.04       21       21    13.43   100.00      282
   1.04 -    0.96       21       21    10.62   100.00      223
   0.96 -    0.92       21       21     9.62   100.00      202
   0.92 -    0.88       21       21     9.67   100.00      203
   0.88 -    0.85       21       21     8.71   100.00      183
   0.84 -    0.80       29       29     8.14   100.00      236
 ---------------------------------------------------------------
  12.85 -    0.80      217      218    12.58    99.54     2730
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:40:14 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.863713   3.866025  12.862201  90.0189  90.0061  89.9754 

    2913 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.31


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1452   1457   1433   1459   2171   1950   1957   2913


N (int>3sigma) =      0    919    931    992    825   1421   1222   1223   1839


Mean intensity =    0.0   41.7   40.8   29.6   16.5   37.4   42.5   42.2   40.7


Mean int/sigma =    0.0    8.6    8.5    7.7    5.0    8.3    8.4    8.4    8.3

Lattice type: P chosen          Volume:       192.13

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.866   12.862   89.98   89.99   89.98 

Niggli form:     a.a =    14.928      b.b =    14.946      c.c =   165.436
                 b.c =     0.016      a.c =     0.005      a.b =     0.006 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.026    TETRAGONAL P-lattice R(int) = 0.113 [  2632] Vol =    192.1
Cell:    3.864   3.866  12.862   89.98   89.99   89.98    Volume:       192.13
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.028  ORTHORHOMBIC C-lattice R(int) = 0.112 [  2592] Vol =    384.3
Cell:    5.467   5.465  12.862   89.99   89.98   89.97    Volume:       384.25
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.018  ORTHORHOMBIC P-lattice R(int) = 0.112 [  2572] Vol =    192.1
Cell:    3.864   3.866  12.862   89.98   89.99   89.98    Volume:       192.13
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.021    MONOCLINIC C-lattice R(int) = 0.109 [  2367] Vol =    192.1
Cell:    5.467   5.465  12.862   89.99   90.02   90.03    Volume:       384.25
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.025    MONOCLINIC C-lattice R(int) = 0.109 [  2367] Vol =    192.1
Cell:    5.467   5.465  12.862   90.01   90.02   89.97    Volume:       384.25
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.018    MONOCLINIC P-lattice R(int) = 0.111 [  2356] Vol =    192.1
Cell:    3.864   3.866  12.862   90.02   90.01   89.98    Volume:       192.13
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.017    MONOCLINIC P-lattice R(int) = 0.110 [  2398] Vol =    192.1
Cell:    3.864  12.862   3.866   89.98   90.02   90.01    Volume:       192.13
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.008    MONOCLINIC P-lattice R(int) = 0.108 [  2349] Vol =    192.1
Cell:    3.866   3.864  12.862   90.01   90.02   89.98    Volume:       192.13
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.103 [  1985] Vol =    192.1
Cell:    3.864   3.866  12.862   89.98   89.99   89.98    Volume:       192.13
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1452   1457   1433   1459   2171   1957   1950   2913


N (int>3sigma) =      0    919    931    992    825   1421   1223   1222   1839


Mean intensity =    0.0   41.7   40.8   29.6   16.5   37.4   42.2   42.5   40.7


Mean int/sigma =    0.0    8.6    8.5    7.7    5.0    8.3    8.4    8.4    8.3


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.090 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        24    37    78    23   470   437   443   306
 N I>3s   15    25     0     0   351   289   274   186
 <I>    48.0  46.6  -0.0   0.2  40.8  48.3  19.5  30.2
 <I/s>   7.7   9.4   0.1   0.2  10.6  10.8   5.9   6.8


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.113     2565
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.114     2637

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.863713   3.866025  12.862201  89.9811  89.9939  89.9754
ZERR    1.00   0.000553   0.000575   0.001972   0.0123   0.0120   0.0118
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3427398-  308142      408      392       28   14.0    786947.66    29.17    0.087    0.102
   299757-  123648      317      311       28   11.1    208849.13    13.35    0.136    0.157
   119091-   74895      371      363       28   13.0    103284.53     9.14    0.142    0.185
    74332-   44694      273      269       28    9.6     57504.32     6.49    0.184    0.228
    43022-   28803      297      294       28   10.5     35358.09     4.53    0.238    0.285
    28720-   16433      288      288       28   10.3     23010.28     3.65    0.288    0.334
    16234-    8566      252      252       28    9.0     12022.16     2.51    0.280    0.383
     8293-    3510      272      271       28    9.7      5576.36     1.52    0.426    0.637
     3299-     729      233      232       28    8.3      2001.87     0.58    0.772    1.237
      698-   -6521      242      241       29    8.3      -177.07    -0.04    0.973    4.076
------------------------------------------------------------------------------------------
  3427398-   -6521     2953     2913      281   10.4    153924.23     8.31    0.113    0.141
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      484      479       28            17.1    388736.33    18.73    0.085    0.108     0.032
1.67-1.28      510      500       28            17.9    182509.08     9.72    0.099    0.098     0.057
1.27-1.12      437      433       28            15.5    155917.12     8.84    0.133    0.169     0.072
1.10-1.02      375      370       28            13.2    114018.15     7.32    0.146    0.188     0.097
1.01-0.93      268      267       28             9.5     79770.13     4.58    0.209    0.234     0.125
0.93-0.88      276      272       28             9.7     48144.87     3.48    0.171    0.225     0.181
0.88-0.83      257      251       29             8.7     62530.19     3.56    0.119    0.113     0.148
0.83-0.78      200      200       28             7.1     31002.62     2.09    0.214    0.264     0.252
0.78-0.76       84       80       28             2.9     32929.45     2.42    0.161    0.154     0.271
0.76-0.73       62       61       28             2.2     37692.31     2.60    0.173    0.207     0.239
------------------------------------------------------------------------------------------------------
 inf-0.73     2953     2913      281            10.4    153924.23     8.31    0.113    0.141     0.068
 inf-0.80     2765     2730      217            12.6    162167.85     8.71    0.112    0.139     0.065
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      479       29       28   96.6     17.1    388736.33    80.49    0.085    0.009
1.67-1.28      500       28       28  100.0     17.9    182509.08    40.87    0.099    0.018
1.27-1.12      433       28       28  100.0     15.5    155917.12    34.60    0.133    0.022
1.10-1.02      370       28       28  100.0     13.2    114018.15    26.64    0.146    0.029
1.01-0.93      267       28       28  100.0      9.5     79770.13    14.19    0.209    0.039
0.93-0.88      272       28       28  100.0      9.7     48144.87    10.98    0.171    0.064
0.88-0.83      251       29       29  100.0      8.7     62530.19    10.06    0.119    0.046
0.83-0.78      200       28       28  100.0      7.1     31002.62     5.66    0.214    0.103
0.78-0.76       80       28       28  100.0      2.9     32929.45     4.31    0.161    0.160
0.76-0.73       61       36       28   77.8      2.2     37692.31     4.41    0.173    0.150
--------------------------------------------------------------------------------------------
 inf-0.73     2913      290      281   96.9     10.4    153924.23    32.57    0.113    0.030
 inf-0.80     2730      218      217   99.5     12.6    162167.85    34.46    0.112    0.023
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095213    0.057593   -0.043843   (  0.000024    0.000024    0.000009 )
      -0.067634   -0.138890   -0.029762   (  0.000026    0.000026    0.000010 )
      -0.141640    0.105138   -0.015268   (  0.000024    0.000024    0.000009 )
   M - matrix:
       0.033702   -0.000014    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000014    0.033661    0.000003   (  0.000006    0.000009    0.000002 )
       0.000001    0.000003    0.003041   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095213    0.057593   -0.043843   (  0.000024    0.000024    0.000009 )
      -0.067634   -0.138890   -0.029762   (  0.000026    0.000026    0.000010 )
      -0.141640    0.105138   -0.015268   (  0.000024    0.000024    0.000009 )
   M - matrix:
       0.033660    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033660    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8637(5)  3.8660(6) 12.862(2)        
      90.019(12) 90.006(12) 89.975(12) 
      V = 192.13(5) 
    unit cell:
       3.8667(2)  3.8667(2) 12.8503(18)       
      90.0       90.0       90.0        
      V = 192.13(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 38.000,100 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1271.9564 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-15263.4785 max=4926350.5000
PROFFIT INFO: sig(Inet): min=478.9345 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      406    1034    1468    1822    2066    2838    3912    4952    5602    5858    5906
Percent      6.9    17.5    24.9    30.8    35.0    48.1    66.2    83.8    94.9    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2950     99.86 (completely separated)
 10- 20            4      0.14
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2954    100.00%
Overall                   0.15% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    452220           295       1064728.86          72.59     100.00
    451530-    208903           295        301585.16          36.39     100.00
    208705-    110900           295        146281.63          23.54     100.00
    110673-     64673           295         85829.97          15.88     100.00
     64637-     38347           295         50220.29          10.74     100.00
     37922-     22120           295         29739.56           7.63      97.97
     22084-     11149           295         16396.60           4.62      67.46
     11062-      5288           295          7868.72           2.36      24.75
      5265-      1188           295          3212.20           0.99       2.03
      1187-    -15263           298         -1518.33          -0.33       0.00
------------------------------------------------------------------------------------
   4926351-    -15263          2953        170259.78          17.42      69.15
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           295        545050.91          47.74       86.10
      1.87-      1.60           295        220591.52          26.16       83.73
      1.60-      1.34           295        271400.51          24.05       86.44
      1.34-      1.21           295        118161.88          15.38       70.17
      1.21-      1.10           295        190857.20          21.51       83.05
      1.10-      1.02           295        123769.76          14.72       84.75
      1.02-      0.93           295         77387.98           8.52       61.36
      0.93-      0.88           295         59213.60           6.88       51.53
      0.87-      0.82           295         64889.72           5.89       49.15
      0.82-      0.73           298         32673.87           3.50       35.57
------------------------------------------------------------------------------------
      6.41-      0.73          2953        170259.78          17.42       69.15
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:40:14 2017
Sorting 2953 observations
91 unique observations with >     7.00 F2/sig(F2)
2953 observations in 6 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1      97     541
Total number of frames 541
Maximum number of 91 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
2953 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
Total number of frames 94
Number of detector regions 16
Observations within the detector region: min=87 (region #14), max=295 (region #4), average=184.6
1631 observations >     7.00 F2/sig(F2)
1631 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
Total number of frames 94
Observations within the detector region: min=44 (region #14), max=160 (region #9), average=101.9
Removing 'redundancy=1' reflections
Average redundancy: 15.3 (Out of 1631 removed 8 = 1623, unique = 106)
1623 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
Total number of frames 94
Observations within the detector region: min=44 (region #14), max=159 (region #5), average=101.4
106 unique data precomputed (should be 106)
106 unique data with 1623 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 15.3 (Out of 1623 removed 0 = 1623, unique = 106)
106 unique data precomputed (should be 106)
106 unique data with 1623 observations
RMS deviation of equivalent data = 0.30476
Rint = 0.16444
8 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15342,  wR=   0.26351
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.15756,  wR=   0.26410,  Acormin=0.836,  Acormax=1.195, Acor_av=0.946
 F test:    Probability=0.000, F=     0.945
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.14979,  wR=   0.25663,  Acormin=0.741,  Acormax=1.301, Acor_av=0.954
 F test:    Probability=0.796, F=     1.043
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.14675,  wR=   0.25145,  Acormin=0.502,  Acormax=1.571, Acor_av=0.823
 F test:    Probability=0.938, F=     1.083
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.14073,  wR=   0.24310,  Acormin=0.511,  Acormax=1.553, Acor_av=0.828
 F test:    Probability=0.999, F=     1.175
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.14376,  wR=   0.24454,  Acormin=0.439,  Acormax=1.641, Acor_av=0.755
 F test:    Probability=0.000, F=     0.954
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.14833,  wR=   0.24107,  Acormin=0.392,  Acormax=2.014, Acor_av=0.740
 F test:    Probability=0.000, F=     0.894
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.14195,  wR=   0.23225,  Acormin=0.370,  Acormax=1.990, Acor_av=0.753
 F test:    Probability=0.000, F=     0.974
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.14711,  wR=   0.23229,  Acormin=0.330,  Acormax=1.943, Acor_av=0.687
 F test:    Probability=0.000, F=     0.903
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.16057,  wR=   0.25305,  Acormin=0.130,  Acormax=1.886, Acor_av=0.464
 F test:    Probability=0.000, F=     0.752
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.12933,  wR=   0.21986,  Acormin=0.291,  Acormax=2.027, Acor_av=0.669
 F test:    Probability=0.998, F=     1.163
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.14291,  wR=   0.22767,  Acormin=0.174,  Acormax=1.815, Acor_av=0.607
 F test:    Probability=0.000, F=     0.950
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.10776,  wR=   0.20021,  Acormin=0.156,  Acormax=0.539, Acor_av=0.274
 F test:    Probability=1.000, F=     1.663
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.10695,  wR=   0.19632,  Acormin=0.158,  Acormax=0.600, Acor_av=0.281
 F test:    Probability=1.000, F=     1.676
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.10506,  wR=   0.19309,  Acormin=0.150,  Acormax=0.582, Acor_av=0.286
 F test:    Probability=1.000, F=     1.718

Final absorption model (ne=4, no=1):
   Rint=   0.14073, Acormin=0.511, Acormax=1.553, Acor_av=0.828

Combined refinement in use
Rint:    0.17702
There are 94 active scales (one needs to be fixed)
Refinement control: frame scale #48 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00496
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 134 pars with 9045 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.30476
Using Levenberg-Marquardt:    0.00010
New wR=   0.18449
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16444 with corrections    0.12463
Rint for all data:        0.17702 with corrections    0.13779
3 observations identified as outliers and rejected
Cycle 2
wR=   0.16936
Using Levenberg-Marquardt:    0.00001
New wR=   0.16361
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16112 with corrections    0.11922
Rint for all data:        0.17702 with corrections    0.13568
0 observations identified as outliers and rejected
Cycle 3
wR=   0.16361
Using Levenberg-Marquardt:    0.00000
New wR=   0.16111
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16112 with corrections    0.11755
Rint for all data:        0.17702 with corrections    0.13414
0 observations identified as outliers and rejected
Cycle 4
wR=   0.16111
Using Levenberg-Marquardt:    0.00000
New wR=   0.16095
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16112 with corrections    0.11814
Rint for all data:        0.17702 with corrections    0.13465
0 observations identified as outliers and rejected
Cycle 5
wR=   0.16095
Using Levenberg-Marquardt:    0.00000
New wR=   0.16062
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16112 with corrections    0.11846
Rint for all data:        0.17702 with corrections    0.13499
0 observations identified as outliers and rejected
Final wR=   0.16062
Final frame scales: Min=  0.9095 Max=  1.8367
Final detector scales: Min=  0.8691 Max=  1.0063
Final absorption correction factors: Amin=  0.2391 Amax=  1.7717
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-25213.7402 max=3635666.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=347.3267 max=32657.7070

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/6 frame:2/111
2953 reflections read from tmp file
525 reflections are rejected (519 as outliers, 6 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     12     12      9     17      6     12     12     12    105

Initial Chi^2=   2.04706
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.93345
Current error model SIG(F2)^2 = 280.39*I_RAW +  41.89*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98850
Current error model SIG(F2)^2 = 241.21*I_RAW +  62.42*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99792
Current error model SIG(F2)^2 = 233.81*I_RAW +  67.50*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99954
Current error model SIG(F2)^2 = 232.25*I_RAW +  68.74*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99989
Current error model SIG(F2)^2 = 231.89*I_RAW +  69.04*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99989
Final error model SIG(F2)^2 = 231.89*I_RAW +  69.04*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3635667-    431383           295        927629.07          31.22     100.00
    430849-    187723           295        285531.67          15.67     100.00
    184698-    104645           295        135216.24          11.01     100.00
    104595-     59841           295         82266.59           7.63     100.00
     59771-     37505           295         47593.95           5.53      97.63
     37312-     22210           295         29068.53           4.30      81.02
     22205-     11104           295         16152.83           3.06      42.71
     11101-      5128           295          7804.79           1.93       5.76
      5117-      1109           295          3165.83           1.10       0.68
      1019-    -25214           298         -1692.52          -0.40       0.00
------------------------------------------------------------------------------------
   3635667-    -25214          2953        153116.26           8.10      62.72
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           295        455722.90          20.99       85.08
      1.87-      1.60           295        213245.64          11.80       76.27
      1.60-      1.34           295        242571.99          10.98       80.34
      1.34-      1.21           295        108396.36           7.14       65.42
      1.21-      1.10           295        174025.55           9.87       77.97
      1.10-      1.02           295        116699.24           7.02       74.58
      1.02-      0.93           295         74540.18           4.32       54.92
      0.93-      0.88           295         56079.32           3.59       46.44
      0.87-      0.82           295         58902.99           3.20       38.64
      0.82-      0.73           298         32208.06           2.12       27.85
------------------------------------------------------------------------------------
      6.41-      0.73          2953        153116.26           8.10       62.72
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           295        455722.90          20.99       85.08
      6.41-      1.60           590        334484.27          16.39       80.68
      6.41-      1.34           885        303846.84          14.59       80.56
      6.41-      1.21          1180        254984.22          12.73       76.78
      6.41-      1.10          1475        238792.49          12.16       77.02
      6.41-      1.02          1770        218443.61          11.30       76.61
      6.41-      0.93          2065        197885.98          10.30       73.51
      6.41-      0.88          2360        180160.15           9.46       70.13
      6.41-      0.82          2655        166687.13           8.77       66.63
      6.41-      0.73          2953        153116.26           8.10       62.72
------------------------------------------------------------------------------------
      6.41-      0.73          2953        153116.26           8.10       62.72
 
Scale applied to data: s=0.275 (maximum obs:3635666.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.135; Rsigma      0.071:  data 2953  -> merged 205
With outlier rejection...
Rint      0.118; Rsigma      0.071:  data 2909  -> merged 205
Rejected total: 44, method kkm 32, method Blessing 12

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.850), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727316, 6.425125


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.85 -    2.14       15       16    15.27    93.75      229
   2.08 -    1.60       16       16    24.13   100.00      386
   1.54 -    1.29       16       16    21.19   100.00      339
   1.29 -    1.18       16       16    21.50   100.00      344
   1.17 -    1.07       16       16    17.31   100.00      277
   1.06 -    0.97       16       16    18.06   100.00      289
   0.97 -    0.93       16       16    13.88   100.00      222
   0.93 -    0.88       16       16    12.56   100.00      201
   0.88 -    0.84       16       16    13.75   100.00      220
   0.84 -    0.80       19       19    11.53   100.00      219
 ---------------------------------------------------------------
  12.85 -    0.80      162      163    16.83    99.39     2726
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:40:14 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.863713   3.866025  12.862201  90.0189  90.0061  89.9754 

    2913 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.31


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1452   1457   1433   1459   2171   1950   1957   2913


N (int>3sigma) =      0    919    931    992    825   1421   1222   1223   1839


Mean intensity =    0.0   41.7   40.8   29.6   16.5   37.4   42.5   42.2   40.7


Mean int/sigma =    0.0    8.6    8.5    7.7    5.0    8.3    8.4    8.4    8.3

Lattice type: P chosen          Volume:       192.13

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.866   12.862   89.98   89.99   89.98 

Niggli form:     a.a =    14.928      b.b =    14.946      c.c =   165.436
                 b.c =     0.016      a.c =     0.005      a.b =     0.006 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.026    TETRAGONAL P-lattice R(int) = 0.113 [  2632] Vol =    192.1
Cell:    3.864   3.866  12.862   89.98   89.99   89.98    Volume:       192.13
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.028  ORTHORHOMBIC C-lattice R(int) = 0.112 [  2592] Vol =    384.3
Cell:    5.467   5.465  12.862   89.99   89.98   89.97    Volume:       384.25
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.018  ORTHORHOMBIC P-lattice R(int) = 0.112 [  2572] Vol =    192.1
Cell:    3.864   3.866  12.862   89.98   89.99   89.98    Volume:       192.13
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.021    MONOCLINIC C-lattice R(int) = 0.109 [  2367] Vol =    192.1
Cell:    5.467   5.465  12.862   89.99   90.02   90.03    Volume:       384.25
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.025    MONOCLINIC C-lattice R(int) = 0.109 [  2367] Vol =    192.1
Cell:    5.467   5.465  12.862   90.01   90.02   89.97    Volume:       384.25
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.018    MONOCLINIC P-lattice R(int) = 0.111 [  2356] Vol =    192.1
Cell:    3.864   3.866  12.862   90.02   90.01   89.98    Volume:       192.13
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.017    MONOCLINIC P-lattice R(int) = 0.110 [  2398] Vol =    192.1
Cell:    3.864  12.862   3.866   89.98   90.02   90.01    Volume:       192.13
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.008    MONOCLINIC P-lattice R(int) = 0.108 [  2349] Vol =    192.1
Cell:    3.866   3.864  12.862   90.01   90.02   89.98    Volume:       192.13
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.103 [  1985] Vol =    192.1
Cell:    3.864   3.866  12.862   89.98   89.99   89.98    Volume:       192.13
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1452   1457   1433   1459   2171   1957   1950   2913


N (int>3sigma) =      0    919    931    992    825   1421   1223   1222   1839


Mean intensity =    0.0   41.7   40.8   29.6   16.5   37.4   42.2   42.5   40.7


Mean int/sigma =    0.0    8.6    8.5    7.7    5.0    8.3    8.4    8.4    8.3


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.090 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        24    37    78    23   470   437   443   306
 N I>3s   15    25     0     0   351   289   274   186
 <I>    48.0  46.6  -0.0   0.2  40.8  48.3  19.5  30.2
 <I/s>   7.7   9.4   0.1   0.2  10.6  10.8   5.9   6.8


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.113     2565
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.114     2637

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.863713   3.866025  12.862201  89.9811  89.9939  89.9754
ZERR    1.00   0.000553   0.000575   0.001972   0.0123   0.0120   0.0118
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3315228-  297702      436      412       25   16.5    741088.21    27.21    0.092    0.102
   294848-  112234      347      338       25   13.5    181669.93    12.11    0.133    0.154
   110424-   56028      442      435       25   17.4     88938.43     7.95    0.174    0.254
    55424-   29156      409      408       25   16.3     41383.14     5.05    0.221    0.296
    28280-   14785      395      395       25   15.8     21799.83     3.69    0.273    0.353
    14101-    6338      269      267       25   10.7      9283.48     1.88    0.347    0.503
     6315-    2215      291      291       25   11.6      3925.13     1.18    0.534    0.832
     1902-   -4694      364      363       30   12.1       441.31     0.15    0.959    3.420
------------------------------------------------------------------------------------------
  3315228-   -4694     2953     2909      205   14.2    149431.88     7.97    0.118    0.141
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      464      456       25            18.2    353302.39    17.52    0.077    0.090     0.033
1.69-1.27      545      534       25            21.4    200493.07     9.85    0.116    0.117     0.056
1.26-1.07      522      518       25            20.7    145770.84     8.45    0.148    0.202     0.079
1.07-0.96      430      421       25            16.8    103776.49     6.17    0.146    0.157     0.106
0.96-0.89      334      332       25            13.3     55937.34     3.72    0.215    0.282     0.169
0.89-0.83      328      325       25            13.0     58724.37     3.23    0.151    0.166     0.156
0.82-0.77      216      214       25             8.6     24171.32     1.80    0.239    0.269     0.305
0.77-0.73      114      109       30             3.6     41281.47     2.62    0.183    0.218     0.244
------------------------------------------------------------------------------------------------------
 inf-0.73     2953     2909      205            14.2    149431.88     7.97    0.118    0.141     0.071
 inf-0.80     2765     2727      162            16.8    157321.09     8.35    0.117    0.137     0.068
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      456       26       25   96.2     18.2    353302.39    77.95    0.077    0.009
1.69-1.27      534       25       25  100.0     21.4    200493.07    50.13    0.116    0.018
1.26-1.07      518       25       25  100.0     20.7    145770.84    40.43    0.148    0.022
1.07-0.96      421       25       25  100.0     16.8    103776.49    27.25    0.146    0.030
0.96-0.89      332       25       25  100.0     13.3     55937.34    14.59    0.215    0.054
0.89-0.83      325       25       25  100.0     13.0     58724.37    11.61    0.151    0.044
0.82-0.77      214       25       25  100.0      8.6     24171.32     5.48    0.239    0.114
0.77-0.73      109       34       30   88.2      3.6     41281.47     5.60    0.183    0.131
--------------------------------------------------------------------------------------------
 inf-0.73     2909      210      205   97.6     14.2    149431.88    36.14    0.118    0.026
 inf-0.80     2727      163      162   99.4     16.8    157321.09    38.19    0.117    0.021
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:40:32 2017)
ID: 2156; threads 26; handles 891; mem 411984.00 (811488.00)kB; time: 2d 22h 5m 15s

MEMORY INFO: Memory PF:982.0, Ph:991.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.2,peak PF: 507.8, WS: 225.9, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:40:32 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000024    0.000024    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000026    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000024    0.000024    0.000009 )
      3.86872 (    0.00055 )     3.86925 (    0.00058 )    12.88557 (    0.00197 )
     89.93104 (    0.01230 )    89.70881 (    0.01199 )    89.99474 (    0.01185 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
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DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:40:32 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000024    0.000024    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000026    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000024    0.000024    0.000009 )
   M - matrix:
       0.033702   -0.000014    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000014    0.033661    0.000003   (  0.000006    0.000009    0.000002 )
       0.000001    0.000003    0.003041   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.886(2)        
      89.931(12) 89.709(12) 89.995(12) 
      V = 192.88(5) 
    unit cell:
       3.8667(2)  3.8667(2) 12.8503(18)       
      90.0       90.0       90.0        
      V = 192.13(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=80, end=104,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_80.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_80.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_80.rpb
PROFFITPEAK info: 397 peaks in the peak location table
UB fit with 120 obs out of 158 (total:158,skipped:0) (75.95%)
   UB - matrix:
       0.095676    0.057388   -0.043889   (  0.000159    0.000145    0.000050 )
      -0.066894   -0.138594   -0.029732   (  0.000187    0.000170    0.000059 )
      -0.140701    0.104833   -0.015229   (  0.000188    0.000171    0.000059 )
   M - matrix:
       0.033425    0.000011   -0.000068   (  0.000066    0.000045    0.000014 )
       0.000011    0.033492    0.000006   (  0.000045    0.000062    0.000014 )
      -0.000068    0.000006    0.003042   (  0.000014    0.000014    0.000006 )
    unit cell:
       3.880(4)  3.876(4) 12.860(12)       
      90.03(8)  89.62(8)  90.02(8)   
      V = 193.4(3) 
UB fit with 120 obs out of 158 (total:158,skipped:0) (75.95%)
   UB - matrix:
       0.095676    0.057388   -0.043889   (  0.000159    0.000145    0.000050 )
      -0.066894   -0.138594   -0.029732   (  0.000187    0.000170    0.000059 )
      -0.140701    0.104833   -0.015229   (  0.000188    0.000171    0.000059 )
   M - matrix:
       0.033425    0.000011   -0.000068   (  0.000066    0.000045    0.000014 )
       0.000011    0.033492    0.000006   (  0.000045    0.000062    0.000014 )
      -0.000068    0.000006    0.003042   (  0.000014    0.000014    0.000006 )
    unit cell:
       3.880(4)  3.876(4) 12.860(12)       
      90.03(8)  89.62(8)  90.02(8)   
      V = 193.4(3) 
OTKP changes: 70 1 1 1 
OTKP changes: 70 1 1 1 
OTKP changes: 70 1 1 1 
   UB - matrix:
       0.095455    0.058150   -0.043918   (  0.000148    0.000126    0.000048 )
      -0.067400   -0.138203   -0.029756   (  0.000180    0.000153    0.000058 )
      -0.140887    0.105356   -0.015147   (  0.000183    0.000155    0.000059 )
   M - matrix:
       0.033504    0.000022   -0.000053   (  0.000064    0.000042    0.000014 )
       0.000022    0.033581   -0.000037   (  0.000042    0.000055    0.000013 )
      -0.000053   -0.000037    0.003044   (  0.000014    0.000013    0.000006 )
UB fit with 138 obs out of 158 (total:158,skipped:0) (87.34%)
    unit cell:
       3.875(4)  3.871(4) 12.857(11)       
      89.79(7)  89.70(7)  90.04(7)   
      V = 192.8(3) 
UB fit with 138 obs out of 158 (total:158,skipped:0) (87.34%)
   UB - matrix:
       0.095430    0.058214   -0.043907   (  0.000147    0.000127    0.000048 )
      -0.067433   -0.138146   -0.029749   (  0.000180    0.000155    0.000059 )
      -0.140906    0.105441   -0.015129   (  0.000178    0.000154    0.000058 )
   M - matrix:
       0.033509    0.000014   -0.000052   (  0.000062    0.000042    0.000013 )
       0.000014    0.033591   -0.000041   (  0.000042    0.000056    0.000013 )
      -0.000052   -0.000041    0.003042   (  0.000013    0.000013    0.000006 )
    unit cell:
       3.875(3)  3.870(4) 12.861(11)       
      89.77(7)  89.70(7)  90.02(7)   
      V = 192.9(3) 
OTKP changes: 74 1 1 1 
OTKP changes: 74 1 1 1 
OTKP changes: 74 1 1 1 
OTKP changes: 74 1 1 1 
OTKP changes: 74 1 1 1 
OTKP changes: 74 1 1 1 
158 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 716 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095437    0.058249   -0.043904   (  0.000149    0.000128    0.000049 )
      -0.067429   -0.138129   -0.029748   (  0.000180    0.000155    0.000059 )
      -0.140904    0.105454   -0.015128   (  0.000178    0.000153    0.000058 )
   M - matrix:
       0.033509    0.000014   -0.000053   (  0.000063    0.000042    0.000014 )
       0.000014    0.033593   -0.000044   (  0.000042    0.000056    0.000013 )
      -0.000053   -0.000044    0.003041   (  0.000014    0.000013    0.000006 )
UB fit with 141 obs out of 158 (total:158,skipped:0) (89.24%)
    unit cell:
       3.875(4)  3.870(4) 12.862(11)       
      89.75(7)  89.70(7)  90.02(7)   
      V = 192.9(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095368    0.058352   -0.043910   (  0.000151    0.000127    0.000049 )
      -0.067502   -0.138021   -0.029747   (  0.000183    0.000154    0.000059 )
      -0.140943    0.105527   -0.015117   (  0.000183    0.000154    0.000059 )
   M - matrix:
       0.033516    0.000008   -0.000049   (  0.000064    0.000043    0.000014 )
       0.000008    0.033591   -0.000052   (  0.000043    0.000055    0.000013 )
      -0.000049   -0.000052    0.003042   (  0.000014    0.000013    0.000006 )
UB fit with 141 obs out of 158 (total:158,skipped:0) (89.24%)
    unit cell:
       3.874(4)  3.870(4) 12.862(11)       
      89.71(7)  89.72(7)  90.01(8)   
      V = 192.8(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=80, end=104,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_80.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_80.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_80.rpb
88 of 262 peaks identified as outliers and rejected
174 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
174 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6.tabbin file
174 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.48  |        17    |    1.380 ( 0.452)   |    0.734 ( 0.077)   |    3.266 ( 0.853)   |
  2.47- 2.08  |        17    |    1.791 ( 0.575)   |    0.753 ( 0.093)   |    3.406 ( 0.649)   |
  1.93- 1.71  |        17    |    2.019 ( 0.704)   |    0.793 ( 0.087)   |    3.028 ( 1.018)   |
  1.71- 1.60  |        17    |    2.013 ( 0.861)   |    0.729 ( 0.122)   |    3.164 ( 0.940)   |
  1.60- 1.36  |        17    |    1.781 ( 0.627)   |    0.709 ( 0.168)   |    3.061 ( 0.897)   |
  1.36- 1.23  |        17    |    1.996 ( 0.721)   |    0.763 ( 0.134)   |    2.874 ( 0.792)   |
  1.22- 1.14  |        17    |    1.870 ( 0.777)   |    0.714 ( 0.134)   |    2.367 ( 1.051)   |
  1.14- 1.04  |        17    |    1.752 ( 0.548)   |    0.735 ( 0.078)   |    2.777 ( 1.188)   |
  1.04- 0.91  |        17    |    1.628 ( 0.719)   |    0.727 ( 0.134)   |    3.303 ( 0.654)   |
  0.91- 0.74  |        21    |    1.514 ( 0.420)   |    0.712 ( 0.099)   |    2.504 ( 1.020)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       174    |    1.768 ( 0.682)   |    0.736 ( 0.118)   |    2.964 ( 0.981)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
UB fit with 171 obs out of 174 (total:174,skipped:0) (98.28%)
   UB - matrix:
       0.094908    0.057543   -0.043996   (  0.000064    0.000050    0.000021 )
      -0.068019   -0.138799   -0.029721   (  0.000073    0.000057    0.000024 )
      -0.141360    0.105245   -0.015061   (  0.000065    0.000051    0.000021 )
   M - matrix:
       0.033617    0.000025   -0.000025   (  0.000024    0.000016    0.000005 )
       0.000025    0.033653    0.000009   (  0.000016    0.000020    0.000005 )
      -0.000025    0.000009    0.003046   (  0.000005    0.000005    0.000002 )
    unit cell:
       3.8686(13)  3.8665(14) 12.852(5)       
      90.05(3)    89.86(3)    90.04(3)  
      V = 192.24(12) 
OTKP changes: 172 1 1 1 
OTKP changes: 172 1 1 1 
OTKP changes: 172 1 1 1 
   No constraint
   UB - matrix:
       0.094915    0.057489   -0.044000   (  0.000061    0.000048    0.000020 )
      -0.068006   -0.138848   -0.029726   (  0.000070    0.000055    0.000023 )
      -0.141331    0.105228   -0.015063   (  0.000063    0.000049    0.000020 )
   M - matrix:
       0.033608    0.000027   -0.000026   (  0.000023    0.000015    0.000005 )
       0.000027    0.033657    0.000013   (  0.000015    0.000019    0.000005 )
      -0.000026    0.000013    0.003046   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094915    0.057489   -0.044000   (  0.000061    0.000048    0.000020 )
      -0.068006   -0.138848   -0.029726   (  0.000070    0.000055    0.000023 )
      -0.141331    0.105228   -0.015063   (  0.000063    0.000049    0.000020 )
   M - matrix:
       0.033640    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033640    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
UB fit with 172 obs out of 174 (total:174,skipped:0) (98.85%)
    unit cell:
       3.8691(13)  3.8663(13) 12.851(4)       
      90.07(3)    89.85(3)    90.05(3)  
      V = 192.24(11) 
    unit cell:
       3.8696(3)  3.8696(3) 12.838(2)       
      90.0       90.0       90.0      
      V = 192.24(4) 

*** 3D peak analysis started - run 6 (2nd cycle) ***
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 718 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094915    0.057489   -0.044000   (  0.000061    0.000048    0.000020 )
      -0.068006   -0.138848   -0.029726   (  0.000070    0.000055    0.000023 )
      -0.141331    0.105228   -0.015063   (  0.000063    0.000049    0.000020 )
   M - matrix:
       0.033608    0.000027   -0.000026   (  0.000023    0.000015    0.000005 )
       0.000027    0.033657    0.000013   (  0.000015    0.000019    0.000005 )
      -0.000026    0.000013    0.003046   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094915    0.057489   -0.044000   (  0.000061    0.000048    0.000020 )
      -0.068006   -0.138848   -0.029726   (  0.000070    0.000055    0.000023 )
      -0.141331    0.105228   -0.015063   (  0.000063    0.000049    0.000020 )
   M - matrix:
       0.033640    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033640    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
UB fit with 172 obs out of 174 (total:174,skipped:0) (98.85%)
    unit cell:
       3.8691(13)  3.8663(13) 12.851(4)       
      90.07(3)    89.85(3)    90.05(3)  
      V = 192.24(11) 
    unit cell:
       3.8696(3)  3.8696(3) 12.838(2)       
      90.0       90.0       90.0      
      V = 192.24(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094915    0.057489   -0.044000   (  0.000061    0.000048    0.000020 )
      -0.068006   -0.138848   -0.029726   (  0.000070    0.000055    0.000023 )
      -0.141331    0.105228   -0.015063   (  0.000063    0.000049    0.000020 )
   M - matrix:
       0.033608    0.000027   -0.000026   (  0.000023    0.000015    0.000005 )
       0.000027    0.033657    0.000013   (  0.000015    0.000019    0.000005 )
      -0.000026    0.000013    0.003046   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094915    0.057489   -0.044000   (  0.000061    0.000048    0.000020 )
      -0.068006   -0.138848   -0.029726   (  0.000070    0.000055    0.000023 )
      -0.141331    0.105228   -0.015063   (  0.000063    0.000049    0.000020 )
   M - matrix:
       0.033640    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033640    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003056   (  0.000000    0.000000    0.000001 )
UB fit with 172 obs out of 174 (total:174,skipped:0) (98.85%)
    unit cell:
       3.8691(13)  3.8663(13) 12.851(4)       
      90.07(3)    89.85(3)    90.05(3)  
      V = 192.24(11) 
    unit cell:
       3.8696(3)  3.8696(3) 12.838(2)       
      90.0       90.0       90.0      
      V = 192.24(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=80, end=104,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_80.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_80.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_80.rpb
93 of 263 peaks identified as outliers and rejected
170 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
170 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6.tabbin file
170 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-13.0  |        98    |    1.321 ( 0.499)   |    0.820 ( 0.095)   |    3.511 ( 0.863)   |
 13.1-18.4  |        98    |    1.463 ( 0.602)   |    0.811 ( 0.098)   |    3.351 ( 1.005)   |
 18.4-23.1  |        98    |    1.403 ( 0.614)   |    0.781 ( 0.110)   |    3.111 ( 0.911)   |
 23.1-26.0  |        98    |    1.354 ( 0.505)   |    0.724 ( 0.103)   |    3.101 ( 1.099)   |
 26.0-29.2  |        98    |    1.433 ( 0.571)   |    0.698 ( 0.108)   |    3.092 ( 1.043)   |
 29.2-32.2  |        98    |    1.494 ( 0.549)   |    0.684 ( 0.103)   |    2.902 ( 0.996)   |
 32.2-34.9  |        98    |    1.397 ( 0.655)   |    0.645 ( 0.117)   |    2.940 ( 1.085)   |
 34.9-37.9  |        98    |    1.441 ( 0.551)   |    0.654 ( 0.116)   |    2.783 ( 1.127)   |
 37.9-41.6  |        98    |    1.551 ( 0.635)   |    0.619 ( 0.100)   |    2.834 ( 1.136)   |
 41.7-49.7  |       102    |    1.420 ( 0.568)   |    0.568 ( 0.111)   |    2.581 ( 0.935)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |       984    |    1.428 ( 0.581)   |    0.700 ( 0.133)   |    3.019 ( 1.056)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0024 b=0.94
 e2 dimension: a=-0.0120 b=1.38
 e3 dimension: a=-0.0060 b=1.24

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3604 lp-corr:      3131
Maximum peak integral for reflections I/sig<=    100 - raw:    398443 lp-corr:    138206
Maximum peak integral for reflections I/sig<=  10000 - raw:   1277428 lp-corr:    392604
PROFFITPEAK - Finished at Mon May 08 20:40:50 2017
PROFFITMAIN - Started at Mon May 08 20:40:50 2017
OTKP changes: 981 2 6 4 
OTKP changes: 981 2 6 4 
OTKP changes: 981 2 6 4 
   No constraint
   UB - matrix:
       0.095110    0.057471   -0.043779   (  0.000023    0.000023    0.000009 )
      -0.067541   -0.138662   -0.029717   (  0.000024    0.000024    0.000009 )
      -0.141440    0.105002   -0.015263   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033613   -0.000020    0.000002   (  0.000008    0.000006    0.000002 )
      -0.000020    0.033555    0.000002   (  0.000006    0.000009    0.000002 )
       0.000002    0.000002    0.003033   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095110    0.057471   -0.043779   (  0.000023    0.000023    0.000009 )
      -0.067541   -0.138662   -0.029717   (  0.000024    0.000024    0.000009 )
      -0.141440    0.105002   -0.015263   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033572    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033572    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003037   (  0.000000    0.000000    0.000001 )
UB fit with 982 obs out of 984 (total:984,skipped:0) (99.80%)
    unit cell:
       3.8688(5)  3.8721(5) 12.8801(19)       
      90.011(12) 90.011(11) 89.966(11)  
      V = 192.95(5) 
    unit cell:
       3.87172(15)  3.87172(15) 12.8717(13)       
      90.0         90.0         90.0        
      V = 192.95(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed

*** 3D integration started - run 6 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
UB fit with 169 obs out of 170 (total:170,skipped:0) (99.41%)
   UB - matrix:
       0.094860    0.057254   -0.043994   (  0.000058    0.000046    0.000019 )
      -0.067996   -0.138923   -0.029687   (  0.000067    0.000053    0.000022 )
      -0.141457    0.105198   -0.015073   (  0.000066    0.000052    0.000021 )
   M - matrix:
       0.033632   -0.000004   -0.000022   (  0.000023    0.000015    0.000005 )
      -0.000004    0.033644    0.000020   (  0.000015    0.000019    0.000005 )
      -0.000022    0.000020    0.003044   (  0.000005    0.000005    0.000002 )
    unit cell:
       3.8677(13)  3.8670(13) 12.856(4)       
      90.11(3)    89.87(3)    89.99(3)  
      V = 192.28(11) 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
   No constraint
   UB - matrix:
       0.095012    0.057386   -0.044081   (  0.000055    0.000044    0.000018 )
      -0.068182   -0.139254   -0.029713   (  0.000067    0.000053    0.000022 )
      -0.141682    0.105296   -0.015109   (  0.000063    0.000050    0.000021 )
   M - matrix:
       0.033750    0.000028   -0.000022   (  0.000023    0.000015    0.000005 )
       0.000028    0.033772    0.000017   (  0.000015    0.000019    0.000005 )
      -0.000022    0.000017    0.003054   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.095012    0.057386   -0.044081   (  0.000055    0.000044    0.000018 )
      -0.068182   -0.139254   -0.029713   (  0.000067    0.000053    0.000022 )
      -0.141682    0.105296   -0.015109   (  0.000063    0.000050    0.000021 )
   M - matrix:
       0.033737    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033737    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003065   (  0.000000    0.000000    0.000001 )
UB fit with 169 obs out of 170 (total:170,skipped:0) (99.41%)
    unit cell:
       3.8609(13)  3.8597(13) 12.835(4)       
      90.10(3)    89.88(3)    90.05(3)  
      V = 191.26(11) 
    unit cell:
       3.8630(4)  3.8630(4) 12.816(3)       
      90.0       90.0       90.0      
      V = 191.26(5) 
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
HKL list info: 776 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095012    0.057386   -0.044081   (  0.000055    0.000044    0.000018 )
      -0.068182   -0.139254   -0.029713   (  0.000067    0.000053    0.000022 )
      -0.141682    0.105296   -0.015109   (  0.000063    0.000050    0.000021 )
   M - matrix:
       0.033750    0.000028   -0.000022   (  0.000023    0.000015    0.000005 )
       0.000028    0.033772    0.000017   (  0.000015    0.000019    0.000005 )
      -0.000022    0.000017    0.003054   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.095012    0.057386   -0.044081   (  0.000055    0.000044    0.000018 )
      -0.068182   -0.139254   -0.029713   (  0.000067    0.000053    0.000022 )
      -0.141682    0.105296   -0.015109   (  0.000063    0.000050    0.000021 )
   M - matrix:
       0.033737    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033737    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003065   (  0.000000    0.000000    0.000001 )
UB fit with 169 obs out of 170 (total:170,skipped:0) (99.41%)
    unit cell:
       3.8609(13)  3.8597(13) 12.835(4)       
      90.10(3)    89.88(3)    90.05(3)  
      V = 191.26(11) 
    unit cell:
       3.8630(4)  3.8630(4) 12.816(3)       
      90.0       90.0       90.0      
      V = 191.26(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095012    0.057386   -0.044081   (  0.000055    0.000044    0.000018 )
      -0.068182   -0.139254   -0.029713   (  0.000067    0.000053    0.000022 )
      -0.141682    0.105296   -0.015109   (  0.000063    0.000050    0.000021 )
   M - matrix:
       0.033750    0.000028   -0.000022   (  0.000023    0.000015    0.000005 )
       0.000028    0.033772    0.000017   (  0.000015    0.000019    0.000005 )
      -0.000022    0.000017    0.003054   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.095012    0.057386   -0.044081   (  0.000055    0.000044    0.000018 )
      -0.068182   -0.139254   -0.029713   (  0.000067    0.000053    0.000022 )
      -0.141682    0.105296   -0.015109   (  0.000063    0.000050    0.000021 )
   M - matrix:
       0.033737    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033737    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003065   (  0.000000    0.000000    0.000001 )
UB fit with 169 obs out of 170 (total:170,skipped:0) (99.41%)
    unit cell:
       3.8609(13)  3.8597(13) 12.835(4)       
      90.10(3)    89.88(3)    90.05(3)  
      V = 191.26(11) 
    unit cell:
       3.8630(4)  3.8630(4) 12.816(3)       
      90.0       90.0       90.0      
      V = 191.26(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 6) *******
   No constraint
   UB - matrix:
       0.095012    0.057386   -0.044081   (  0.000055    0.000044    0.000018 )
      -0.068182   -0.139254   -0.029713   (  0.000067    0.000053    0.000022 )
      -0.141682    0.105296   -0.015109   (  0.000063    0.000050    0.000021 )
   M - matrix:
       0.033750    0.000028   -0.000022   (  0.000023    0.000015    0.000005 )
       0.000028    0.033772    0.000017   (  0.000015    0.000019    0.000005 )
      -0.000022    0.000017    0.003054   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.095012    0.057386   -0.044081   (  0.000055    0.000044    0.000018 )
      -0.068182   -0.139254   -0.029713   (  0.000067    0.000053    0.000022 )
      -0.141682    0.105296   -0.015109   (  0.000063    0.000050    0.000021 )
   M - matrix:
       0.033737    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033737    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003065   (  0.000000    0.000000    0.000001 )
UB fit with 169 obs out of 170 (total:170,skipped:0) (99.41%)
    unit cell:
       3.8609(13)  3.8597(13) 12.835(4)       
      90.10(3)    89.88(3)    90.05(3)  
      V = 191.26(11) 
    unit cell:
       3.8630(4)  3.8630(4) 12.816(3)       
      90.0       90.0       90.0      
      V = 191.26(5) 
*** End best per run unit cell (run 6) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -56.94 ph=    -30.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=104, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=80, end=104,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_80.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_6_80.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_6_80.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095222    0.057583   -0.043850   (  0.000024    0.000024    0.000009 )
      -0.067643   -0.138918   -0.029758   (  0.000026    0.000027    0.000010 )
      -0.141637    0.105133   -0.015275   (  0.000024    0.000024    0.000009 )
   M - matrix:
       0.033704   -0.000011    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000011    0.033667    0.000003   (  0.000006    0.000009    0.000002 )
       0.000001    0.000003    0.003042   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095222    0.057583   -0.043850   (  0.000024    0.000024    0.000009 )
      -0.067643   -0.138918   -0.029758   (  0.000026    0.000027    0.000010 )
      -0.141637    0.105133   -0.015275   (  0.000024    0.000024    0.000009 )
   M - matrix:
       0.033662    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033662    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003049   (  0.000000    0.000000    0.000001 )
UB fit with 982 obs out of 984 (total:984,skipped:0) (99.80%)
    unit cell:
       3.8636(5)  3.8657(6) 12.861(2)        
      90.017(12) 90.005(12) 89.982(12) 
      V = 192.08(5) 
    unit cell:
       3.8666(2)  3.8666(2) 12.848(2)       
      90.0       90.0       90.0      
      V = 192.08(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
2968 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:40:57 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1236.5745 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-14838.8965 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      208     519     737     918    1039    1426    1966    2488    2813    2943    2967
Percent      7.0    17.5    24.8    30.9    35.0    48.1    66.3    83.9    94.8    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2964     99.87 (completely separated)
 10- 20            4      0.13
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2968    100.00%
Overall                   0.15% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    452220           296       1066215.97          72.63     100.00
    451530-    209047           296        302336.13          36.55     100.00
    208705-    111304           296        146803.51          23.50     100.00
    111249-     64852           296         86085.24          15.94     100.00
     64673-     38487           296         50363.98          10.78     100.00
     38423-     22120           296         29861.20           7.64      97.97
     22115-     11188           296         16420.47           4.61      66.55
     11149-      5355           296          7925.66           2.39      25.68
      5353-      1295           296          3243.83           1.00       2.03
      1286-    -14839           303         -1522.85          -0.32       0.00
------------------------------------------------------------------------------------
   4926351-    -14839          2967        170366.82          17.43      69.06
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           296        543914.24          47.69       86.15
      1.87-      1.60           296        224040.81          26.26       83.78
      1.60-      1.34           296        271005.36          24.06       86.15
      1.34-      1.21           296        118540.92          15.44       70.27
      1.21-      1.10           296        191463.88          21.61       83.11
      1.10-      1.02           296        123477.75          14.75       84.80
      1.02-      0.93           296         77646.48           8.57       61.49
      0.93-      0.87           296         58501.31           6.80       51.01
      0.87-      0.82           296         65276.81           5.93       48.99
      0.82-      0.73           303         33048.00           3.52       35.64
------------------------------------------------------------------------------------
      6.41-      0.73          2967        170366.82          17.43       69.06
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:40:57 2017
Sorting 2967 observations
121 unique observations with >     7.00 F2/sig(F2)
2967 observations in 6 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
Total number of frames 545
Maximum number of 121 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2967 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      20     113
Total number of frames 113
Number of detector regions 16
Observations within the detector region: min=88 (region #14), max=296 (region #4), average=185.4
1638 observations >     7.00 F2/sig(F2)
1638 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      20     113
Total number of frames 113
Observations within the detector region: min=45 (region #14), max=160 (region #9), average=102.4
Removing 'redundancy=1' reflections
Average redundancy: 11.6 (Out of 1638 removed 10 = 1628, unique = 140)
1628 observations in 6 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      20     113
Total number of frames 113
Observations within the detector region: min=45 (region #14), max=159 (region #5), average=101.8
140 unique data precomputed (should be 140)
140 unique data with 1628 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 11.6 (Out of 1628 removed 0 = 1628, unique = 140)
140 unique data precomputed (should be 140)
140 unique data with 1628 observations
RMS deviation of equivalent data = 0.29804
Rint = 0.16435
8 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15328,  wR=   0.26322
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.15799,  wR=   0.26406,  Acormin=0.837,  Acormax=1.196, Acor_av=0.945
 F test:    Probability=0.000, F=     0.938
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.15056,  wR=   0.25703,  Acormin=0.748,  Acormax=1.298, Acor_av=0.952
 F test:    Probability=0.721, F=     1.031
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.14649,  wR=   0.25033,  Acormin=0.508,  Acormax=1.567, Acor_av=0.822
 F test:    Probability=0.940, F=     1.084
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.14074,  wR=   0.24232,  Acormin=0.515,  Acormax=1.560, Acor_av=0.827
 F test:    Probability=0.999, F=     1.173
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.14277,  wR=   0.24201,  Acormin=0.436,  Acormax=1.665, Acor_av=0.760
 F test:    Probability=0.000, F=     0.967
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.14747,  wR=   0.24053,  Acormin=0.397,  Acormax=1.987, Acor_av=0.743
 F test:    Probability=0.000, F=     0.905
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.14166,  wR=   0.23206,  Acormin=0.375,  Acormax=1.972, Acor_av=0.756
 F test:    Probability=0.000, F=     0.978
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.14488,  wR=   0.23045,  Acormin=0.338,  Acormax=1.949, Acor_av=0.694
 F test:    Probability=0.000, F=     0.931
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.15723,  wR=   0.24980,  Acormin=0.141,  Acormax=1.902, Acor_av=0.474
 F test:    Probability=0.000, F=     0.784
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.12889,  wR=   0.22025,  Acormin=0.294,  Acormax=2.050, Acor_av=0.672
 F test:    Probability=0.999, F=     1.170
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.14098,  wR=   0.22672,  Acormin=0.178,  Acormax=1.784, Acor_av=0.610
 F test:    Probability=0.000, F=     0.976
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.10797,  wR=   0.19934,  Acormin=0.159,  Acormax=0.556, Acor_av=0.283
 F test:    Probability=1.000, F=     1.656
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.10636,  wR=   0.19430,  Acormin=0.161,  Acormax=0.617, Acor_av=0.292
 F test:    Probability=1.000, F=     1.694
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.10429,  wR=   0.19101,  Acormin=0.151,  Acormax=0.608, Acor_av=0.297
 F test:    Probability=1.000, F=     1.743

Final absorption model (ne=4, no=1):
   Rint=   0.14074, Acormin=0.515, Acormax=1.560, Acor_av=0.827

Combined refinement in use
Rint:    0.17636
There are 113 active scales (one needs to be fixed)
Refinement control: frame scale #38 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00496
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 153 pars with 11781 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.29804
Using Levenberg-Marquardt:    0.00010
New wR=   0.17882
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16435 with corrections    0.12095
Rint for all data:        0.17636 with corrections    0.13376
4 observations identified as outliers and rejected
Cycle 2
wR=   0.16388
Using Levenberg-Marquardt:    0.00001
New wR=   0.15711
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16019 with corrections    0.11668
Rint for all data:        0.17636 with corrections    0.13331
1 observations identified as outliers and rejected
Cycle 3
wR=   0.15897
Using Levenberg-Marquardt:    0.00000
New wR=   0.15848
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16065 with corrections    0.12032
Rint for all data:        0.17636 with corrections    0.13687
0 observations identified as outliers and rejected
Cycle 4
wR=   0.15848
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.15547
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16065 with corrections    0.11762
Rint for all data:        0.17636 with corrections    0.13423
0 observations identified as outliers and rejected
Cycle 5
wR=   0.15547
Using Levenberg-Marquardt:    0.01000
New wR=   0.15508
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16065 with corrections    0.11576
Rint for all data:        0.17636 with corrections    0.13191
0 observations identified as outliers and rejected
Final wR=   0.15508
Final frame scales: Min=  0.8677 Max=  1.8992
Final detector scales: Min=  0.8758 Max=  1.0010
Final absorption correction factors: Amin=  0.1748 Amax=  1.7568
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-33139.4531 max=3719453.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=358.0293 max=42767.0469

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/6 frame:2/111
2967 reflections read from tmp file
507 reflections are rejected (492 as outliers, 15 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     20     20     17     12     16      9     24     35    112

Initial Chi^2=   2.17568
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.91609
Current error model SIG(F2)^2 = 310.26*I_RAW +  32.98*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97374
Current error model SIG(F2)^2 = 248.01*I_RAW +  69.03*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99697
Current error model SIG(F2)^2 = 235.83*I_RAW +  74.34*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99956
Current error model SIG(F2)^2 = 234.25*I_RAW +  75.24*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99993
Current error model SIG(F2)^2 = 234.01*I_RAW +  75.38*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99993
Final error model SIG(F2)^2 = 234.01*I_RAW +  75.38*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3719454-    434829           296        930496.32          31.29     100.00
    433476-    188743           296        287970.58          15.43     100.00
    188629-    106826           296        135615.21          10.98     100.00
    106521-     60235           296         82899.13           7.60     100.00
     60189-     37627           296         47825.48           5.53      97.97
     37558-     22468           296         29360.58           4.28      80.41
     22389-     11088           296         16251.72           3.00      41.55
     11056-      5231           296          7849.32           1.90       6.08
      5213-      1206           296          3203.97           1.08       0.68
      1204-    -33139           303         -1676.15          -0.38       0.00
------------------------------------------------------------------------------------
   3719454-    -33139          2967        153612.38           8.05      62.52
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           296        456100.04          20.86       85.14
      1.87-      1.60           296        216157.41          11.78       76.01
      1.60-      1.34           296        242991.29          10.92       80.41
      1.34-      1.21           296        109898.98           7.12       65.20
      1.21-      1.10           296        175873.52           9.86       78.38
      1.10-      1.02           296        116559.99           6.99       74.66
      1.02-      0.93           296         74153.47           4.30       55.07
      0.93-      0.87           296         54139.92           3.52       45.27
      0.87-      0.82           296         60981.85           3.19       38.51
      0.82-      0.73           303         32139.97           2.10       27.39
------------------------------------------------------------------------------------
      6.41-      0.73          2967        153612.38           8.05       62.52
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           296        456100.04          20.86       85.14
      6.41-      1.60           592        336128.73          16.32       80.57
      6.41-      1.34           888        305082.91          14.52       80.52
      6.41-      1.21          1184        256286.93          12.67       76.69
      6.41-      1.10          1480        240204.25          12.11       77.03
      6.41-      1.02          1776        219596.87          11.26       76.63
      6.41-      0.93          2072        198819.25          10.26       73.55
      6.41-      0.87          2368        180734.33           9.42       70.02
      6.41-      0.82          2664        167428.50           8.73       66.52
      6.41-      0.73          2967        153612.38           8.05       62.52
------------------------------------------------------------------------------------
      6.41-      0.73          2967        153612.38           8.05       62.52
 
Scale applied to data: s=0.269 (maximum obs:3719453.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.132; Rsigma      0.071:  data 2967  -> merged 281
With outlier rejection...
Rint      0.116; Rsigma      0.071:  data 2927  -> merged 281
Rejected total: 40, method kkm 30, method Blessing 10

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.848), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727291, 6.424041


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.83 -    1.87       20       21    16.40    95.24      328
   1.85 -    1.43       21       21    20.33   100.00      427
   1.43 -    1.24       21       21    15.67   100.00      329
   1.23 -    1.14       21       21    15.52   100.00      326
   1.12 -    1.04       21       21    13.48   100.00      283
   1.04 -    0.96       21       21    10.62   100.00      223
   0.96 -    0.92       21       21     9.67   100.00      203
   0.92 -    0.88       21       21     9.57   100.00      201
   0.88 -    0.85       21       21     8.76   100.00      184
   0.84 -    0.80       29       29     8.21   100.00      238
 ---------------------------------------------------------------
  12.83 -    0.80      217      218    12.64    99.54     2742
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:40:58 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.863582   3.865700  12.860972  90.0169  90.0050  89.9819 

    2927 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.98


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1461   1464   1441   1467   2183   1956   1964   2927


N (int>3sigma) =      0    911    926    981    815   1409   1207   1213   1822


Mean intensity =    0.0   42.0   41.2   29.4   16.8   37.6   42.3   42.1   40.8


Mean int/sigma =    0.0    8.3    8.2    7.4    4.8    8.0    8.0    8.0    8.0

Lattice type: P chosen          Volume:       192.08

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.866   12.861   89.98   89.99   89.98 

Niggli form:     a.a =    14.927      b.b =    14.944      c.c =   165.405
                 b.c =     0.015      a.c =     0.004      a.b =     0.005 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.023    TETRAGONAL P-lattice R(int) = 0.116 [  2646] Vol =    192.1
Cell:    3.864   3.866  12.861   89.98   89.99   89.98    Volume:       192.08
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.024  ORTHORHOMBIC C-lattice R(int) = 0.116 [  2606] Vol =    384.2
Cell:    5.466   5.465  12.861   89.99   89.98   89.97    Volume:       384.17
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.016  ORTHORHOMBIC P-lattice R(int) = 0.115 [  2586] Vol =    192.1
Cell:    3.864   3.866  12.861   89.98   89.99   89.98    Volume:       192.08
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.019    MONOCLINIC C-lattice R(int) = 0.113 [  2381] Vol =    192.1
Cell:    5.466   5.465  12.861   89.99   90.02   90.03    Volume:       384.17
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.022    MONOCLINIC C-lattice R(int) = 0.113 [  2381] Vol =    192.1
Cell:    5.466   5.465  12.861   90.01   90.02   89.97    Volume:       384.17
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.015    MONOCLINIC P-lattice R(int) = 0.113 [  2369] Vol =    192.1
Cell:    3.864   3.866  12.861   90.02   90.00   89.98    Volume:       192.08
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.015    MONOCLINIC P-lattice R(int) = 0.113 [  2412] Vol =    192.1
Cell:    3.864  12.861   3.866   89.98   90.02   90.00    Volume:       192.08
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.006    MONOCLINIC P-lattice R(int) = 0.111 [  2363] Vol =    192.1
Cell:    3.866   3.864  12.861   90.00   90.02   89.98    Volume:       192.08
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.106 [  1998] Vol =    192.1
Cell:    3.864   3.866  12.861   89.98   89.99   89.98    Volume:       192.08
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1461   1464   1441   1467   2183   1964   1956   2927


N (int>3sigma) =      0    911    926    981    815   1409   1213   1207   1822


Mean intensity =    0.0   42.0   41.2   29.4   16.8   37.6   42.1   42.3   40.8


Mean int/sigma =    0.0    8.3    8.2    7.4    4.8    8.0    8.0    8.0    8.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.086 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        26    39    78    23   472   441   447   310
 N I>3s   16    25     0     0   352   291   277   183
 <I>    56.1  49.1  -0.0   0.2  40.4  48.4  20.1  31.3
 <I/s>   8.1   8.7   0.1   0.2  10.1  10.3   5.7   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.116     2579
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.117     2651

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.863582   3.865700  12.860972  89.9831  89.9950  89.9819
ZERR    1.00   0.000551   0.000579   0.001995   0.0124   0.0121   0.0119
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3315137-  305959      410      394       28   14.1    773582.59    28.06    0.089    0.105
   296422-  124927      318      312       28   11.1    206440.48    12.73    0.141    0.171
   120359-   73365      385      379       28   13.5    101497.14     8.66    0.149    0.196
    71556-   45197      262      256       28    9.1     55624.93     6.24    0.179    0.217
    43213-   28863      294      291       28   10.4     35274.12     4.07    0.259    0.306
    28615-   16608      289      289       28   10.3     23274.86     3.83    0.272    0.330
    16298-    8629      257      256       28    9.1     11988.15     2.45    0.282    0.375
     8313-    3752      274      274       28    9.8      5548.12     1.47    0.439    0.679
     3324-     752      242      241       28    8.6      1955.26     0.55    0.782    1.326
      751-  -11553      236      235       29    8.1      -224.46    -0.04    0.976    3.876
------------------------------------------------------------------------------------------
  3315137-  -11553     2967     2927      281   10.4    151659.44     7.98    0.116    0.147
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      485      478       28            17.1    382372.16    18.02    0.088    0.109     0.033
1.67-1.28      513      507       28            18.1    180383.91     9.37    0.102    0.108     0.059
1.27-1.12      439      436       28            15.6    153735.27     8.52    0.140    0.179     0.075
1.10-1.02      377      371       28            13.3    112258.14     6.97    0.146    0.190     0.101
1.01-0.93      268      267       28             9.5     79240.60     4.40    0.206    0.230     0.130
0.93-0.88      277      271       28             9.7     47650.89     3.33    0.171    0.223     0.188
0.88-0.83      258      252       29             8.7     61440.14     3.41    0.112    0.104     0.155
0.83-0.78      203      202       28             7.2     31180.36     2.04    0.211    0.263     0.260
0.78-0.76       84       80       28             2.9     35073.34     2.33    0.215    0.230     0.277
0.76-0.73       63       63       28             2.3     37213.70     2.43    0.173    0.209     0.253
------------------------------------------------------------------------------------------------------
 inf-0.73     2967     2927      281            10.4    151659.44     7.98    0.116    0.147     0.071
 inf-0.80     2777     2742      217            12.6    159739.71     8.36    0.115    0.142     0.068
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      478       29       28   96.6     17.1    382372.16    77.51    0.088    0.009
1.67-1.28      507       28       28  100.0     18.1    180383.91    39.31    0.102    0.017
1.27-1.12      436       28       28  100.0     15.6    153735.27    33.35    0.140    0.023
1.10-1.02      371       28       28  100.0     13.3    112258.14    25.31    0.146    0.030
1.01-0.93      267       28       28  100.0      9.5     79240.60    13.57    0.206    0.041
0.93-0.88      271       28       28  100.0      9.7     47650.89    10.43    0.171    0.066
0.88-0.83      252       29       29  100.0      8.7     61440.14     9.66    0.112    0.048
0.83-0.78      202       28       28  100.0      7.2     31180.36     5.57    0.211    0.107
0.78-0.76       80       28       28  100.0      2.9     35073.34     4.10    0.215    0.169
0.76-0.73       63       36       28   77.8      2.3     37213.70     4.09    0.173    0.154
--------------------------------------------------------------------------------------------
 inf-0.73     2927      290      281   96.9     10.4    151659.44    31.26    0.116    0.032
 inf-0.80     2742      218      217   99.5     12.6    159739.71    33.09    0.115    0.024
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095222    0.057583   -0.043850   (  0.000024    0.000024    0.000009 )
      -0.067643   -0.138918   -0.029758   (  0.000026    0.000027    0.000010 )
      -0.141637    0.105133   -0.015275   (  0.000024    0.000024    0.000009 )
   M - matrix:
       0.033704   -0.000011    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000011    0.033667    0.000003   (  0.000006    0.000009    0.000002 )
       0.000001    0.000003    0.003042   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095222    0.057583   -0.043850   (  0.000024    0.000024    0.000009 )
      -0.067643   -0.138918   -0.029758   (  0.000026    0.000027    0.000010 )
      -0.141637    0.105133   -0.015275   (  0.000024    0.000024    0.000009 )
   M - matrix:
       0.033662    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033662    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003049   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8636(5)  3.8657(6) 12.861(2)        
      90.017(12) 90.005(12) 89.982(12) 
      V = 192.08(5) 
    unit cell:
       3.8666(2)  3.8666(2) 12.848(2)       
      90.0       90.0       90.0      
      V = 192.08(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1236.5745 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-14838.8965 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      416    1038    1474    1836    2078    2852    3932    4976    5626    5886    5934
Percent      7.0    17.5    24.8    30.9    35.0    48.1    66.3    83.9    94.8    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2964     99.87 (completely separated)
 10- 20            4      0.13
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2968    100.00%
Overall                   0.15% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    452220           296       1066215.97          72.63     100.00
    451530-    209047           296        302336.13          36.55     100.00
    208705-    111304           296        146803.51          23.50     100.00
    111249-     64852           296         86085.24          15.94     100.00
     64673-     38487           296         50363.98          10.78     100.00
     38423-     22120           296         29861.20           7.64      97.97
     22115-     11188           296         16420.47           4.61      66.55
     11149-      5355           296          7925.66           2.39      25.68
      5353-      1295           296          3243.83           1.00       2.03
      1286-    -14839           303         -1522.85          -0.32       0.00
------------------------------------------------------------------------------------
   4926351-    -14839          2967        170366.82          17.43      69.06
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           296        543914.24          47.69       86.15
      1.87-      1.60           296        224040.81          26.26       83.78
      1.60-      1.34           296        271005.36          24.06       86.15
      1.34-      1.21           296        118540.92          15.44       70.27
      1.21-      1.10           296        191463.88          21.61       83.11
      1.10-      1.02           296        123477.75          14.75       84.80
      1.02-      0.93           296         77646.48           8.57       61.49
      0.93-      0.87           296         58501.31           6.80       51.01
      0.87-      0.82           296         65276.81           5.93       48.99
      0.82-      0.73           303         33048.00           3.52       35.64
------------------------------------------------------------------------------------
      6.41-      0.73          2967        170366.82          17.43       69.06
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:40:58 2017
Sorting 2967 observations
91 unique observations with >     7.00 F2/sig(F2)
2967 observations in 6 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
Total number of frames 545
Maximum number of 91 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
2967 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
Total number of frames 94
Number of detector regions 16
Observations within the detector region: min=88 (region #14), max=296 (region #4), average=185.4
1638 observations >     7.00 F2/sig(F2)
1638 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
Total number of frames 94
Observations within the detector region: min=45 (region #14), max=160 (region #9), average=102.4
Removing 'redundancy=1' reflections
Average redundancy: 15.2 (Out of 1638 removed 7 = 1631, unique = 107)
1631 observations in 6 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
Total number of frames 94
Observations within the detector region: min=45 (region #14), max=159 (region #5), average=101.9
107 unique data precomputed (should be 107)
107 unique data with 1631 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 15.2 (Out of 1631 removed 0 = 1631, unique = 107)
107 unique data precomputed (should be 107)
107 unique data with 1631 observations
RMS deviation of equivalent data = 0.30437
Rint = 0.16468
8 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15406,  wR=   0.26421
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.15842,  wR=   0.26516,  Acormin=0.839,  Acormax=1.193, Acor_av=0.946
 F test:    Probability=0.000, F=     0.943
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.15113,  wR=   0.25811,  Acormin=0.748,  Acormax=1.293, Acor_av=0.953
 F test:    Probability=0.740, F=     1.034
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.14780,  wR=   0.25243,  Acormin=0.504,  Acormax=1.564, Acor_av=0.823
 F test:    Probability=0.924, F=     1.077
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.14213,  wR=   0.24422,  Acormin=0.511,  Acormax=1.555, Acor_av=0.827
 F test:    Probability=0.998, F=     1.162
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.14458,  wR=   0.24515,  Acormin=0.436,  Acormax=1.655, Acor_av=0.755
 F test:    Probability=0.000, F=     0.962
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.14912,  wR=   0.24211,  Acormin=0.393,  Acormax=1.990, Acor_av=0.742
 F test:    Probability=0.000, F=     0.902
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.14326,  wR=   0.23342,  Acormin=0.371,  Acormax=1.979, Acor_av=0.754
 F test:    Probability=0.000, F=     0.976
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.14757,  wR=   0.23296,  Acormin=0.329,  Acormax=1.943, Acor_av=0.688
 F test:    Probability=0.000, F=     0.915
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.16075,  wR=   0.25323,  Acormin=0.129,  Acormax=1.901, Acor_av=0.465
 F test:    Probability=0.000, F=     0.766
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.13088,  wR=   0.22131,  Acormin=0.289,  Acormax=2.031, Acor_av=0.670
 F test:    Probability=0.998, F=     1.158
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.14411,  wR=   0.22863,  Acormin=0.173,  Acormax=1.770, Acor_av=0.607
 F test:    Probability=0.000, F=     0.953
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.10854,  wR=   0.20054,  Acormin=0.152,  Acormax=0.525, Acor_av=0.272
 F test:    Probability=1.000, F=     1.672
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.10723,  wR=   0.19570,  Acormin=0.157,  Acormax=0.597, Acor_av=0.281
 F test:    Probability=1.000, F=     1.701
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.10522,  wR=   0.19261,  Acormin=0.150,  Acormax=0.588, Acor_av=0.285
 F test:    Probability=1.000, F=     1.748

Final absorption model (ne=4, no=1):
   Rint=   0.14213, Acormin=0.511, Acormax=1.555, Acor_av=0.827

Combined refinement in use
Rint:    0.17723
There are 94 active scales (one needs to be fixed)
Refinement control: frame scale #48 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00495
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 134 pars with 9045 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.30437
Using Levenberg-Marquardt:    0.00010
New wR=   0.18294
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16468 with corrections    0.12447
Rint for all data:        0.17723 with corrections    0.13752
5 observations identified as outliers and rejected
Cycle 2
wR=   0.16333
Using Levenberg-Marquardt:    0.00001
New wR=   0.15586
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15904 with corrections    0.11106
Rint for all data:        0.17723 with corrections    0.12957
1 observations identified as outliers and rejected
Cycle 3
wR=   0.15487
Using Levenberg-Marquardt:    0.00000
New wR=   0.15076
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15777 with corrections    0.10690
Rint for all data:        0.17723 with corrections    0.12644
0 observations identified as outliers and rejected
Cycle 4
wR=   0.15076
Using Levenberg-Marquardt:    0.00000
New wR=   0.15016
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15777 with corrections    0.10655
Rint for all data:        0.17723 with corrections    0.12613
0 observations identified as outliers and rejected
Cycle 5
wR=   0.15016
Using Levenberg-Marquardt:    0.00000
New wR=   0.14955
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15777 with corrections    0.10636
Rint for all data:        0.17723 with corrections    0.12590
0 observations identified as outliers and rejected
Final wR=   0.14955
Final frame scales: Min=  0.8795 Max=  1.7031
Final detector scales: Min=  0.8816 Max=  1.0000
Final absorption correction factors: Amin=  0.3750 Amax=  1.6350
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-13921.5693 max=3703597.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=369.1577 max=27775.9570

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/6 frame:2/111
2967 reflections read from tmp file
510 reflections are rejected (503 as outliers, 7 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     12     12     10     17      5     11     12     16    103

Initial Chi^2=   1.92237
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.98341
Current error model SIG(F2)^2 = 241.96*I_RAW +  55.16*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99515
Current error model SIG(F2)^2 = 228.31*I_RAW +  66.00*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99922
Current error model SIG(F2)^2 = 225.50*I_RAW +  67.86*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99987
Current error model SIG(F2)^2 = 225.02*I_RAW +  68.19*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99987
Final error model SIG(F2)^2 = 225.02*I_RAW +  68.19*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3703597-    442581           296        959097.61          31.91     100.00
    440668-    192801           296        291201.15          15.90     100.00
    192384-    108112           296        137138.31          11.09     100.00
    108068-     60708           296         84008.03           7.73     100.00
     60689-     37638           296         48411.20           5.70      99.66
     37625-     22670           296         29522.56           4.32      81.08
     22643-     11061           296         16292.57           3.09      43.92
     11041-      5292           296          7958.33           1.95       5.74
      5282-      1300           296          3239.29           1.11       1.01
      1285-    -13922           303         -1600.24          -0.39       0.00
------------------------------------------------------------------------------------
   3703597-    -13922          2967        157151.46           8.22      62.99
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           296        472887.37          21.28       85.14
      1.87-      1.60           296        218041.19          12.02       76.01
      1.60-      1.34           296        252087.69          11.15       81.42
      1.34-      1.21           296        111403.53           7.27       65.88
      1.21-      1.10           296        179572.27          10.06       78.38
      1.10-      1.02           296        118316.60           7.14       74.66
      1.02-      0.93           296         75440.22           4.40       56.08
      0.93-      0.87           296         54467.18           3.60       46.28
      0.87-      0.82           296         60389.02           3.26       38.85
      0.82-      0.73           303         31872.15           2.15       28.05
------------------------------------------------------------------------------------
      6.41-      0.73          2967        157151.46           8.22       62.99
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           296        472887.37          21.28       85.14
      6.41-      1.60           592        345464.28          16.65       80.57
      6.41-      1.34           888        314338.75          14.82       80.86
      6.41-      1.21          1184        263604.95          12.93       77.11
      6.41-      1.10          1480        246798.41          12.36       77.36
      6.41-      1.02          1776        225384.78          11.49       76.91
      6.41-      0.93          2072        203964.13          10.48       73.94
      6.41-      0.87          2368        185277.01           9.62       70.48
      6.41-      0.82          2664        171400.57           8.91       66.97
      6.41-      0.73          2967        157151.46           8.22       62.99
------------------------------------------------------------------------------------
      6.41-      0.73          2967        157151.46           8.22       62.99
 
Scale applied to data: s=0.270 (maximum obs:3703597.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.126; Rsigma      0.068:  data 2967  -> merged 205
With outlier rejection...
Rint      0.115; Rsigma      0.069:  data 2944  -> merged 205
Rejected total: 23, method kkm 12, method Blessing 11

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.848), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727291, 6.424047


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.83 -    2.14       15       16    15.53    93.75      233
   2.08 -    1.60       16       16    24.56   100.00      393
   1.54 -    1.29       16       16    21.38   100.00      342
   1.28 -    1.18       16       16    21.56   100.00      345
   1.17 -    1.07       16       16    17.44   100.00      279
   1.06 -    0.97       16       16    18.31   100.00      293
   0.97 -    0.93       16       16    14.00   100.00      224
   0.93 -    0.88       16       16    12.75   100.00      204
   0.88 -    0.84       16       16    13.94   100.00      223
   0.84 -    0.80       19       19    11.68   100.00      222
 ---------------------------------------------------------------
  12.83 -    0.80      162      163    17.02    99.39     2758
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:40:58 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.863582   3.865700  12.860972  90.0169  90.0050  89.9819 

    2927 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.98


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1461   1464   1441   1467   2183   1956   1964   2927


N (int>3sigma) =      0    911    926    981    815   1409   1207   1213   1822


Mean intensity =    0.0   42.0   41.2   29.4   16.8   37.6   42.3   42.1   40.8


Mean int/sigma =    0.0    8.3    8.2    7.4    4.8    8.0    8.0    8.0    8.0

Lattice type: P chosen          Volume:       192.08

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.866   12.861   89.98   89.99   89.98 

Niggli form:     a.a =    14.927      b.b =    14.944      c.c =   165.405
                 b.c =     0.015      a.c =     0.004      a.b =     0.005 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.023    TETRAGONAL P-lattice R(int) = 0.116 [  2646] Vol =    192.1
Cell:    3.864   3.866  12.861   89.98   89.99   89.98    Volume:       192.08
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.024  ORTHORHOMBIC C-lattice R(int) = 0.116 [  2606] Vol =    384.2
Cell:    5.466   5.465  12.861   89.99   89.98   89.97    Volume:       384.17
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.016  ORTHORHOMBIC P-lattice R(int) = 0.115 [  2586] Vol =    192.1
Cell:    3.864   3.866  12.861   89.98   89.99   89.98    Volume:       192.08
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.019    MONOCLINIC C-lattice R(int) = 0.113 [  2381] Vol =    192.1
Cell:    5.466   5.465  12.861   89.99   90.02   90.03    Volume:       384.17
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.022    MONOCLINIC C-lattice R(int) = 0.113 [  2381] Vol =    192.1
Cell:    5.466   5.465  12.861   90.01   90.02   89.97    Volume:       384.17
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.015    MONOCLINIC P-lattice R(int) = 0.113 [  2369] Vol =    192.1
Cell:    3.864   3.866  12.861   90.02   90.00   89.98    Volume:       192.08
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.015    MONOCLINIC P-lattice R(int) = 0.113 [  2412] Vol =    192.1
Cell:    3.864  12.861   3.866   89.98   90.02   90.00    Volume:       192.08
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.006    MONOCLINIC P-lattice R(int) = 0.111 [  2363] Vol =    192.1
Cell:    3.866   3.864  12.861   90.00   90.02   89.98    Volume:       192.08
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.106 [  1998] Vol =    192.1
Cell:    3.864   3.866  12.861   89.98   89.99   89.98    Volume:       192.08
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1461   1464   1441   1467   2183   1964   1956   2927


N (int>3sigma) =      0    911    926    981    815   1409   1213   1207   1822


Mean intensity =    0.0   42.0   41.2   29.4   16.8   37.6   42.1   42.3   40.8


Mean int/sigma =    0.0    8.3    8.2    7.4    4.8    8.0    8.0    8.0    8.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.086 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        26    39    78    23   472   441   447   310
 N I>3s   16    25     0     0   352   291   277   183
 <I>    56.1  49.1  -0.0   0.2  40.4  48.4  20.1  31.3
 <I/s>   8.1   8.7   0.1   0.2  10.1  10.3   5.7   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.116     2579
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.117     2651

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.863582   3.865700  12.860972  89.9831  89.9950  89.9819
ZERR    1.00   0.000551   0.000579   0.001995   0.0124   0.0121   0.0119
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3444297-  299859      431      420       25   16.8    773145.89    27.75    0.089    0.108
   294097-  113047      380      374       25   15.0    183719.80    12.10    0.133    0.171
   112430-   57337      437      434       25   17.4     87512.05     7.94    0.178    0.259
    55676-   29067      415      414       25   16.6     40615.77     4.93    0.219    0.288
    28814-   13859      375      375       25   15.0     21809.57     3.66    0.264    0.335
    13783-    6233      276      275       25   11.0      9314.05     1.95    0.329    0.466
     6232-    1819      287      287       25   11.5      3899.76     1.18    0.542    0.867
     1697-   -4854      366      365       30   12.2       431.32     0.15    0.955    3.309
------------------------------------------------------------------------------------------
  3444297-   -4854     2967     2944      205   14.4    156332.96     8.14    0.115    0.147
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      464      461       25            18.4    365729.73    17.76    0.076    0.095     0.033
1.69-1.27      549      542       25            21.7    215621.25    10.20    0.111    0.127     0.053
1.26-1.07      525      521       25            20.8    149984.28     8.61    0.139    0.185     0.077
1.07-0.96      431      427       25            17.1    110942.14     6.34    0.156    0.193     0.101
0.96-0.89      335      335       25            13.4     56561.55     3.78    0.206    0.279     0.166
0.89-0.83      329      328       25            13.1     61347.17     3.29    0.146    0.169     0.152
0.82-0.77      219      219       25             8.8     25642.70     1.89    0.238    0.269     0.287
0.77-0.73      115      111       30             3.7     41227.75     2.66    0.179    0.218     0.235
------------------------------------------------------------------------------------------------------
 inf-0.73     2967     2944      205            14.4    156332.96     8.14    0.115    0.147     0.069
 inf-0.80     2777     2758      162            17.0    164760.03     8.53    0.114    0.143     0.066
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      461       26       25   96.2     18.4    365729.73    78.99    0.076    0.008
1.69-1.27      542       25       25  100.0     21.7    215621.25    51.64    0.111    0.015
1.26-1.07      521       25       25  100.0     20.8    149984.28    41.54    0.139    0.021
1.07-0.96      427       25       25  100.0     17.1    110942.14    28.21    0.156    0.028
0.96-0.89      335       25       25  100.0     13.4     56561.55    15.01    0.206    0.051
0.89-0.83      328       25       25  100.0     13.1     61347.17    11.87    0.146    0.043
0.82-0.77      219       25       25  100.0      8.8     25642.70     5.97    0.238    0.108
0.77-0.73      111       33       30   90.9      3.7     41227.75     5.86    0.179    0.125
--------------------------------------------------------------------------------------------
 inf-0.73     2944      209      205   98.1     14.4    156332.96    37.01    0.115    0.024
 inf-0.80     2758      163      162   99.4     17.0    164760.03    39.13    0.114    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:42:29 2017)
ID: 2156; threads 26; handles 891; mem 411956.00 (811488.00)kB; time: 2d 22h 7m 12s

MEMORY INFO: Memory PF:979.0, Ph:988.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.2,peak PF: 507.8, WS: 225.9, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:42:29 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000024    0.000024    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000024    0.000024    0.000009 )
      3.86872 (    0.00055 )     3.86925 (    0.00058 )    12.88557 (    0.00200 )
     89.93104 (    0.01242 )    89.70881 (    0.01203 )    89.99474 (    0.01188 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
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DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:42:30 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000024    0.000024    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000024    0.000024    0.000009 )
   M - matrix:
       0.033704   -0.000011    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000011    0.033667    0.000003   (  0.000006    0.000009    0.000002 )
       0.000001    0.000003    0.003042   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.886(2)        
      89.931(12) 89.709(12) 89.995(12) 
      V = 192.88(5) 
    unit cell:
       3.8666(2)  3.8666(2) 12.848(2)       
      90.0       90.0       90.0      
      V = 192.08(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
PROFFITPEAK info: 117 peaks in the peak location table
UB fit with 35 obs out of 43 (total:43,skipped:0) (81.40%)
   UB - matrix:
       0.095691    0.058625   -0.043565   (  0.000362    0.000594    0.000178 )
      -0.067366   -0.137228   -0.029571   (  0.000453    0.000744    0.000223 )
      -0.140781    0.104759   -0.015240   (  0.000217    0.000356    0.000107 )
   M - matrix:
       0.033514    0.000106   -0.000031   (  0.000111    0.000114    0.000034 )
       0.000106    0.033243   -0.000093   (  0.000114    0.000228    0.000049 )
      -0.000031   -0.000093    0.003005   (  0.000034    0.000049    0.000021 )
    unit cell:
       3.875(9)  3.890(12) 12.94(4)       
      89.5(2)   89.8(2)    90.2(2)  
      V = 195(1) 
UB fit with 35 obs out of 43 (total:43,skipped:0) (81.40%)
   UB - matrix:
       0.095691    0.058625   -0.043565   (  0.000362    0.000594    0.000178 )
      -0.067366   -0.137228   -0.029571   (  0.000453    0.000744    0.000223 )
      -0.140781    0.104759   -0.015240   (  0.000217    0.000356    0.000107 )
   M - matrix:
       0.033514    0.000106   -0.000031   (  0.000111    0.000114    0.000034 )
       0.000106    0.033243   -0.000093   (  0.000114    0.000228    0.000049 )
      -0.000031   -0.000093    0.003005   (  0.000034    0.000049    0.000021 )
    unit cell:
       3.875(9)  3.890(12) 12.94(4)       
      89.5(2)   89.8(2)    90.2(2)  
      V = 195(1) 
OTKP changes: 17 1 1 1 
OTKP changes: 17 1 1 1 
OTKP changes: 17 1 1 1 
   UB - matrix:
       0.095838    0.057953   -0.043718   (  0.000355    0.000568    0.000167 )
      -0.067312   -0.137426   -0.029697   (  0.000435    0.000697    0.000205 )
      -0.140716    0.104807   -0.015188   (  0.000212    0.000340    0.000100 )
   M - matrix:
       0.033517    0.000057   -0.000054   (  0.000108    0.000109    0.000033 )
       0.000057    0.033229   -0.000044   (  0.000109    0.000215    0.000045 )
      -0.000054   -0.000044    0.003024   (  0.000033    0.000045    0.000019 )
UB fit with 38 obs out of 43 (total:43,skipped:0) (88.37%)
    unit cell:
       3.874(8)  3.891(11) 12.90(4)       
      89.7(2)   89.7(2)    90.1(2)  
      V = 194.5(9) 
UB fit with 38 obs out of 43 (total:43,skipped:0) (88.37%)
   UB - matrix:
       0.095838    0.057953   -0.043718   (  0.000355    0.000568    0.000167 )
      -0.067312   -0.137426   -0.029697   (  0.000435    0.000697    0.000205 )
      -0.140716    0.104807   -0.015188   (  0.000212    0.000340    0.000100 )
   M - matrix:
       0.033517    0.000057   -0.000054   (  0.000108    0.000109    0.000033 )
       0.000057    0.033229   -0.000044   (  0.000109    0.000215    0.000045 )
      -0.000054   -0.000044    0.003024   (  0.000033    0.000045    0.000019 )
    unit cell:
       3.874(8)  3.891(11) 12.90(4)       
      89.7(2)   89.7(2)    90.1(2)  
      V = 194.5(9) 
OTKP changes: 17 1 1 1 
OTKP changes: 17 1 1 1 
OTKP changes: 17 1 1 1 
   UB - matrix:
       0.095838    0.057953   -0.043718   (  0.000355    0.000568    0.000167 )
      -0.067312   -0.137426   -0.029697   (  0.000435    0.000697    0.000205 )
      -0.140716    0.104807   -0.015188   (  0.000212    0.000340    0.000100 )
   M - matrix:
       0.033517    0.000057   -0.000054   (  0.000108    0.000109    0.000033 )
       0.000057    0.033229   -0.000044   (  0.000109    0.000215    0.000045 )
      -0.000054   -0.000044    0.003024   (  0.000033    0.000045    0.000019 )
UB fit with 38 obs out of 43 (total:43,skipped:0) (88.37%)
    unit cell:
       3.874(8)  3.891(11) 12.90(4)       
      89.7(2)   89.7(2)    90.1(2)  
      V = 194.5(9) 
43 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"
Run 7 Omega scan: (-64.000 - -39.000,25 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 249 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
14 of 63 peaks identified as outliers and rejected
49 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
49 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7.tabbin file
49 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 2.47  |         5    |    0.933 ( 0.070)   |    0.743 ( 0.045)   |    2.850 ( 0.418)   |
  2.31- 1.85  |         5    |    1.209 ( 0.260)   |    0.707 ( 0.067)   |    2.596 ( 0.570)   |
  1.72- 1.66  |         5    |    1.403 ( 0.366)   |    0.723 ( 0.026)   |    2.693 ( 0.398)   |
  1.61- 1.44  |         5    |    1.465 ( 0.316)   |    0.675 ( 0.130)   |    2.065 ( 1.098)   |
  1.43- 1.26  |         5    |    1.617 ( 0.254)   |    0.796 ( 0.142)   |    3.217 ( 0.441)   |
  1.26- 1.18  |         5    |    1.509 ( 0.231)   |    0.658 ( 0.077)   |    2.216 ( 0.825)   |
  1.14- 1.06  |         5    |    1.563 ( 0.122)   |    0.728 ( 0.046)   |    3.216 ( 1.013)   |
  1.06- 1.02  |         5    |    1.587 ( 0.157)   |    0.755 ( 0.077)   |    3.124 ( 1.054)   |
  0.99- 0.86  |         5    |    1.495 ( 0.361)   |    0.664 ( 0.049)   |    2.277 ( 0.682)   |
  0.86- 0.84  |         4    |    1.338 ( 0.384)   |    0.673 ( 0.081)   |    1.379 ( 0.619)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 0.84  |        49    |    1.413 ( 0.335)   |    0.713 ( 0.093)   |    2.588 ( 0.930)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
UB fit with 48 obs out of 49 (total:49,skipped:0) (97.96%)
   UB - matrix:
       0.095096    0.057610   -0.043892   (  0.000091    0.000142    0.000045 )
      -0.067934   -0.137665   -0.029828   (  0.000082    0.000128    0.000040 )
      -0.141142    0.105260   -0.015121   (  0.000044    0.000068    0.000022 )
   M - matrix:
       0.033579   -0.000026   -0.000013   (  0.000024    0.000023    0.000008 )
      -0.000026    0.033350   -0.000014   (  0.000023    0.000041    0.000010 )
      -0.000013   -0.000014    0.003045   (  0.000008    0.000010    0.000005 )
    unit cell:
       3.8707(19)  3.884(2) 12.854(9)       
      89.92(5)    89.92(5)  89.96(4)  
      V = 193.3(2) 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
   No constraint
   UB - matrix:
       0.094967    0.058160   -0.043780   (  0.000068    0.000106    0.000033 )
      -0.067977   -0.137929   -0.029849   (  0.000079    0.000123    0.000039 )
      -0.141113    0.105335   -0.015117   (  0.000041    0.000064    0.000020 )
   M - matrix:
       0.033553    0.000035    0.000005   (  0.000020    0.000020    0.000006 )
       0.000035    0.033502   -0.000022   (  0.000020    0.000039    0.000009 )
       0.000005   -0.000022    0.003036   (  0.000006    0.000009    0.000004 )
   Constraint
   UB - matrix:
       0.094967    0.058160   -0.043780   (  0.000068    0.000106    0.000033 )
      -0.067977   -0.137929   -0.029849   (  0.000079    0.000123    0.000039 )
      -0.141113    0.105335   -0.015117   (  0.000041    0.000064    0.000020 )
   M - matrix:
       0.033587    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033587    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003038   (  0.000000    0.000000    0.000004 )
UB fit with 48 obs out of 49 (total:49,skipped:0) (97.96%)
    unit cell:
       3.8723(16)  3.875(2) 12.873(7)       
      89.88(4)    90.03(4)  90.06(4)  
      V = 193.16(17) 
    unit cell:
       3.8729(5)  3.8729(5) 12.878(8)       
      90.0       90.0       90.0      
      V = 193.16(12) 

*** 3D peak analysis started - run 7 (2nd cycle) ***
Run 7 Omega scan: (-64.000 - -39.000,25 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 245 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
13 of 61 peaks identified as outliers and rejected
48 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
48 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7.tabbin file
48 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.30  |         5    |    0.988 ( 0.094)   |    0.762 ( 0.055)   |    2.892 ( 0.470)   |
  1.93- 1.71  |         5    |    1.338 ( 0.333)   |    0.720 ( 0.062)   |    2.196 ( 0.717)   |
  1.71- 1.60  |         5    |    1.561 ( 0.316)   |    0.700 ( 0.011)   |    3.220 ( 0.472)   |
  1.60- 1.43  |         5    |    1.406 ( 0.266)   |    0.631 ( 0.149)   |    2.019 ( 1.060)   |
  1.34- 1.26  |         5    |    1.620 ( 0.214)   |    0.826 ( 0.042)   |    3.690 ( 0.576)   |
  1.22- 1.14  |         5    |    1.416 ( 0.140)   |    0.641 ( 0.079)   |    2.206 ( 0.556)   |
  1.10- 1.06  |         5    |    1.581 ( 0.126)   |    0.713 ( 0.041)   |    2.804 ( 0.791)   |
  1.06- 0.99  |         5    |    1.488 ( 0.194)   |    0.697 ( 0.040)   |    2.735 ( 0.471)   |
  0.96- 0.86  |         5    |    1.586 ( 0.312)   |    0.766 ( 0.163)   |    2.036 ( 1.140)   |
  0.86- 0.84  |         3    |    1.689 ( 0.247)   |    0.635 ( 0.026)   |    2.363 ( 0.340)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.84  |        48    |    1.458 ( 0.304)   |    0.712 ( 0.103)   |    2.627 ( 0.893)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.9  |       103    |    1.312 ( 0.489)   |    0.816 ( 0.095)   |    3.484 ( 0.861)   |
 12.9-18.3  |       103    |    1.448 ( 0.593)   |    0.809 ( 0.100)   |    3.301 ( 1.018)   |
 18.4-23.2  |       103    |    1.402 ( 0.606)   |    0.780 ( 0.110)   |    3.130 ( 0.921)   |
 23.2-26.1  |       103    |    1.341 ( 0.496)   |    0.724 ( 0.101)   |    3.111 ( 1.063)   |
 26.2-29.2  |       103    |    1.443 ( 0.555)   |    0.698 ( 0.105)   |    3.029 ( 1.032)   |
 29.2-32.1  |       103    |    1.517 ( 0.534)   |    0.687 ( 0.102)   |    2.921 ( 0.991)   |
 32.2-34.8  |       103    |    1.397 ( 0.639)   |    0.649 ( 0.113)   |    2.936 ( 1.086)   |
 34.8-37.7  |       103    |    1.454 ( 0.548)   |    0.655 ( 0.116)   |    2.734 ( 1.103)   |
 37.8-41.6  |       103    |    1.560 ( 0.622)   |    0.620 ( 0.108)   |    2.799 ( 1.162)   |
 41.6-49.7  |       105    |    1.417 ( 0.561)   |    0.568 ( 0.110)   |    2.569 ( 0.932)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1032    |    1.429 ( 0.571)   |    0.700 ( 0.132)   |    3.000 ( 1.053)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0027 b=0.93
 e2 dimension: a=-0.0118 b=1.38
 e3 dimension: a=-0.0062 b=1.24

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3109 lp-corr:      1472
Maximum peak integral for reflections I/sig<=    100 - raw:    310614 lp-corr:    104786
Maximum peak integral for reflections I/sig<=  10000 - raw:   1342968 lp-corr:   1211473
PROFFITPEAK - Finished at Mon May 08 20:42:38 2017
PROFFITMAIN - Started at Mon May 08 20:42:38 2017
OTKP changes: 1028 2 7 5 
OTKP changes: 1028 2 7 5 
OTKP changes: 1028 2 7 5 
   No constraint
   UB - matrix:
       0.095112    0.057496   -0.043789   (  0.000022    0.000023    0.000009 )
      -0.067555   -0.138650   -0.029733   (  0.000023    0.000024    0.000009 )
      -0.141423    0.105022   -0.015261   (  0.000022    0.000022    0.000009 )
   M - matrix:
       0.033610   -0.000017    0.000002   (  0.000008    0.000006    0.000002 )
      -0.000017    0.033559    0.000002   (  0.000006    0.000008    0.000002 )
       0.000002    0.000002    0.003034   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095112    0.057496   -0.043789   (  0.000022    0.000023    0.000009 )
      -0.067555   -0.138650   -0.029733   (  0.000023    0.000024    0.000009 )
      -0.141423    0.105022   -0.015261   (  0.000022    0.000022    0.000009 )
   M - matrix:
       0.033576    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033576    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003038   (  0.000000    0.000000    0.000001 )
UB fit with 1029 obs out of 1032 (total:1032,skipped:0) (99.71%)
    unit cell:
       3.8689(5)  3.8719(5) 12.8764(19)       
      90.011(11) 90.011(11) 89.970(11)  
      V = 192.89(5) 
    unit cell:
       3.87135(14)  3.87135(14) 12.8702(12)       
      90.0         90.0         90.0        
      V = 192.89(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed

*** 3D integration started - run 7 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
UB fit with 47 obs out of 48 (total:48,skipped:0) (97.92%)
   UB - matrix:
       0.094725    0.058278   -0.043793   (  0.000061    0.000098    0.000033 )
      -0.068194   -0.137889   -0.029873   (  0.000063    0.000102    0.000034 )
      -0.141173    0.105445   -0.015093   (  0.000040    0.000064    0.000021 )
   M - matrix:
       0.033553    0.000038    0.000020   (  0.000018    0.000018    0.000006 )
       0.000038    0.033528   -0.000024   (  0.000018    0.000033    0.000008 )
       0.000020   -0.000024    0.003038   (  0.000006    0.000008    0.000004 )
    unit cell:
       3.8723(15)  3.8737(18) 12.869(7)       
      89.86(4)    90.11(4)    90.06(3)  
      V = 193.03(16) 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
   No constraint
   UB - matrix:
       0.094623    0.058307   -0.043737   (  0.000062    0.000099    0.000033 )
      -0.068150   -0.137698   -0.029837   (  0.000064    0.000102    0.000034 )
      -0.141021    0.105219   -0.015102   (  0.000040    0.000065    0.000022 )
   M - matrix:
       0.033485    0.000063    0.000025   (  0.000018    0.000018    0.000006 )
       0.000063    0.033432   -0.000031   (  0.000018    0.000033    0.000008 )
       0.000025   -0.000031    0.003031   (  0.000006    0.000008    0.000004 )
   Constraint
   UB - matrix:
       0.094623    0.058307   -0.043737   (  0.000062    0.000099    0.000033 )
      -0.068150   -0.137698   -0.029837   (  0.000064    0.000102    0.000034 )
      -0.141021    0.105219   -0.015102   (  0.000040    0.000065    0.000022 )
   M - matrix:
       0.033543    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033543    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000003 )
UB fit with 47 obs out of 48 (total:48,skipped:0) (97.92%)
    unit cell:
       3.8762(15)  3.8793(18) 12.883(7)       
      89.83(4)    90.14(4)    90.11(3)  
      V = 193.72(16) 
    unit cell:
       3.8767(4)  3.8767(4) 12.890(7)       
      90.0       90.0       90.0      
      V = 193.72(11) 
Run 7 Omega scan: (-64.000 - -39.000,25 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 292 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 7) *******
   No constraint
   UB - matrix:
       0.094623    0.058307   -0.043737   (  0.000062    0.000099    0.000033 )
      -0.068150   -0.137698   -0.029837   (  0.000064    0.000102    0.000034 )
      -0.141021    0.105219   -0.015102   (  0.000040    0.000065    0.000022 )
   M - matrix:
       0.033485    0.000063    0.000025   (  0.000018    0.000018    0.000006 )
       0.000063    0.033432   -0.000031   (  0.000018    0.000033    0.000008 )
       0.000025   -0.000031    0.003031   (  0.000006    0.000008    0.000004 )
   Constraint
   UB - matrix:
       0.094623    0.058307   -0.043737   (  0.000062    0.000099    0.000033 )
      -0.068150   -0.137698   -0.029837   (  0.000064    0.000102    0.000034 )
      -0.141021    0.105219   -0.015102   (  0.000040    0.000065    0.000022 )
   M - matrix:
       0.033543    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033543    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000003 )
UB fit with 47 obs out of 48 (total:48,skipped:0) (97.92%)
    unit cell:
       3.8762(15)  3.8793(18) 12.883(7)       
      89.83(4)    90.14(4)    90.11(3)  
      V = 193.72(16) 
    unit cell:
       3.8767(4)  3.8767(4) 12.890(7)       
      90.0       90.0       90.0      
      V = 193.72(11) 
*** End best per run unit cell (run 7) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095207    0.057589   -0.043852   (  0.000023    0.000023    0.000009 )
      -0.067640   -0.138878   -0.029771   (  0.000026    0.000027    0.000010 )
      -0.141601    0.105141   -0.015270   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033690   -0.000011    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000011    0.033658    0.000004   (  0.000006    0.000009    0.000002 )
       0.000001    0.000004    0.003043   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095207    0.057589   -0.043852   (  0.000023    0.000023    0.000009 )
      -0.067640   -0.138878   -0.029771   (  0.000026    0.000027    0.000010 )
      -0.141601    0.105141   -0.015270   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033655    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033655    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003049   (  0.000000    0.000000    0.000001 )
UB fit with 1029 obs out of 1032 (total:1032,skipped:0) (99.71%)
    unit cell:
       3.8644(5)  3.8662(6) 12.859(2)        
      90.021(12) 90.006(12) 89.981(12) 
      V = 192.12(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.848(2)       
      90.0       90.0       90.0      
      V = 192.12(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 3 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
3085 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:42:40 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - -39.000,25 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1236.5745 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-14838.8965 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      210     533     761     952    1079    1481    2043    2588    2925    3059    3084
Percent      6.8    17.3    24.7    30.9    35.0    48.0    66.2    83.9    94.8    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3081     99.87 (completely separated)
 10- 20            4      0.13
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3085    100.00%
Overall                   0.14% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    451530           308       1068102.17          72.54     100.00
    451445-    209687           308        302366.63          36.46     100.00
    209047-    111723           308        147355.36          23.45     100.00
    111623-     65485           308         86611.89          16.02     100.00
     65413-     38655           308         50815.27          10.76     100.00
     38582-     22120           308         29944.09           7.61      97.73
     22115-     11241           308         16437.64           4.59      66.56
     11195-      5355           308          7949.45           2.40      25.97
      5353-      1314           308          3257.90           1.02       1.95
      1311-    -14839           312         -1460.33          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -14839          3084        170914.14          17.43      69.13
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           308        549080.61          47.77       86.36
      1.87-      1.60           308        233440.63          26.77       83.77
      1.60-      1.34           308        257732.91          23.28       85.06
      1.34-      1.21           308        116814.34          15.28       70.13
      1.21-      1.10           308        190544.67          21.54       82.47
      1.10-      1.02           308        126117.56          14.83       84.74
      1.02-      0.93           308         75792.12           8.45       61.69
      0.93-      0.87           308         59143.39           6.83       51.30
      0.87-      0.82           308         68144.96           6.11       50.00
      0.82-      0.73           312         34106.97           3.62       36.22
------------------------------------------------------------------------------------
      6.41-      0.73          3084        170914.14          17.43       69.13
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:42:40 2017
Sorting 3084 observations
123 unique observations with >     7.00 F2/sig(F2)
3084 observations in 7 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       1      23     568
Total number of frames 568
Maximum number of 123 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
3084 observations in 7 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      20     113
    7       0       4     118
Total number of frames 118
Number of detector regions 16
Observations within the detector region: min=91 (region #14), max=305 (region #4), average=192.8
1703 observations >     7.00 F2/sig(F2)
1703 observations in 7 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      20     113
    7       0       4     118
Total number of frames 118
Observations within the detector region: min=48 (region #14), max=161 (region #9), average=106.4
Removing 'redundancy=1' reflections
Average redundancy: 11.9 (Out of 1703 removed 8 = 1695, unique = 142)
1695 observations in 7 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      20     113
    7       0       4     118
Total number of frames 118
Observations within the detector region: min=48 (region #14), max=160 (region #5), average=105.9
142 unique data precomputed (should be 142)
142 unique data with 1695 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 11.9 (Out of 1695 removed 0 = 1695, unique = 142)
142 unique data precomputed (should be 142)
142 unique data with 1695 observations
RMS deviation of equivalent data = 0.29628
Rint = 0.16151
8 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15096,  wR=   0.26045
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.15595,  wR=   0.26101,  Acormin=0.835,  Acormax=1.201, Acor_av=0.944
 F test:    Probability=0.000, F=     0.934
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.14994,  wR=   0.25492,  Acormin=0.746,  Acormax=1.294, Acor_av=0.951
 F test:    Probability=0.566, F=     1.008
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.14422,  wR=   0.24726,  Acormin=0.509,  Acormax=1.561, Acor_av=0.825
 F test:    Probability=0.946, F=     1.086
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.13910,  wR=   0.23993,  Acormin=0.506,  Acormax=1.549, Acor_av=0.828
 F test:    Probability=0.999, F=     1.165
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.14314,  wR=   0.24232,  Acormin=0.438,  Acormax=1.633, Acor_av=0.752
 F test:    Probability=0.000, F=     0.940
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.14709,  wR=   0.23889,  Acormin=0.405,  Acormax=2.014, Acor_av=0.745
 F test:    Probability=0.000, F=     0.889
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.14232,  wR=   0.23063,  Acormin=0.382,  Acormax=1.982, Acor_av=0.755
 F test:    Probability=0.000, F=     0.947
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.14654,  wR=   0.23117,  Acormin=0.339,  Acormax=1.936, Acor_av=0.692
 F test:    Probability=0.000, F=     0.889
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.15747,  wR=   0.24843,  Acormin=0.160,  Acormax=1.970, Acor_av=0.482
 F test:    Probability=0.000, F=     0.765
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.12825,  wR=   0.21896,  Acormin=0.304,  Acormax=2.092, Acor_av=0.678
 F test:    Probability=0.998, F=     1.156
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.13917,  wR=   0.22490,  Acormin=0.182,  Acormax=1.806, Acor_av=0.618
 F test:    Probability=0.000, F=     0.980
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.10900,  wR=   0.19879,  Acormin=0.164,  Acormax=0.559, Acor_av=0.286
 F test:    Probability=1.000, F=     1.589
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.10611,  wR=   0.19308,  Acormin=0.165,  Acormax=0.632, Acor_av=0.297
 F test:    Probability=1.000, F=     1.665
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.10425,  wR=   0.19000,  Acormin=0.161,  Acormax=0.611, Acor_av=0.302
 F test:    Probability=1.000, F=     1.707

Final absorption model (ne=4, no=1):
   Rint=   0.13910, Acormin=0.506, Acormax=1.549, Acor_av=0.828

Combined refinement in use
Rint:    0.17364
There are 118 active scales (one needs to be fixed)
Refinement control: frame scale #38 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00486
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 158 pars with 12561 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.29628
Using Levenberg-Marquardt:    0.00010
New wR=   0.17532
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16151 with corrections    0.11888
Rint for all data:        0.17364 with corrections    0.13156
5 observations identified as outliers and rejected
Cycle 2
wR=   0.15810
Using Levenberg-Marquardt:    0.00001
New wR=   0.15016
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15565 with corrections    0.10883
Rint for all data:        0.17364 with corrections    0.12673
0 observations identified as outliers and rejected
Cycle 3
wR=   0.15016
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.14672
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15565 with corrections    0.10611
Rint for all data:        0.17364 with corrections    0.12397
1 observations identified as outliers and rejected
Cycle 4
wR=   0.14840
Using Levenberg-Marquardt:    0.00100
New wR=   0.15043
Using Levenberg-Marquardt:    0.01000
New wR=   0.14805
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15615 with corrections    0.10661
Rint for all data:        0.17364 with corrections    0.12399
0 observations identified as outliers and rejected
Cycle 5
wR=   0.14805
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.14761
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15615 with corrections    0.10637
Rint for all data:        0.17364 with corrections    0.12377
0 observations identified as outliers and rejected
Final wR=   0.14761
Final frame scales: Min=  0.9101 Max=  1.9168
Final detector scales: Min=  0.8799 Max=  1.0109
Final absorption correction factors: Amin=  0.3015 Amax=  1.6911
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-18327.4258 max=3800702.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=377.3391 max=28504.2168

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/7 frame:2/111
3084 reflections read from tmp file
515 reflections are rejected (502 as outliers, 13 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     26     17     17     16      9     12     18     31    123

Initial Chi^2=   2.02778
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.95126
Current error model SIG(F2)^2 = 263.74*I_RAW +  48.90*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98631
Current error model SIG(F2)^2 = 229.55*I_RAW +  71.40*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99877
Current error model SIG(F2)^2 = 224.11*I_RAW +  73.38*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99988
Current error model SIG(F2)^2 = 223.61*I_RAW +  73.58*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99988
Final error model SIG(F2)^2 = 223.61*I_RAW +  73.58*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3800702-    444523           308        958644.07          31.94     100.00
    442380-    194095           308        291874.23          15.91     100.00
    193852-    108910           308        137596.94          11.13     100.00
    108760-     61252           308         84421.58           7.77     100.00
     61245-     37901           308         48584.53           5.64      99.35
     37833-     22666           308         29593.02           4.38      81.49
     22641-     11107           308         16258.73           3.02      42.53
     11065-      5298           308          7946.05           1.93       6.17
      5288-      1255           308          3247.35           1.10       0.65
      1254-    -18327           312         -1550.87          -0.37       0.00
------------------------------------------------------------------------------------
   3800702-    -18327          3084        157455.06           8.23      62.94
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           308        476503.17          21.37       85.39
      1.87-      1.60           308        225738.29          12.26       75.97
      1.60-      1.34           308        240758.40          10.83       80.52
      1.34-      1.21           308        110405.26           7.22       65.26
      1.21-      1.10           308        179424.24          10.05       77.92
      1.10-      1.02           308        119814.93           7.18       74.68
      1.02-      0.93           308         73054.54           4.36       54.87
      0.93-      0.87           308         55645.04           3.61       46.43
      0.87-      0.82           308         62176.96           3.33       40.26
      0.82-      0.73           312         32650.65           2.21       28.53
------------------------------------------------------------------------------------
      6.41-      0.73          3084        157455.06           8.23       62.94
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           308        476503.17          21.37       85.39
      6.41-      1.60           616        351120.73          16.82       80.68
      6.41-      1.34           924        314333.29          14.82       80.63
      6.41-      1.21          1232        263351.28          12.92       76.79
      6.41-      1.10          1540        246565.87          12.35       77.01
      6.41-      1.02          1848        225440.71          11.48       76.62
      6.41-      0.93          2156        203671.26          10.47       73.52
      6.41-      0.87          2464        185167.98           9.61       70.13
      6.41-      0.82          2772        171502.31           8.91       66.81
      6.41-      0.73          3084        157455.06           8.23       62.94
------------------------------------------------------------------------------------
      6.41-      0.73          3084        157455.06           8.23       62.94
 
Scale applied to data: s=0.263 (maximum obs:3800702.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.124; Rsigma      0.068:  data 3084  -> merged 282
With outlier rejection...
Rint      0.113; Rsigma      0.069:  data 3047  -> merged 282
Rejected total: 37, method kkm 28, method Blessing 9

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.848), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727362, 6.423900


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    1.87       20       21    16.90    95.24      338
   1.85 -    1.44       21       21    21.29   100.00      447
   1.43 -    1.24       21       21    16.24   100.00      341
   1.23 -    1.14       21       21    16.14   100.00      339
   1.12 -    1.04       21       21    14.10   100.00      296
   1.04 -    0.96       21       21    11.10   100.00      233
   0.96 -    0.92       21       21     9.86   100.00      207
   0.92 -    0.88       21       21     9.90   100.00      208
   0.88 -    0.85       21       21     9.24   100.00      194
   0.84 -    0.80       29       29     8.59   100.00      249
 ---------------------------------------------------------------
  12.88 -    0.80      217      218    13.14    99.54     2852
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:42:41 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864369   3.866195  12.859204  90.0206  90.0058  89.9806 

    3047 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.14


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1519   1528   1493   1525   2270   2034   2044   3047


N (int>3sigma) =      0    957    976   1023    854   1478   1266   1272   1911


Mean intensity =    0.0   41.8   41.1   29.5   16.4   37.5   42.8   42.4   40.8


Mean int/sigma =    0.0    8.5    8.4    7.5    4.9    8.1    8.2    8.2    8.1

Lattice type: P chosen          Volume:       192.12

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.866   12.859   89.98   89.99   89.98 

Niggli form:     a.a =    14.933      b.b =    14.947      c.c =   165.359
                 b.c =     0.018      a.c =     0.005      a.b =     0.005 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.024    TETRAGONAL P-lattice R(int) = 0.113 [  2765] Vol =    192.1
Cell:    3.864   3.866  12.859   89.98   89.99   89.98    Volume:       192.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.025  ORTHORHOMBIC C-lattice R(int) = 0.111 [  2723] Vol =    384.2
Cell:    5.467   5.465  12.859   89.99   89.98   89.97    Volume:       384.24
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.019  ORTHORHOMBIC P-lattice R(int) = 0.112 [  2705] Vol =    192.1
Cell:    3.864   3.866  12.859   89.98   89.99   89.98    Volume:       192.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.019    MONOCLINIC C-lattice R(int) = 0.109 [  2496] Vol =    192.1
Cell:    5.467   5.465  12.859   89.99   90.02   90.03    Volume:       384.24
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.022    MONOCLINIC C-lattice R(int) = 0.109 [  2496] Vol =    192.1
Cell:    5.467   5.465  12.859   90.01   90.02   89.97    Volume:       384.24
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.110 [  2487] Vol =    192.1
Cell:    3.864   3.866  12.859   90.02   90.01   89.98    Volume:       192.12
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.109 [  2529] Vol =    192.1
Cell:    3.864  12.859   3.866   89.98   90.02   90.01    Volume:       192.12
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.007    MONOCLINIC P-lattice R(int) = 0.107 [  2480] Vol =    192.1
Cell:    3.866   3.864  12.859   90.01   90.02   89.98    Volume:       192.12
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.102 [  2111] Vol =    192.1
Cell:    3.864   3.866  12.859   89.98   89.99   89.98    Volume:       192.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1519   1528   1493   1525   2270   2044   2034   3047


N (int>3sigma) =      0    957    976   1023    854   1478   1272   1266   1911


Mean intensity =    0.0   41.8   41.1   29.5   16.4   37.5   42.4   42.8   40.8


Mean int/sigma =    0.0    8.5    8.4    7.5    4.9    8.1    8.2    8.2    8.1


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.096 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        25    38    82    24   487   455   460   319
 N I>3s   15    24     0     0   366   303   287   190
 <I>    45.9  41.5   0.0   0.2  40.2  47.4  19.3  29.9
 <I/s>   7.3   8.1   0.1   0.3  10.3  10.4   5.8   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.112     2694
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.113     2766

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864369   3.866195  12.859204  89.9794  89.9942  89.9806
ZERR    1.00   0.000541   0.000574   0.001956   0.0122   0.0118   0.0117
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3460375-  306972      424      408       28   14.6    796267.34    28.52    0.086    0.099
   299588-  124663      333      327       28   11.7    210020.01    13.08    0.137    0.160
   122980-   76845      389      384       28   13.7    104391.93     8.99    0.144    0.192
    74981-   44151      300      296       28   10.6     57131.08     6.29    0.183    0.229
    43381-   29053      296      293       28   10.5     35074.55     4.19    0.258    0.293
    29009-   16484      312      312       28   11.1     22947.21     3.82    0.262    0.323
    16376-    8743      241      241       28    8.6     11936.25     2.39    0.288    0.373
     8683-    3707      287      286       28   10.2      5748.01     1.55    0.416    0.615
     3543-     822      252      251       28    9.0      2012.37     0.57    0.772    1.247
      754-   -4945      250      249       30    8.3       -88.91     0.00    0.977    4.662
------------------------------------------------------------------------------------------
  3460375-   -4945     3084     3047      282   10.8    155231.64     8.14    0.113    0.140
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      501      495       28            17.7    397571.00    18.41    0.084    0.103     0.033
1.67-1.28      537      528       28            18.9    181063.09     9.49    0.100    0.097     0.058
1.27-1.12      456      454       28            16.2    155225.38     8.62    0.135    0.170     0.074
1.10-1.02      394      389       28            13.9    115670.95     7.21    0.143    0.187     0.098
1.01-0.93      275      274       28             9.8     78950.87     4.49    0.207    0.229     0.128
0.93-0.88      283      279       28            10.0     48382.05     3.42    0.168    0.222     0.184
0.88-0.83      271      266       29             9.2     67238.45     3.61    0.123    0.119     0.146
0.83-0.78      211      211       28             7.5     32731.17     2.15    0.208    0.264     0.245
0.78-0.76       89       85       28             3.0     33194.22     2.42    0.165    0.166     0.274
0.76-0.73       67       66       29             2.3     36048.42     2.47    0.183    0.217     0.248
------------------------------------------------------------------------------------------------------
 inf-0.73     3084     3047      282            10.8    155231.64     8.14    0.113    0.140     0.069
 inf-0.80     2884     2852      217            13.1    163740.90     8.54    0.112    0.137     0.066
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      495       29       28   96.6     17.7    397571.00    80.85    0.084    0.009
1.67-1.28      528       28       28  100.0     18.9    181063.09    40.84    0.100    0.018
1.27-1.12      454       28       28  100.0     16.2    155225.38    34.26    0.135    0.022
1.10-1.02      389       28       28  100.0     13.9    115670.95    26.99    0.143    0.029
1.01-0.93      274       28       28  100.0      9.8     78950.87    14.06    0.207    0.039
0.93-0.88      279       28       28  100.0     10.0     48382.05    10.94    0.168    0.063
0.88-0.83      266       29       29  100.0      9.2     67238.45    10.53    0.123    0.044
0.83-0.78      211       28       28  100.0      7.5     32731.17     6.03    0.208    0.100
0.78-0.76       85       28       28  100.0      3.0     33194.22     4.39    0.165    0.156
0.76-0.73       66       34       29   85.3      2.3     36048.42     4.16    0.183    0.167
--------------------------------------------------------------------------------------------
 inf-0.73     3047      288      282   97.9     10.8    155231.64    32.58    0.113    0.030
 inf-0.80     2852      218      217   99.5     13.1    163740.90    34.50    0.112    0.023
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095207    0.057589   -0.043852   (  0.000023    0.000023    0.000009 )
      -0.067640   -0.138878   -0.029771   (  0.000026    0.000027    0.000010 )
      -0.141601    0.105141   -0.015270   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033690   -0.000011    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000011    0.033658    0.000004   (  0.000006    0.000009    0.000002 )
       0.000001    0.000004    0.003043   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095207    0.057589   -0.043852   (  0.000023    0.000023    0.000009 )
      -0.067640   -0.138878   -0.029771   (  0.000026    0.000027    0.000010 )
      -0.141601    0.105141   -0.015270   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033655    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033655    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003049   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8644(5)  3.8662(6) 12.859(2)        
      90.021(12) 90.006(12) 89.981(12) 
      V = 192.12(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.848(2)       
      90.0       90.0       90.0      
      V = 192.12(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - -39.000,25 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1236.5745 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-14838.8965 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      420    1066    1522    1904    2158    2962    4086    5176    5850    6118    6168
Percent      6.8    17.3    24.7    30.9    35.0    48.0    66.2    83.9    94.8    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3081     99.87 (completely separated)
 10- 20            4      0.13
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3085    100.00%
Overall                   0.14% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    451530           308       1068102.17          72.54     100.00
    451445-    209687           308        302366.63          36.46     100.00
    209047-    111723           308        147355.36          23.45     100.00
    111623-     65485           308         86611.89          16.02     100.00
     65413-     38655           308         50815.27          10.76     100.00
     38582-     22120           308         29944.09           7.61      97.73
     22115-     11241           308         16437.64           4.59      66.56
     11195-      5355           308          7949.45           2.40      25.97
      5353-      1314           308          3257.90           1.02       1.95
      1311-    -14839           312         -1460.33          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -14839          3084        170914.14          17.43      69.13
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           308        549080.61          47.77       86.36
      1.87-      1.60           308        233440.63          26.77       83.77
      1.60-      1.34           308        257732.91          23.28       85.06
      1.34-      1.21           308        116814.34          15.28       70.13
      1.21-      1.10           308        190544.67          21.54       82.47
      1.10-      1.02           308        126117.56          14.83       84.74
      1.02-      0.93           308         75792.12           8.45       61.69
      0.93-      0.87           308         59143.39           6.83       51.30
      0.87-      0.82           308         68144.96           6.11       50.00
      0.82-      0.73           312         34106.97           3.62       36.22
------------------------------------------------------------------------------------
      6.41-      0.73          3084        170914.14          17.43       69.13
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:42:42 2017
Sorting 3084 observations
92 unique observations with >     7.00 F2/sig(F2)
3084 observations in 7 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       1      23     568
Total number of frames 568
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 7 frame = 1 scale
3084 observations in 7 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0       3      86
Total number of frames 86
Number of detector regions 16
Observations within the detector region: min=91 (region #14), max=305 (region #4), average=192.8
1703 observations >     7.00 F2/sig(F2)
1703 observations in 7 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0       3      86
Total number of frames 86
Observations within the detector region: min=48 (region #14), max=161 (region #9), average=106.4
Removing 'redundancy=1' reflections
Average redundancy: 15.9 (Out of 1703 removed 7 = 1696, unique = 107)
1696 observations in 7 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0       3      86
Total number of frames 86
Observations within the detector region: min=48 (region #14), max=160 (region #5), average=106.0
107 unique data precomputed (should be 107)
107 unique data with 1696 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 15.9 (Out of 1696 removed 0 = 1696, unique = 107)
107 unique data precomputed (should be 107)
107 unique data with 1696 observations
RMS deviation of equivalent data = 0.30225
Rint = 0.16192
9 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15131,  wR=   0.25590
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.15583,  wR=   0.25634,  Acormin=0.839,  Acormax=1.197, Acor_av=0.946
 F test:    Probability=0.000, F=     0.940
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.15013,  wR=   0.25073,  Acormin=0.753,  Acormax=1.283, Acor_av=0.952
 F test:    Probability=0.584, F=     1.011
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.14480,  wR=   0.24165,  Acormin=0.512,  Acormax=1.547, Acor_av=0.828
 F test:    Probability=0.941, F=     1.082
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.13991,  wR=   0.23493,  Acormin=0.506,  Acormax=1.536, Acor_av=0.830
 F test:    Probability=0.998, F=     1.157
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.14358,  wR=   0.23823,  Acormin=0.446,  Acormax=1.619, Acor_av=0.753
 F test:    Probability=0.000, F=     0.945
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.14652,  wR=   0.23231,  Acormin=0.409,  Acormax=2.000, Acor_av=0.749
 F test:    Probability=0.000, F=     0.906
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.14169,  wR=   0.22437,  Acormin=0.386,  Acormax=1.964, Acor_av=0.759
 F test:    Probability=0.000, F=     0.967
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.14631,  wR=   0.22619,  Acormin=0.339,  Acormax=1.920, Acor_av=0.694
 F test:    Probability=0.000, F=     0.903
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.15740,  wR=   0.24373,  Acormin=0.163,  Acormax=1.955, Acor_av=0.483
 F test:    Probability=0.000, F=     0.774
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.12669,  wR=   0.21328,  Acormin=0.316,  Acormax=2.055, Acor_av=0.685
 F test:    Probability=1.000, F=     1.199
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.13809,  wR=   0.21974,  Acormin=0.200,  Acormax=1.814, Acor_av=0.625
 F test:    Probability=0.553, F=     1.007
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.10881,  wR=   0.19299,  Acormin=0.164,  Acormax=0.560, Acor_av=0.288
 F test:    Probability=1.000, F=     1.614
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.10618,  wR=   0.18845,  Acormin=0.169,  Acormax=0.647, Acor_av=0.298
 F test:    Probability=1.000, F=     1.683
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.10423,  wR=   0.18574,  Acormin=0.165,  Acormax=0.607, Acor_av=0.302
 F test:    Probability=1.000, F=     1.729

Final absorption model (ne=4, no=1):
   Rint=   0.13991, Acormin=0.506, Acormax=1.536, Acor_av=0.830

Combined refinement in use
Rint:    0.17449
There are 86 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00486
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 126 pars with 8001 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.30225
Using Levenberg-Marquardt:    0.00010
New wR=   0.18438
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16192 with corrections    0.12629
Rint for all data:        0.17449 with corrections    0.13898
6 observations identified as outliers and rejected
Cycle 2
wR=   0.16470
Using Levenberg-Marquardt:    0.00001
New wR=   0.15595
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15521 with corrections    0.11056
Rint for all data:        0.17449 with corrections    0.12958
2 observations identified as outliers and rejected
Cycle 3
wR=   0.15071
Using Levenberg-Marquardt:    0.00000
New wR=   0.14763
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15393 with corrections    0.10709
Rint for all data:        0.17449 with corrections    0.12711
0 observations identified as outliers and rejected
Cycle 4
wR=   0.14763
Using Levenberg-Marquardt:    0.00000
New wR=   0.14777
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15393 with corrections    0.10717
Rint for all data:        0.17449 with corrections    0.12739
Final wR=   0.14777
Final frame scales: Min=  0.8667 Max=  1.5881
Final detector scales: Min=  0.8961 Max=  1.0000
Final absorption correction factors: Amin=  0.3618 Amax=  1.6429
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-13679.8369 max=3897517.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=361.8276 max=29027.4043

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/7 frame:2/111
3084 reflections read from tmp file
530 reflections are rejected (522 as outliers, 8 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     12     10      9     17      7      8     14     12    109

Initial Chi^2=   1.93701
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   1.02280
Current error model SIG(F2)^2 = 237.24*I_RAW +  57.40*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99835
Current error model SIG(F2)^2 = 239.26*I_RAW +  62.90*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99976
Current error model SIG(F2)^2 = 238.34*I_RAW +  63.45*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99996
Current error model SIG(F2)^2 = 238.21*I_RAW +  63.53*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99996
Final error model SIG(F2)^2 = 238.21*I_RAW +  63.53*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3897518-    440396           308        966068.87          30.97     100.00
    438803-    192689           308        291932.07          15.36     100.00
    191515-    108714           308        137855.72          10.90     100.00
    108489-     61403           308         84835.87           7.56     100.00
     61214-     38120           308         49042.08           5.47      99.35
     38049-     22403           308         29780.44           4.24      78.57
     22384-     11150           308         16330.49           3.02      42.86
     11146-      5306           308          7987.90           1.92       6.17
      5287-      1296           308          3256.72           1.11       0.32
      1289-    -13680           312         -1530.23          -0.37       0.00
------------------------------------------------------------------------------------
   3897518-    -13680          3084        158348.36           8.01      62.65
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           308        482269.79          20.73       85.39
      1.87-      1.60           308        227148.03          11.91       75.97
      1.60-      1.34           308        240439.22          10.53       79.55
      1.34-      1.21           308        109864.20           7.02       65.26
      1.21-      1.10           308        180055.61           9.77       77.92
      1.10-      1.02           308        120813.84           6.99       74.68
      1.02-      0.93           308         74080.04           4.25       54.55
      0.93-      0.87           308         55483.92           3.53       46.10
      0.87-      0.82           308         61727.70           3.26       39.61
      0.82-      0.73           312         33226.21           2.17       27.88
------------------------------------------------------------------------------------
      6.41-      0.73          3084        158348.36           8.01       62.65
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           308        482269.79          20.73       85.39
      6.41-      1.60           616        354708.91          16.32       80.68
      6.41-      1.34           924        316619.01          14.39       80.30
      6.41-      1.21          1232        264930.31          12.55       76.54
      6.41-      1.10          1540        247955.37          11.99       76.82
      6.41-      1.02          1848        226765.11          11.16       76.46
      6.41-      0.93          2156        204952.96          10.17       73.33
      6.41-      0.87          2464        186269.33           9.34       69.93
      6.41-      0.82          2772        172431.37           8.66       66.56
      6.41-      0.73          3084        158348.36           8.01       62.65
------------------------------------------------------------------------------------
      6.41-      0.73          3084        158348.36           8.01       62.65
 
Scale applied to data: s=0.257 (maximum obs:3897517.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.127; Rsigma      0.070:  data 3084  -> merged 206
With outlier rejection...
Rint      0.117; Rsigma      0.070:  data 3063  -> merged 206
Rejected total: 21, method kkm 11, method Blessing 10

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.848), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.727362, 6.423905


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    2.14       15       16    16.00    93.75      240
   2.08 -    1.60       16       16    25.50   100.00      408
   1.54 -    1.29       16       16    22.44   100.00      359
   1.28 -    1.18       16       16    22.50   100.00      360
   1.17 -    1.07       16       16    18.00   100.00      288
   1.06 -    0.97       16       16    19.31   100.00      309
   0.97 -    0.93       16       16    14.25   100.00      228
   0.93 -    0.88       16       16    13.06   100.00      209
   0.88 -    0.84       16       16    14.44   100.00      231
   0.84 -    0.80       19       19    12.26   100.00      233
 ---------------------------------------------------------------
  12.88 -    0.80      162      163    17.69    99.39     2865
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:42:41 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864369   3.866195  12.859204  90.0206  90.0058  89.9806 

    3047 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.14


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1519   1528   1493   1525   2270   2034   2044   3047


N (int>3sigma) =      0    957    976   1023    854   1478   1266   1272   1911


Mean intensity =    0.0   41.8   41.1   29.5   16.4   37.5   42.8   42.4   40.8


Mean int/sigma =    0.0    8.5    8.4    7.5    4.9    8.1    8.2    8.2    8.1

Lattice type: P chosen          Volume:       192.12

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.866   12.859   89.98   89.99   89.98 

Niggli form:     a.a =    14.933      b.b =    14.947      c.c =   165.359
                 b.c =     0.018      a.c =     0.005      a.b =     0.005 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.024    TETRAGONAL P-lattice R(int) = 0.113 [  2765] Vol =    192.1
Cell:    3.864   3.866  12.859   89.98   89.99   89.98    Volume:       192.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.025  ORTHORHOMBIC C-lattice R(int) = 0.111 [  2723] Vol =    384.2
Cell:    5.467   5.465  12.859   89.99   89.98   89.97    Volume:       384.24
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.019  ORTHORHOMBIC P-lattice R(int) = 0.112 [  2705] Vol =    192.1
Cell:    3.864   3.866  12.859   89.98   89.99   89.98    Volume:       192.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.019    MONOCLINIC C-lattice R(int) = 0.109 [  2496] Vol =    192.1
Cell:    5.467   5.465  12.859   89.99   90.02   90.03    Volume:       384.24
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.022    MONOCLINIC C-lattice R(int) = 0.109 [  2496] Vol =    192.1
Cell:    5.467   5.465  12.859   90.01   90.02   89.97    Volume:       384.24
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.110 [  2487] Vol =    192.1
Cell:    3.864   3.866  12.859   90.02   90.01   89.98    Volume:       192.12
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.109 [  2529] Vol =    192.1
Cell:    3.864  12.859   3.866   89.98   90.02   90.01    Volume:       192.12
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.007    MONOCLINIC P-lattice R(int) = 0.107 [  2480] Vol =    192.1
Cell:    3.866   3.864  12.859   90.01   90.02   89.98    Volume:       192.12
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.102 [  2111] Vol =    192.1
Cell:    3.864   3.866  12.859   89.98   89.99   89.98    Volume:       192.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1519   1528   1493   1525   2270   2044   2034   3047


N (int>3sigma) =      0    957    976   1023    854   1478   1272   1266   1911


Mean intensity =    0.0   41.8   41.1   29.5   16.4   37.5   42.4   42.8   40.8


Mean int/sigma =    0.0    8.5    8.4    7.5    4.9    8.1    8.2    8.2    8.1


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.096 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        25    38    82    24   487   455   460   319
 N I>3s   15    24     0     0   366   303   287   190
 <I>    45.9  41.5   0.0   0.2  40.2  47.4  19.3  29.9
 <I/s>   7.3   8.1   0.1   0.3  10.3  10.4   5.8   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.112     2694
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.113     2766

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864369   3.866195  12.859204  89.9794  89.9942  89.9806
ZERR    1.00   0.000541   0.000574   0.001956   0.0122   0.0118   0.0117
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3561866-  296323      446      436       25   17.4    781364.50    26.99    0.091    0.111
   295205-  113651      399      393       25   15.7    184488.77    11.84    0.137    0.179
   112598-   57011      462      458       25   18.3     87590.45     7.70    0.172    0.243
    55588-   29124      419      418       25   16.7     40989.61     4.82    0.238    0.311
    29093-   14444      381      381       25   15.2     22195.20     3.63    0.255    0.330
    14365-    6246      284      284       25   11.4      9888.33     1.95    0.346    0.476
     6245-    2225      308      308       25   12.3      4071.32     1.20    0.523    0.820
     1797-   -2758      385      385       31   12.4       509.39     0.17    0.949    3.745
------------------------------------------------------------------------------------------
  3561866-   -2758     3084     3063      206   14.9    157735.50     7.94    0.117    0.150
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      479      477       25            19.1    375459.65    17.37    0.079    0.102     0.033
1.69-1.27      575      568       25            22.7    213287.72     9.90    0.112    0.127     0.055
1.26-1.07      543      540       25            21.6    149848.34     8.37    0.142    0.186     0.079
1.07-0.96      451      447       25            17.9    112076.77     6.21    0.159    0.198     0.104
0.96-0.89      343      343       25            13.7     56498.95     3.70    0.206    0.279     0.170
0.89-0.83      343      341       25            13.6     63584.33     3.31    0.141    0.165     0.152
0.82-0.77      229      229       25             9.2     26584.34     1.89    0.240    0.281     0.285
0.77-0.73      121      118       31             3.8     40140.06     2.54    0.176    0.222     0.244
------------------------------------------------------------------------------------------------------
 inf-0.73     3084     3063      206            14.9    157735.50     7.94    0.117    0.150     0.070
 inf-0.80     2884     2866      162            17.7    166459.22     8.33    0.116    0.146     0.067
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      477       26       25   96.2     19.1    375459.65    78.83    0.079    0.009
1.69-1.27      568       25       25  100.0     22.7    213287.72    51.19    0.112    0.015
1.26-1.07      540       25       25  100.0     21.6    149848.34    41.08    0.142    0.022
1.07-0.96      447       25       25  100.0     17.9    112076.77    28.50    0.159    0.028
0.96-0.89      343       25       25  100.0     13.7     56498.95    14.83    0.206    0.052
0.89-0.83      341       25       25  100.0     13.6     63584.33    12.33    0.141    0.042
0.82-0.77      229       25       25  100.0      9.2     26584.34     6.09    0.240    0.104
0.77-0.73      118       34       31   91.2      3.8     40140.06     5.59    0.176    0.125
--------------------------------------------------------------------------------------------
 inf-0.73     3063      210      206   98.1     14.9    157735.50    36.88    0.117    0.024
 inf-0.80     2866      163      162   99.4     17.7    166459.22    39.03    0.116    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:45:09 2017)
ID: 2156; threads 26; handles 891; mem 412768.00 (811488.00)kB; time: 2d 22h 9m 52s

MEMORY INFO: Memory PF:981.0, Ph:990.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:405.0,peak PF: 507.8, WS: 226.7, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:45:09 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000023    0.000023    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000023    0.000009 )
      3.86872 (    0.00054 )     3.86925 (    0.00058 )    12.88557 (    0.00196 )
     89.93104 (    0.01225 )    89.70881 (    0.01180 )    89.99474 (    0.01171 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:45:09 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000023    0.000023    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033690   -0.000011    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000011    0.033658    0.000004   (  0.000006    0.000009    0.000002 )
       0.000001    0.000004    0.003043   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.886(2)        
      89.931(12) 89.709(12) 89.995(12) 
      V = 192.88(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.848(2)       
      90.0       90.0       90.0      
      V = 192.12(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
PROFFITPEAK info: 183 peaks in the peak location table
UB fit with 61 obs out of 71 (total:71,skipped:0) (85.92%)
   UB - matrix:
       0.095565    0.058565   -0.043546   (  0.000207    0.000385    0.000093 )
      -0.067190   -0.138116   -0.029943   (  0.000273    0.000508    0.000123 )
      -0.140930    0.105573   -0.014996   (  0.000152    0.000283    0.000068 )
   M - matrix:
       0.033508   -0.000002   -0.000036   (  0.000069    0.000077    0.000020 )
      -0.000002    0.033651    0.000002   (  0.000077    0.000159    0.000030 )
      -0.000036    0.000002    0.003018   (  0.000020    0.000030    0.000011 )
    unit cell:
       3.875(6)  3.867(8) 12.91(2)        
      90.01(15) 89.79(13) 90.00(14) 
      V = 193.5(6) 
UB fit with 61 obs out of 71 (total:71,skipped:0) (85.92%)
   UB - matrix:
       0.095565    0.058565   -0.043546   (  0.000207    0.000385    0.000093 )
      -0.067190   -0.138116   -0.029943   (  0.000273    0.000508    0.000123 )
      -0.140930    0.105573   -0.014996   (  0.000152    0.000283    0.000068 )
   M - matrix:
       0.033508   -0.000002   -0.000036   (  0.000069    0.000077    0.000020 )
      -0.000002    0.033651    0.000002   (  0.000077    0.000159    0.000030 )
      -0.000036    0.000002    0.003018   (  0.000020    0.000030    0.000011 )
    unit cell:
       3.875(6)  3.867(8) 12.91(2)        
      90.01(15) 89.79(13) 90.00(14) 
      V = 193.5(6) 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
UB fit with 66 obs out of 71 (total:71,skipped:0) (92.96%)
   UB - matrix:
       0.095493    0.058600   -0.043556   (  0.000194    0.000354    0.000087 )
      -0.067338   -0.137917   -0.029918   (  0.000253    0.000460    0.000113 )
      -0.140963    0.105718   -0.014969   (  0.000137    0.000251    0.000061 )
   M - matrix:
       0.033524   -0.000019   -0.000035   (  0.000064    0.000070    0.000018 )
      -0.000019    0.033631   -0.000009   (  0.000070    0.000144    0.000027 )
      -0.000035   -0.000009    0.003016   (  0.000018    0.000027    0.000010 )
    unit cell:
       3.874(5)  3.868(7) 12.92(2)        
      89.95(14) 89.80(12) 89.97(13) 
      V = 193.5(6) 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
71 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"
Run 7 Omega scan: (-64.000 - -14.000,50 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 395 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
30 of 130 peaks identified as outliers and rejected
100 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
100 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7.tabbin file
100 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 2.31  |        10    |    1.127 ( 0.197)   |    0.759 ( 0.061)   |    3.296 ( 0.680)   |
  2.14- 1.85  |        10    |    1.498 ( 0.219)   |    0.793 ( 0.093)   |    2.906 ( 1.009)   |
  1.85- 1.67  |        10    |    1.655 ( 0.432)   |    0.762 ( 0.100)   |    2.820 ( 0.883)   |
  1.66- 1.52  |        10    |    1.826 ( 0.448)   |    0.736 ( 0.141)   |    2.866 ( 1.058)   |
  1.48- 1.33  |        10    |    1.903 ( 0.539)   |    0.786 ( 0.135)   |    3.564 ( 0.725)   |
  1.26- 1.18  |        10    |    1.950 ( 0.509)   |    0.718 ( 0.123)   |    2.673 ( 0.998)   |
  1.18- 1.10  |        10    |    2.057 ( 0.530)   |    0.809 ( 0.103)   |    3.040 ( 0.752)   |
  1.10- 1.02  |        10    |    1.764 ( 0.338)   |    0.737 ( 0.067)   |    3.350 ( 0.995)   |
  1.02- 0.89  |        10    |    2.001 ( 0.561)   |    0.711 ( 0.119)   |    2.856 ( 1.138)   |
  0.88- 0.76  |        10    |    1.722 ( 0.457)   |    0.699 ( 0.054)   |    2.376 ( 1.086)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 0.76  |       100    |    1.750 ( 0.513)   |    0.751 ( 0.110)   |    2.975 ( 1.001)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
UB fit with 99 obs out of 100 (total:100,skipped:0) (99.00%)
   UB - matrix:
       0.094816    0.058220   -0.043765   (  0.000043    0.000065    0.000018 )
      -0.068124   -0.137694   -0.029899   (  0.000051    0.000079    0.000021 )
      -0.141224    0.105746   -0.014993   (  0.000043    0.000065    0.000018 )
   M - matrix:
       0.033575   -0.000033    0.000005   (  0.000016    0.000015    0.000004 )
      -0.000033    0.033531   -0.000017   (  0.000015    0.000027    0.000005 )
       0.000005   -0.000017    0.003034   (  0.000004    0.000005    0.000002 )
    unit cell:
       3.8710(12)  3.8735(14) 12.877(4)       
      89.91(3)    90.03(3)    89.94(3)  
      V = 193.08(11) 
OTKP changes: 99 1 1 1 
OTKP changes: 99 1 1 1 
OTKP changes: 99 1 1 1 
   No constraint
   UB - matrix:
       0.094832    0.058353   -0.043758   (  0.000039    0.000060    0.000016 )
      -0.068188   -0.137790   -0.029899   (  0.000052    0.000079    0.000021 )
      -0.141208    0.105677   -0.014999   (  0.000040    0.000062    0.000017 )
   M - matrix:
       0.033583    0.000007    0.000007   (  0.000015    0.000015    0.000004 )
       0.000007    0.033559   -0.000019   (  0.000015    0.000026    0.000005 )
       0.000007   -0.000019    0.003034   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094832    0.058353   -0.043758   (  0.000039    0.000060    0.000016 )
      -0.068188   -0.137790   -0.029899   (  0.000052    0.000079    0.000021 )
      -0.141208    0.105677   -0.014999   (  0.000040    0.000062    0.000017 )
   M - matrix:
       0.033589    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033589    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000001 )
UB fit with 99 obs out of 100 (total:100,skipped:0) (99.00%)
    unit cell:
       3.8706(11)  3.8719(13) 12.878(4)       
      89.89(3)    90.04(2)    90.01(3)  
      V = 193.00(11) 
    unit cell:
       3.8720(3)  3.8720(3) 12.873(3)       
      90.0       90.0       90.0      
      V = 193.00(5) 

*** 3D peak analysis started - run 7 (2nd cycle) ***
Run 7 Omega scan: (-64.000 - -14.000,50 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 394 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094832    0.058353   -0.043758   (  0.000039    0.000060    0.000016 )
      -0.068188   -0.137790   -0.029899   (  0.000052    0.000079    0.000021 )
      -0.141208    0.105677   -0.014999   (  0.000040    0.000062    0.000017 )
   M - matrix:
       0.033583    0.000007    0.000007   (  0.000015    0.000015    0.000004 )
       0.000007    0.033559   -0.000019   (  0.000015    0.000026    0.000005 )
       0.000007   -0.000019    0.003034   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094832    0.058353   -0.043758   (  0.000039    0.000060    0.000016 )
      -0.068188   -0.137790   -0.029899   (  0.000052    0.000079    0.000021 )
      -0.141208    0.105677   -0.014999   (  0.000040    0.000062    0.000017 )
   M - matrix:
       0.033589    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033589    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000001 )
UB fit with 99 obs out of 100 (total:100,skipped:0) (99.00%)
    unit cell:
       3.8706(11)  3.8719(13) 12.878(4)       
      89.89(3)    90.04(2)    90.01(3)  
      V = 193.00(11) 
    unit cell:
       3.8720(3)  3.8720(3) 12.873(3)       
      90.0       90.0       90.0      
      V = 193.00(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094832    0.058353   -0.043758   (  0.000039    0.000060    0.000016 )
      -0.068188   -0.137790   -0.029899   (  0.000052    0.000079    0.000021 )
      -0.141208    0.105677   -0.014999   (  0.000040    0.000062    0.000017 )
   M - matrix:
       0.033583    0.000007    0.000007   (  0.000015    0.000015    0.000004 )
       0.000007    0.033559   -0.000019   (  0.000015    0.000026    0.000005 )
       0.000007   -0.000019    0.003034   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094832    0.058353   -0.043758   (  0.000039    0.000060    0.000016 )
      -0.068188   -0.137790   -0.029899   (  0.000052    0.000079    0.000021 )
      -0.141208    0.105677   -0.014999   (  0.000040    0.000062    0.000017 )
   M - matrix:
       0.033589    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033589    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000001 )
UB fit with 99 obs out of 100 (total:100,skipped:0) (99.00%)
    unit cell:
       3.8706(11)  3.8719(13) 12.878(4)       
      89.89(3)    90.04(2)    90.01(3)  
      V = 193.00(11) 
    unit cell:
       3.8720(3)  3.8720(3) 12.873(3)       
      90.0       90.0       90.0      
      V = 193.00(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
32 of 130 peaks identified as outliers and rejected
98 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
98 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7.tabbin file
98 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 2.47  |        10    |    1.143 ( 0.209)   |    0.731 ( 0.078)   |    3.333 ( 0.677)   |
  2.30- 1.85  |        10    |    1.534 ( 0.222)   |    0.789 ( 0.092)   |    2.937 ( 1.051)   |
  1.85- 1.66  |        10    |    1.707 ( 0.401)   |    0.774 ( 0.106)   |    2.863 ( 0.767)   |
  1.66- 1.48  |        10    |    1.889 ( 0.471)   |    0.733 ( 0.130)   |    2.893 ( 1.078)   |
  1.43- 1.26  |        10    |    1.819 ( 0.495)   |    0.790 ( 0.137)   |    3.366 ( 0.938)   |
  1.23- 1.18  |        10    |    2.040 ( 0.556)   |    0.718 ( 0.122)   |    2.670 ( 0.778)   |
  1.18- 1.10  |        10    |    2.152 ( 0.563)   |    0.800 ( 0.092)   |    3.116 ( 0.759)   |
  1.09- 1.02  |        10    |    1.894 ( 0.479)   |    0.751 ( 0.060)   |    3.060 ( 0.665)   |
  1.02- 0.89  |        10    |    1.746 ( 0.508)   |    0.724 ( 0.107)   |    2.615 ( 1.278)   |
  0.88- 0.80  |         8    |    1.762 ( 0.343)   |    0.729 ( 0.113)   |    2.182 ( 0.982)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 0.80  |        98    |    1.769 ( 0.518)   |    0.754 ( 0.110)   |    2.918 ( 0.971)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.9  |       108    |    1.316 ( 0.483)   |    0.818 ( 0.093)   |    3.474 ( 0.851)   |
 13.0-18.3  |       108    |    1.457 ( 0.582)   |    0.811 ( 0.097)   |    3.302 ( 1.006)   |
 18.3-23.2  |       108    |    1.434 ( 0.615)   |    0.783 ( 0.109)   |    3.131 ( 0.904)   |
 23.2-26.0  |       108    |    1.409 ( 0.543)   |    0.730 ( 0.102)   |    3.130 ( 1.042)   |
 26.1-29.1  |       108    |    1.489 ( 0.587)   |    0.703 ( 0.107)   |    3.024 ( 1.039)   |
 29.2-32.1  |       108    |    1.520 ( 0.555)   |    0.689 ( 0.105)   |    2.948 ( 0.985)   |
 32.2-34.8  |       108    |    1.441 ( 0.647)   |    0.655 ( 0.112)   |    2.960 ( 1.094)   |
 34.8-37.6  |       108    |    1.472 ( 0.531)   |    0.658 ( 0.119)   |    2.711 ( 1.103)   |
 37.6-41.6  |       108    |    1.601 ( 0.656)   |    0.629 ( 0.113)   |    2.836 ( 1.167)   |
 41.6-49.7  |       110    |    1.448 ( 0.574)   |    0.573 ( 0.114)   |    2.589 ( 0.955)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1082    |    1.459 ( 0.583)   |    0.705 ( 0.132)   |    3.010 ( 1.049)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0030 b=0.93
 e2 dimension: a=-0.0114 b=1.37
 e3 dimension: a=-0.0055 b=1.22

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3077 lp-corr:      2651
Maximum peak integral for reflections I/sig<=    100 - raw:    416157 lp-corr:    124820
Maximum peak integral for reflections I/sig<=  10000 - raw:   1398166 lp-corr:    405728
PROFFITPEAK - Finished at Mon May 08 20:45:20 2017
PROFFITMAIN - Started at Mon May 08 20:45:20 2017
OTKP changes: 1078 2 7 5 
OTKP changes: 1078 2 7 5 
OTKP changes: 1078 2 7 5 
   No constraint
   UB - matrix:
       0.095106    0.057524   -0.043799   (  0.000022    0.000022    0.000009 )
      -0.067589   -0.138634   -0.029755   (  0.000024    0.000025    0.000009 )
      -0.141435    0.105037   -0.015252   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033617   -0.000015    0.000003   (  0.000008    0.000006    0.000002 )
      -0.000015    0.033561    0.000004   (  0.000006    0.000009    0.000002 )
       0.000003    0.000004    0.003036   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095106    0.057524   -0.043799   (  0.000022    0.000022    0.000009 )
      -0.067589   -0.138634   -0.029755   (  0.000024    0.000025    0.000009 )
      -0.141435    0.105037   -0.015252   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033584    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033584    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000001 )
UB fit with 1079 obs out of 1082 (total:1082,skipped:0) (99.72%)
    unit cell:
       3.8686(5)  3.8718(5) 12.8722(18)       
      90.020(11) 90.015(11) 89.975(11)  
      V = 192.80(5) 
    unit cell:
       3.87077(14)  3.87077(14) 12.8683(12)       
      90.0         90.0         90.0        
      V = 192.80(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed

*** 3D integration started - run 7 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
UB fit with 97 obs out of 98 (total:98,skipped:0) (98.98%)
   UB - matrix:
       0.094698    0.058318   -0.043795   (  0.000036    0.000056    0.000016 )
      -0.068370   -0.137733   -0.029885   (  0.000053    0.000083    0.000023 )
      -0.141258    0.105760   -0.014999   (  0.000040    0.000063    0.000017 )
   M - matrix:
       0.033596    0.000000    0.000015   (  0.000015    0.000015    0.000004 )
       0.000000    0.033556   -0.000024   (  0.000015    0.000027    0.000005 )
       0.000015   -0.000024    0.003036   (  0.000004    0.000005    0.000002 )
    unit cell:
       3.8698(11)  3.8721(14) 12.873(4)       
      89.86(3)    90.08(2)    90.00(3)  
      V = 192.89(11) 
OTKP changes: 97 1 1 1 
OTKP changes: 97 1 1 1 
OTKP changes: 97 1 1 1 
   No constraint
   UB - matrix:
       0.094624    0.058327   -0.043756   (  0.000036    0.000056    0.000016 )
      -0.068324   -0.137589   -0.029862   (  0.000054    0.000084    0.000023 )
      -0.141159    0.105601   -0.014996   (  0.000040    0.000062    0.000017 )
   M - matrix:
       0.033548    0.000013    0.000017   (  0.000015    0.000015    0.000004 )
       0.000013    0.033484   -0.000027   (  0.000015    0.000027    0.000005 )
       0.000017   -0.000027    0.003031   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094624    0.058327   -0.043756   (  0.000036    0.000056    0.000016 )
      -0.068324   -0.137589   -0.029862   (  0.000054    0.000084    0.000023 )
      -0.141159    0.105601   -0.014996   (  0.000040    0.000062    0.000017 )
   M - matrix:
       0.033546    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033546    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003037   (  0.000000    0.000000    0.000001 )
UB fit with 97 obs out of 98 (total:98,skipped:0) (98.98%)
    unit cell:
       3.8726(11)  3.8763(14) 12.883(4)       
      89.85(3)    90.09(2)    90.02(3)  
      V = 193.39(11) 
    unit cell:
       3.8751(3)  3.8751(3) 12.879(2)       
      90.0       90.0       90.0      
      V = 193.39(4) 
Run 7 Omega scan: (-64.000 - -14.000,50 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 451 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 7) *******
   No constraint
   UB - matrix:
       0.094624    0.058327   -0.043756   (  0.000036    0.000056    0.000016 )
      -0.068324   -0.137589   -0.029862   (  0.000054    0.000084    0.000023 )
      -0.141159    0.105601   -0.014996   (  0.000040    0.000062    0.000017 )
   M - matrix:
       0.033548    0.000013    0.000017   (  0.000015    0.000015    0.000004 )
       0.000013    0.033484   -0.000027   (  0.000015    0.000027    0.000005 )
       0.000017   -0.000027    0.003031   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094624    0.058327   -0.043756   (  0.000036    0.000056    0.000016 )
      -0.068324   -0.137589   -0.029862   (  0.000054    0.000084    0.000023 )
      -0.141159    0.105601   -0.014996   (  0.000040    0.000062    0.000017 )
   M - matrix:
       0.033546    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033546    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003037   (  0.000000    0.000000    0.000001 )
UB fit with 97 obs out of 98 (total:98,skipped:0) (98.98%)
    unit cell:
       3.8726(11)  3.8763(14) 12.883(4)       
      89.85(3)    90.09(2)    90.02(3)  
      V = 193.39(11) 
    unit cell:
       3.8751(3)  3.8751(3) 12.879(2)       
      90.0       90.0       90.0      
      V = 193.39(4) 
*** End best per run unit cell (run 7) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095184    0.057602   -0.043850   (  0.000022    0.000023    0.000009 )
      -0.067664   -0.138838   -0.029790   (  0.000027    0.000027    0.000010 )
      -0.141589    0.105140   -0.015259   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033686   -0.000009    0.000002   (  0.000009    0.000006    0.000002 )
      -0.000009    0.033648    0.000006   (  0.000006    0.000009    0.000002 )
       0.000002    0.000006    0.003043   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095184    0.057602   -0.043850   (  0.000022    0.000023    0.000009 )
      -0.067664   -0.138838   -0.029790   (  0.000027    0.000027    0.000010 )
      -0.141589    0.105140   -0.015259   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033652    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033652    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
UB fit with 1079 obs out of 1082 (total:1082,skipped:0) (99.72%)
    unit cell:
       3.8646(5)  3.8668(6) 12.8579(19)       
      90.033(12) 90.014(12) 89.984(12)  
      V = 192.14(5) 
    unit cell:
       3.8669(2)  3.8669(2) 12.8497(19)       
      90.0       90.0       90.0        
      V = 192.14(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 3 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
3227 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:45:24 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - -14.000,50 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1236.5745 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-14838.8965 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      214     546     786     986    1124    1542    2132    2704    3061    3200    3226
Percent      6.6    16.9    24.4    30.6    34.8    47.8    66.1    83.8    94.9    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3223     99.88 (completely separated)
 10- 20            4      0.12
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3227    100.00%
Overall                   0.13% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    452220           322       1070133.40          72.34     100.00
    451806-    209689           322        302603.45          36.43     100.00
    209687-    111723           322        147808.44          23.49     100.00
    111623-     65891           322         87020.51          16.00     100.00
     65693-     39234           322         51367.97          10.77     100.00
     39161-     22678           322         30492.39           7.72      97.20
     22577-     11863           322         16929.92           4.66      68.63
     11861-      5514           322          8239.27           2.48      27.64
      5512-      1462           322          3438.97           1.06       2.17
      1440-    -14839           328         -1379.68          -0.29       0.00
------------------------------------------------------------------------------------
   4926351-    -14839          3226        171343.62          17.44      69.44
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           322        550438.04          47.49       86.65
      1.87-      1.60           322        225443.96          26.34       82.92
      1.60-      1.34           322        265942.67          23.86       86.02
      1.34-      1.21           322        117705.50          15.40       71.12
      1.21-      1.10           322        192250.98          21.52       82.61
      1.10-      1.02           322        127153.07          14.95       85.09
      1.02-      0.93           322         76181.75           8.54       62.73
      0.93-      0.87           322         60105.24           6.93       51.86
      0.87-      0.82           322         66799.90           6.00       50.00
      0.82-      0.71           328         33974.76           3.58       35.98
------------------------------------------------------------------------------------
      6.41-      0.71          3226        171343.62          17.44       69.44
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:45:24 2017
Sorting 3226 observations
124 unique observations with >     7.00 F2/sig(F2)
3226 observations in 7 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2      47     591
Total number of frames 591
Maximum number of 124 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
3226 observations in 7 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      20     113
    7       0       9     123
Total number of frames 123
Number of detector regions 16
Observations within the detector region: min=100 (region #14), max=313 (region #4), average=201.6
1785 observations >     7.00 F2/sig(F2)
1785 observations in 7 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      20     113
    7       0       9     123
Total number of frames 123
Observations within the detector region: min=51 (region #14), max=165 (region #7), average=111.6
Removing 'redundancy=1' reflections
Average redundancy: 12.5 (Out of 1785 removed 8 = 1777, unique = 142)
1777 observations in 7 runs
Run #  start #  end #  total #
    1       0      21      22
    2       0      20      43
    3       0      22      66
    4       0      12      79
    5       0      12      92
    6       0      20     113
    7       0       9     123
Total number of frames 123
Observations within the detector region: min=51 (region #14), max=165 (region #7), average=111.1
142 unique data precomputed (should be 142)
142 unique data with 1777 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 12.5 (Out of 1777 removed 0 = 1777, unique = 142)
142 unique data precomputed (should be 142)
142 unique data with 1777 observations
RMS deviation of equivalent data = 0.29775
Rint = 0.16502
8 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15524,  wR=   0.26515
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.16213,  wR=   0.26600,  Acormin=0.815,  Acormax=1.219, Acor_av=0.935
 F test:    Probability=0.000, F=     0.914
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.15879,  wR=   0.26289,  Acormin=0.764,  Acormax=1.273, Acor_av=0.939
 F test:    Probability=0.000, F=     0.951
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.14825,  wR=   0.25102,  Acormin=0.504,  Acormax=1.572, Acor_av=0.819
 F test:    Probability=0.953, F=     1.087
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.14539,  wR=   0.24609,  Acormin=0.484,  Acormax=1.545, Acor_av=0.818
 F test:    Probability=0.771, F=     1.038
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.15004,  wR=   0.24968,  Acormin=0.425,  Acormax=1.583, Acor_av=0.744
 F test:    Probability=0.000, F=     0.970
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.14897,  wR=   0.24267,  Acormin=0.419,  Acormax=2.087, Acor_av=0.744
 F test:    Probability=0.000, F=     0.982
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.14744,  wR=   0.23626,  Acormin=0.382,  Acormax=2.067, Acor_av=0.748
 F test:    Probability=0.508, F=     1.001
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.15308,  wR=   0.23843,  Acormin=0.320,  Acormax=1.930, Acor_av=0.693
 F test:    Probability=0.000, F=     0.924
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.16436,  wR=   0.25663,  Acormin=0.137,  Acormax=2.019, Acor_av=0.469
 F test:    Probability=0.000, F=     0.796
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.13374,  wR=   0.22670,  Acormin=0.320,  Acormax=2.230, Acor_av=0.679
 F test:    Probability=1.000, F=     1.206
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.14096,  wR=   0.22965,  Acormin=0.189,  Acormax=1.927, Acor_av=0.621
 F test:    Probability=0.945, F=     1.083
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.11299,  wR=   0.20409,  Acormin=0.141,  Acormax=0.551, Acor_av=0.270
 F test:    Probability=1.000, F=     1.679
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.10998,  wR=   0.19751,  Acormin=0.154,  Acormax=0.610, Acor_av=0.281
 F test:    Probability=1.000, F=     1.760
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.10799,  wR=   0.19431,  Acormin=0.154,  Acormax=0.572, Acor_av=0.286
 F test:    Probability=1.000, F=     1.807

Final absorption model (ne=4, no=0):
   Rint=   0.14825, Acormin=0.504, Acormax=1.572, Acor_av=0.819

Combined refinement in use
Rint:    0.17742
There are 123 active scales (one needs to be fixed)
Refinement control: frame scale #38 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00474
Absorption correction model - max even order: 4, max odd order: 0 (14 parameters)
Refinement control: 160 pars with 12880 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.29775
Using Levenberg-Marquardt:    0.00010
New wR=   0.17846
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16502 with corrections    0.12626
Rint for all data:        0.17742 with corrections    0.13946
4 observations identified as outliers and rejected
Cycle 2
wR=   0.16890
Using Levenberg-Marquardt:    0.00001
New wR=   0.16204
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16094 with corrections    0.11735
Rint for all data:        0.17742 with corrections    0.13350
1 observations identified as outliers and rejected
Cycle 3
wR=   0.16381
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.16006
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16143 with corrections    0.11700
Rint for all data:        0.17742 with corrections    0.13243
0 observations identified as outliers and rejected
Cycle 4
wR=   0.16006
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.16125
Using Levenberg-Marquardt:    0.10000
New wR=   0.16003
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16143 with corrections    0.11676
Rint for all data:        0.17742 with corrections    0.13221
Final wR=   0.16003
Final frame scales: Min=  0.9148 Max=  1.9599
Final detector scales: Min=  0.8346 Max=  1.0000
Final absorption correction factors: Amin=  0.2652 Amax=  1.6083
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-15862.5732 max=3936920.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=376.9759 max=31707.7949

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/7 frame:2/111
3226 reflections read from tmp file
575 reflections are rejected (560 as outliers, 15 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     23     15     21     13      9      7     19     27    134

Initial Chi^2=   2.00119
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.90758
Current error model SIG(F2)^2 = 255.05*I_RAW +  57.34*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98253
Current error model SIG(F2)^2 = 201.59*I_RAW +  87.87*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99792
Current error model SIG(F2)^2 = 193.48*I_RAW +  92.68*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99969
Current error model SIG(F2)^2 = 192.37*I_RAW +  93.49*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99995
Current error model SIG(F2)^2 = 192.20*I_RAW +  93.62*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99995
Final error model SIG(F2)^2 = 192.20*I_RAW +  93.62*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3936921-    431565           322        958271.80          34.47     100.00
    431396-    193704           322        291097.69          16.83     100.00
    190919-    108910           322        136605.63          12.10     100.00
    108889-     61688           322         84669.56           8.32     100.00
     61650-     38547           322         49532.17           6.01     100.00
     38501-     22784           322         30158.13           4.64      90.68
     22776-     11688           322         16856.30           3.23      46.58
     11634-      5482           322          8268.60           1.97       6.52
      5474-      1428           322          3420.73           1.14       1.24
      1428-    -15863           328         -1437.58          -0.34       0.00
------------------------------------------------------------------------------------
   3936921-    -15863          3226        157448.24           8.82      64.38
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           322        479652.84          22.87       85.40
      1.87-      1.60           322        222299.66          12.95       75.47
      1.60-      1.34           322        244085.83          11.87       81.68
      1.34-      1.21           322        110486.22           7.79       66.77
      1.21-      1.10           322        178735.79          10.76       78.26
      1.10-      1.02           322        119223.41           7.73       76.40
      1.02-      0.93           322         73642.50           4.67       58.07
      0.93-      0.87           322         56106.59           3.88       49.07
      0.87-      0.82           322         59551.95           3.48       41.30
      0.82-      0.71           328         33016.24           2.32       32.01
------------------------------------------------------------------------------------
      6.41-      0.71          3226        157448.24           8.82       64.38
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           322        479652.84          22.87       85.40
      6.41-      1.60           644        350976.25          17.91       80.43
      6.41-      1.34           966        315346.11          15.89       80.85
      6.41-      1.21          1288        264131.14          13.87       77.33
      6.41-      1.10          1610        247052.07          13.25       77.52
      6.41-      1.02          1932        225747.29          12.33       77.33
      6.41-      0.93          2254        204018.04          11.23       74.58
      6.41-      0.87          2576        185529.11          10.31       71.39
      6.41-      0.82          2898        171531.64           9.56       68.05
      6.41-      0.71          3226        157448.24           8.82       64.38
------------------------------------------------------------------------------------
      6.41-      0.71          3226        157448.24           8.82       64.38
 
Scale applied to data: s=0.254 (maximum obs:3936920.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.132; Rsigma      0.065:  data 3226  -> merged 283
With outlier rejection...
Rint      0.121; Rsigma      0.065:  data 3190  -> merged 283
Rejected total: 36, method kkm 25, method Blessing 11

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.850), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713626, 6.424852


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    1.87       20       21    17.75    95.24      355
   1.85 -    1.44       21       21    22.14   100.00      465
   1.43 -    1.24       21       21    17.05   100.00      358
   1.23 -    1.14       21       21    16.81   100.00      353
   1.12 -    1.04       21       21    14.76   100.00      310
   1.04 -    0.96       21       21    11.62   100.00      244
   0.96 -    0.92       21       21    10.33   100.00      217
   0.92 -    0.88       21       21    10.38   100.00      218
   0.88 -    0.85       21       21     9.67   100.00      203
   0.84 -    0.80       29       29     8.97   100.00      260
 ---------------------------------------------------------------
  12.88 -    0.80      217      218    13.75    99.54     2983
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:45:25 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864622   3.866764  12.857869  90.0332  90.0137  89.9840 

    3190 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.75


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1586   1596   1576   1597   2379   2133   2140   3190


N (int>3sigma) =      0   1026   1042   1112    917   1590   1362   1363   2051


Mean intensity =    0.0   41.0   39.7   28.2   16.7   36.3   41.2   40.8   39.7


Mean int/sigma =    0.0    9.1    8.9    8.1    5.3    8.7    8.8    8.8    8.7

Lattice type: P chosen          Volume:       192.14

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.867   12.858   89.97   89.99   89.98 

Niggli form:     a.a =    14.935      b.b =    14.952      c.c =   165.325
                 b.c =     0.029      a.c =     0.012      a.b =     0.004 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.036    TETRAGONAL P-lattice R(int) = 0.121 [  2907] Vol =    192.1
Cell:    3.865   3.867  12.858   89.97   89.99   89.98    Volume:       192.14
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.036  ORTHORHOMBIC C-lattice R(int) = 0.120 [  2865] Vol =    384.3
Cell:    5.468   5.466  12.858   89.99   89.97   89.97    Volume:       384.29
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.031  ORTHORHOMBIC P-lattice R(int) = 0.120 [  2846] Vol =    192.1
Cell:    3.865   3.867  12.858   89.97   89.99   89.98    Volume:       192.14
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.024    MONOCLINIC C-lattice R(int) = 0.118 [  2636] Vol =    192.1
Cell:    5.468   5.466  12.858   89.99   90.03   90.03    Volume:       384.29
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.025    MONOCLINIC C-lattice R(int) = 0.118 [  2636] Vol =    192.1
Cell:    5.468   5.466  12.858   90.01   90.03   89.97    Volume:       384.29
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.029    MONOCLINIC P-lattice R(int) = 0.117 [  2627] Vol =    192.1
Cell:    3.865   3.867  12.858   90.03   90.01   89.98    Volume:       192.14
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.031    MONOCLINIC P-lattice R(int) = 0.117 [  2670] Vol =    192.1
Cell:    3.865  12.858   3.867   89.97   90.02   90.01    Volume:       192.14
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.013    MONOCLINIC P-lattice R(int) = 0.116 [  2620] Vol =    192.1
Cell:    3.867   3.865  12.858   90.01   90.03   89.98    Volume:       192.14
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.110 [  2251] Vol =    192.1
Cell:    3.865   3.867  12.858   89.97   89.99   89.98    Volume:       192.14
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1586   1596   1576   1597   2379   2140   2133   3190


N (int>3sigma) =      0   1026   1042   1112    917   1590   1363   1362   2051


Mean intensity =    0.0   41.0   39.7   28.2   16.7   36.3   40.8   41.2   39.7


Mean int/sigma =    0.0    9.1    8.9    8.1    5.3    8.7    8.8    8.8    8.7


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.085 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        30    47    87    26   518   482   486   330
 N I>3s   19    32     0     0   398   330   308   202
 <I>    77.2  68.0   0.1   0.2  39.2  48.5  21.1  32.9
 <I/s>  10.2  11.1   0.2   0.3  11.1  11.4   6.4   7.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.121     2831
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.122     2903

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864622   3.866764  12.857869  89.9668  89.9863  89.9840
ZERR    1.00   0.000534   0.000575   0.001926   0.0121   0.0117   0.0116
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3484774-  318506      438      423       28   15.1    804226.16    30.99    0.098    0.126
   303217-  122599      352      348       28   12.4    212460.16    13.96    0.135    0.161
   122505-   78074      399      392       28   14.0    105346.15     9.75    0.138    0.184
    77914-   44727      318      315       28   11.3     58589.37     6.74    0.184    0.226
    43945-   29664      311      308       28   11.0     36517.57     4.57    0.248    0.281
    29201-   17151      324      324       28   11.6     23645.19     3.93    0.273    0.330
    16988-    8228      279      279       28   10.0     12241.66     2.57    0.283    0.376
     7988-    3512      290      289       28   10.3      5631.11     1.53    0.421    0.606
     3414-     786      267      267       28    9.5      1997.39     0.55    0.786    1.358
      728-   -4615      248      245       31    7.9        73.93     0.03    0.988    4.492
------------------------------------------------------------------------------------------
  3484774-   -4615     3226     3190      283   11.3    156231.29     8.75    0.121    0.158
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      527      521       28            18.6    399956.87    19.79    0.101    0.139     0.030
1.67-1.28      558      548       28            19.6    182136.68    10.19    0.107    0.130     0.055
1.27-1.12      478      475       28            17.0    155421.00     9.31    0.132    0.164     0.069
1.10-1.02      411      406       28            14.5    114872.45     7.69    0.143    0.183     0.093
1.01-0.93      288      288       28            10.3     79386.41     4.81    0.209    0.230     0.122
0.93-0.88      297      292       28            10.4     50272.65     3.71    0.162    0.211     0.173
0.88-0.83      282      280       29             9.7     68703.25     3.88    0.119    0.123     0.138
0.83-0.78      220      220       28             7.9     32530.44     2.24    0.206    0.254     0.239
0.78-0.76       92       89       28             3.2     36020.19     2.68    0.232    0.222     0.253
0.76-0.71       73       71       30             2.4     36392.99     2.54    0.155    0.162     0.236
------------------------------------------------------------------------------------------------------
 inf-0.71     3226     3190      283            11.3    156231.29     8.75    0.121    0.158     0.065
 inf-0.80     3014     2983      217            13.7    164835.24     9.18    0.120    0.155     0.062
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      521       29       28   96.6     18.6    399956.87    87.74    0.101    0.008
1.67-1.28      548       28       28  100.0     19.6    182136.68    43.93    0.107    0.015
1.27-1.12      475       28       28  100.0     17.0    155421.00    37.91    0.132    0.020
1.10-1.02      406       28       28  100.0     14.5    114872.45    29.37    0.143    0.026
1.01-0.93      288       28       28  100.0     10.3     79386.41    15.45    0.209    0.036
0.93-0.88      292       28       28  100.0     10.4     50272.65    12.27    0.162    0.058
0.88-0.83      280       29       29  100.0      9.7     68703.25    11.70    0.119    0.041
0.83-0.78      220       28       28  100.0      7.9     32530.44     6.49    0.206    0.094
0.78-0.76       89       28       28  100.0      3.2     36020.19     5.06    0.232    0.145
0.76-0.71       71       51       30   58.8      2.4     36392.99     4.44    0.155    0.146
--------------------------------------------------------------------------------------------
 inf-0.71     3190      306      283   92.5     11.3    156231.29    35.49    0.121    0.028
 inf-0.80     2983      218      217   99.5     13.7    164835.24    37.61    0.120    0.021
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095184    0.057602   -0.043850   (  0.000022    0.000023    0.000009 )
      -0.067664   -0.138838   -0.029790   (  0.000027    0.000027    0.000010 )
      -0.141589    0.105140   -0.015259   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033686   -0.000009    0.000002   (  0.000009    0.000006    0.000002 )
      -0.000009    0.033648    0.000006   (  0.000006    0.000009    0.000002 )
       0.000002    0.000006    0.003043   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095184    0.057602   -0.043850   (  0.000022    0.000023    0.000009 )
      -0.067664   -0.138838   -0.029790   (  0.000027    0.000027    0.000010 )
      -0.141589    0.105140   -0.015259   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033652    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033652    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8646(5)  3.8668(6) 12.8579(19)       
      90.033(12) 90.014(12) 89.984(12)  
      V = 192.14(5) 
    unit cell:
       3.8669(2)  3.8669(2) 12.8497(19)       
      90.0       90.0       90.0        
      V = 192.14(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - -14.000,50 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1702.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1236.5745 max=410529.1710
PROFFIT INFO: background sum: min=-464.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-14838.8965 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      428    1092    1572    1972    2248    3084    4264    5408    6122    6400    6452
Percent      6.6    16.9    24.4    30.6    34.8    47.8    66.1    83.8    94.9    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3223     99.88 (completely separated)
 10- 20            4      0.12
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3227    100.00%
Overall                   0.13% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    452220           322       1070133.40          72.34     100.00
    451806-    209689           322        302603.45          36.43     100.00
    209687-    111723           322        147808.44          23.49     100.00
    111623-     65891           322         87020.51          16.00     100.00
     65693-     39234           322         51367.97          10.77     100.00
     39161-     22678           322         30492.39           7.72      97.20
     22577-     11863           322         16929.92           4.66      68.63
     11861-      5514           322          8239.27           2.48      27.64
      5512-      1462           322          3438.97           1.06       2.17
      1440-    -14839           328         -1379.68          -0.29       0.00
------------------------------------------------------------------------------------
   4926351-    -14839          3226        171343.62          17.44      69.44
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           322        550438.04          47.49       86.65
      1.87-      1.60           322        225443.96          26.34       82.92
      1.60-      1.34           322        265942.67          23.86       86.02
      1.34-      1.21           322        117705.50          15.40       71.12
      1.21-      1.10           322        192250.98          21.52       82.61
      1.10-      1.02           322        127153.07          14.95       85.09
      1.02-      0.93           322         76181.75           8.54       62.73
      0.93-      0.87           322         60105.24           6.93       51.86
      0.87-      0.82           322         66799.90           6.00       50.00
      0.82-      0.71           328         33974.76           3.58       35.98
------------------------------------------------------------------------------------
      6.41-      0.71          3226        171343.62          17.44       69.44
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:45:25 2017
Sorting 3226 observations
92 unique observations with >     7.00 F2/sig(F2)
3226 observations in 7 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2      47     591
Total number of frames 591
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 7 frame = 1 scale
3226 observations in 7 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0       6      89
Total number of frames 89
Number of detector regions 16
Observations within the detector region: min=100 (region #14), max=313 (region #4), average=201.6
1785 observations >     7.00 F2/sig(F2)
1785 observations in 7 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0       6      89
Total number of frames 89
Observations within the detector region: min=51 (region #14), max=165 (region #7), average=111.6
Removing 'redundancy=1' reflections
Average redundancy: 16.6 (Out of 1785 removed 7 = 1778, unique = 107)
1778 observations in 7 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0       6      89
Total number of frames 89
Observations within the detector region: min=51 (region #14), max=165 (region #7), average=111.1
107 unique data precomputed (should be 107)
107 unique data with 1778 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 16.6 (Out of 1778 removed 0 = 1778, unique = 107)
107 unique data precomputed (should be 107)
107 unique data with 1778 observations
RMS deviation of equivalent data = 0.30378
Rint = 0.16581
9 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.15573,  wR=   0.26110
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.16200,  wR=   0.26200,  Acormin=0.821,  Acormax=1.216, Acor_av=0.936
 F test:    Probability=0.000, F=     0.921
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.15920,  wR=   0.25925,  Acormin=0.770,  Acormax=1.263, Acor_av=0.940
 F test:    Probability=0.000, F=     0.952
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.14922,  wR=   0.24608,  Acormin=0.506,  Acormax=1.562, Acor_av=0.822
 F test:    Probability=0.941, F=     1.080
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.14613,  wR=   0.24160,  Acormin=0.483,  Acormax=1.532, Acor_av=0.819
 F test:    Probability=0.991, F=     1.124
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.15086,  wR=   0.24589,  Acormin=0.427,  Acormax=1.580, Acor_av=0.743
 F test:    Probability=0.000, F=     0.934
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.14872,  wR=   0.23667,  Acormin=0.423,  Acormax=2.080, Acor_av=0.749
 F test:    Probability=0.000, F=     0.960
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.14678,  wR=   0.23052,  Acormin=0.386,  Acormax=2.056, Acor_av=0.752
 F test:    Probability=0.000, F=     0.983
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.15321,  wR=   0.23372,  Acormin=0.320,  Acormax=1.926, Acor_av=0.694
 F test:    Probability=0.000, F=     0.899
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.16404,  wR=   0.25205,  Acormin=0.140,  Acormax=2.012, Acor_av=0.469
 F test:    Probability=0.000, F=     0.779
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.13193,  wR=   0.22095,  Acormin=0.326,  Acormax=2.205, Acor_av=0.684
 F test:    Probability=1.000, F=     1.207
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.14028,  wR=   0.22466,  Acormin=0.204,  Acormax=1.927, Acor_av=0.626
 F test:    Probability=0.899, F=     1.065
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.11308,  wR=   0.19825,  Acormin=0.144,  Acormax=0.548, Acor_av=0.271
 F test:    Probability=1.000, F=     1.632
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.10991,  wR=   0.19289,  Acormin=0.157,  Acormax=0.628, Acor_av=0.281
 F test:    Probability=1.000, F=     1.716
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.10764,  wR=   0.18989,  Acormin=0.155,  Acormax=0.567, Acor_av=0.285
 F test:    Probability=1.000, F=     1.772

Final absorption model (ne=4, no=1):
   Rint=   0.14613, Acormin=0.483, Acormax=1.532, Acor_av=0.819

Combined refinement in use
Rint:    0.17852
There are 89 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00474
Absorption correction model - max even order: 4, max odd order: 1 (17 parameters)
Refinement control: 129 pars with 8385 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.30378
Using Levenberg-Marquardt:    0.00010
New wR=   0.18606
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16581 with corrections    0.12694
Rint for all data:        0.17852 with corrections    0.14000
7 observations identified as outliers and rejected
Cycle 2
wR=   0.16392
Using Levenberg-Marquardt:    0.00001
New wR=   0.15434
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15859 with corrections    0.11022
Rint for all data:        0.17852 with corrections    0.12961
1 observations identified as outliers and rejected
Cycle 3
wR=   0.15120
Using Levenberg-Marquardt:    0.00000
New wR=   0.14780
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15810 with corrections    0.10771
Rint for all data:        0.17852 with corrections    0.12758
0 observations identified as outliers and rejected
Cycle 4
wR=   0.14780
Using Levenberg-Marquardt:    0.00000
New wR=   0.14816
Using Levenberg-Marquardt:    0.00000
New wR=   0.14816
Using Levenberg-Marquardt:    0.00001
New wR=   0.14816
Using Levenberg-Marquardt:    0.00010
New wR=   0.14816
Using Levenberg-Marquardt:    0.00100
New wR=   0.14815
Using Levenberg-Marquardt:    0.01000
New wR=   0.14808
Using Levenberg-Marquardt:    0.10000
New wR=   0.14790
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.15810 with corrections    0.10787
Rint for all data:        0.17852 with corrections    0.12774
Final wR=   0.14790
Final frame scales: Min=  0.8609 Max=  1.5653
Final detector scales: Min=  0.8853 Max=  1.0000
Final absorption correction factors: Amin=  0.3513 Amax=  1.6698
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-14245.6387 max=3916598.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=359.6996 max=29311.6660

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/7 frame:2/111
3226 reflections read from tmp file
560 reflections are rejected (552 as outliers, 8 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     11      9     13     12      9      8      9     13    115

Initial Chi^2=   1.92172
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.95901
Current error model SIG(F2)^2 = 243.43*I_RAW +  56.44*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99032
Current error model SIG(F2)^2 = 214.92*I_RAW +  77.04*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99821
Current error model SIG(F2)^2 = 208.73*I_RAW +  81.86*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99961
Current error model SIG(F2)^2 = 207.43*I_RAW +  83.00*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99991
Current error model SIG(F2)^2 = 207.14*I_RAW +  83.26*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99991
Final error model SIG(F2)^2 = 207.14*I_RAW +  83.26*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3916598-    438824           322        966255.40          33.05     100.00
    438804-    193304           322        292093.09          16.48     100.00
    192445-    109004           322        138119.95          11.61     100.00
    108856-     61840           322         85229.05           8.09     100.00
     61688-     39028           322         49621.48           5.85      99.69
     38982-     22678           322         30308.28           4.47      85.71
     22672-     11685           322         16841.62           3.19      47.20
     11674-      5513           322          8296.32           1.98       6.21
      5504-      1446           322          3441.53           1.14       0.93
      1410-    -14246           328         -1450.31          -0.34       0.00
------------------------------------------------------------------------------------
   3916598-    -14246          3226        158577.45           8.54      63.86
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           322        483689.64          22.06       85.40
      1.87-      1.60           322        219556.32          12.51       75.47
      1.60-      1.34           322        246904.56          11.48       81.37
      1.34-      1.21           322        110609.45           7.54       66.46
      1.21-      1.10           322        180793.03          10.41       78.26
      1.10-      1.02           322        121303.50           7.49       75.78
      1.02-      0.93           322         74430.24           4.54       57.14
      0.93-      0.87           322         56768.53           3.78       48.76
      0.87-      0.82           322         60776.93           3.40       40.68
      0.82-      0.71           328         33277.12           2.27       29.88
------------------------------------------------------------------------------------
      6.41-      0.71          3226        158577.45           8.54       63.86
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           322        483689.64          22.06       85.40
      6.41-      1.60           644        351622.98          17.29       80.43
      6.41-      1.34           966        316716.84          15.35       80.75
      6.41-      1.21          1288        265189.99          13.40       77.17
      6.41-      1.10          1610        248310.60          12.80       77.39
      6.41-      1.02          1932        227142.75          11.92       77.12
      6.41-      0.93          2254        205326.68          10.86       74.27
      6.41-      0.87          2576        186756.91           9.98       71.08
      6.41-      0.82          2898        172759.13           9.25       67.70
      6.41-      0.71          3226        158577.45           8.54       63.86
------------------------------------------------------------------------------------
      6.41-      0.71          3226        158577.45           8.54       63.86
 
Scale applied to data: s=0.255 (maximum obs:3916598.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.128; Rsigma      0.066:  data 3226  -> merged 207
With outlier rejection...
Rint      0.119; Rsigma      0.067:  data 3207  -> merged 207
Rejected total: 19, method kkm 9, method Blessing 10

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.850), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713626, 6.424856


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    2.14       15       16    16.73    93.75      251
   2.08 -    1.60       16       16    27.00   100.00      432
   1.55 -    1.29       16       16    23.19   100.00      371
   1.28 -    1.18       16       16    23.75   100.00      380
   1.17 -    1.07       16       16    18.81   100.00      301
   1.06 -    0.97       16       16    20.13   100.00      322
   0.97 -    0.93       16       16    14.94   100.00      239
   0.93 -    0.88       16       16    13.63   100.00      218
   0.88 -    0.84       16       16    15.06   100.00      241
   0.84 -    0.80       19       19    12.74   100.00      242
 ---------------------------------------------------------------
  12.88 -    0.80      162      163    18.50    99.39     2997
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:45:25 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864622   3.866764  12.857869  90.0332  90.0137  89.9840 

    3190 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.75


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1586   1596   1576   1597   2379   2133   2140   3190


N (int>3sigma) =      0   1026   1042   1112    917   1590   1362   1363   2051


Mean intensity =    0.0   41.0   39.7   28.2   16.7   36.3   41.2   40.8   39.7


Mean int/sigma =    0.0    9.1    8.9    8.1    5.3    8.7    8.8    8.8    8.7

Lattice type: P chosen          Volume:       192.14

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.867   12.858   89.97   89.99   89.98 

Niggli form:     a.a =    14.935      b.b =    14.952      c.c =   165.325
                 b.c =     0.029      a.c =     0.012      a.b =     0.004 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.036    TETRAGONAL P-lattice R(int) = 0.121 [  2907] Vol =    192.1
Cell:    3.865   3.867  12.858   89.97   89.99   89.98    Volume:       192.14
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.036  ORTHORHOMBIC C-lattice R(int) = 0.120 [  2865] Vol =    384.3
Cell:    5.468   5.466  12.858   89.99   89.97   89.97    Volume:       384.29
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.031  ORTHORHOMBIC P-lattice R(int) = 0.120 [  2846] Vol =    192.1
Cell:    3.865   3.867  12.858   89.97   89.99   89.98    Volume:       192.14
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.024    MONOCLINIC C-lattice R(int) = 0.118 [  2636] Vol =    192.1
Cell:    5.468   5.466  12.858   89.99   90.03   90.03    Volume:       384.29
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.025    MONOCLINIC C-lattice R(int) = 0.118 [  2636] Vol =    192.1
Cell:    5.468   5.466  12.858   90.01   90.03   89.97    Volume:       384.29
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.029    MONOCLINIC P-lattice R(int) = 0.117 [  2627] Vol =    192.1
Cell:    3.865   3.867  12.858   90.03   90.01   89.98    Volume:       192.14
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.031    MONOCLINIC P-lattice R(int) = 0.117 [  2670] Vol =    192.1
Cell:    3.865  12.858   3.867   89.97   90.02   90.01    Volume:       192.14
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.013    MONOCLINIC P-lattice R(int) = 0.116 [  2620] Vol =    192.1
Cell:    3.867   3.865  12.858   90.01   90.03   89.98    Volume:       192.14
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.110 [  2251] Vol =    192.1
Cell:    3.865   3.867  12.858   89.97   89.99   89.98    Volume:       192.14
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1586   1596   1576   1597   2379   2140   2133   3190


N (int>3sigma) =      0   1026   1042   1112    917   1590   1363   1362   2051


Mean intensity =    0.0   41.0   39.7   28.2   16.7   36.3   40.8   41.2   39.7


Mean int/sigma =    0.0    9.1    8.9    8.1    5.3    8.7    8.8    8.8    8.7


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.085 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        30    47    87    26   518   482   486   330
 N I>3s   19    32     0     0   398   330   308   202
 <I>    77.2  68.0   0.1   0.2  39.2  48.5  21.1  32.9
 <I/s>  10.2  11.1   0.2   0.3  11.1  11.4   6.4   7.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.121     2831
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.122     2903

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864622   3.866764  12.857869  89.9668  89.9863  89.9840
ZERR    1.00   0.000534   0.000575   0.001926   0.0121   0.0117   0.0116
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3583049-  295497      472      462       25   18.5    776412.62    28.61    0.095    0.121
   287057-  113926      407      401       25   16.0    183814.25    12.76    0.127    0.161
   113835-   57447      488      486       25   19.4     88404.86     8.22    0.176    0.256
    56913-   30050      432      432       25   17.3     41949.15     5.08    0.233    0.306
    29550-   15430      406      406       25   16.2     22703.39     3.89    0.259    0.333
    14694-    6196      311      311       25   12.4     10073.41     2.00    0.352    0.476
     6193-    2366      314      314       25   12.6      4061.36     1.21    0.514    0.824
     1970-   -2888      396      395       32   12.3       618.37     0.19    0.947    3.134
------------------------------------------------------------------------------------------
  3583049-   -2888     3226     3207      207   15.5    158206.69     8.48    0.119    0.155
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      504      502       25            20.1    375438.33    18.49    0.081    0.103     0.031
1.69-1.27      598      593       25            23.7    213017.10    10.56    0.115    0.147     0.052
1.26-1.07      569      565       25            22.6    150999.82     8.97    0.141    0.179     0.075
1.07-0.96      470      466       25            18.6    113022.54     6.66    0.159    0.198     0.098
0.96-0.89      360      360       25            14.4     57155.87     3.93    0.204    0.279     0.163
0.89-0.83      357      355       25            14.2     62869.68     3.47    0.142    0.168     0.148
0.82-0.77      238      238       25             9.5     26270.55     1.97    0.239    0.276     0.281
0.77-0.71      130      128       32             4.0     42570.65     2.77    0.213    0.244     0.229
------------------------------------------------------------------------------------------------------
 inf-0.71     3226     3207      207            15.5    158206.69     8.48    0.119    0.155     0.067
 inf-0.80     3014     2997      162            18.5    167006.36     8.90    0.117    0.151     0.064
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      502       26       25   96.2     20.1    375438.33    85.73    0.081    0.008
1.69-1.27      593       25       25  100.0     23.7    213017.10    54.84    0.115    0.013
1.26-1.07      565       25       25  100.0     22.6    150999.82    45.04    0.141    0.020
1.07-0.96      466       25       25  100.0     18.6    113022.54    31.03    0.159    0.026
0.96-0.89      360       25       25  100.0     14.4     57155.87    16.24    0.204    0.048
0.89-0.83      355       25       25  100.0     14.2     62869.68    13.14    0.142    0.040
0.82-0.77      238       25       25  100.0      9.5     26270.55     6.50    0.239    0.101
0.77-0.71      128       44       32   72.7      4.0     42570.65     6.48    0.213    0.112
--------------------------------------------------------------------------------------------
 inf-0.71     3207      220      207   94.1     15.5    158206.69    40.02    0.119    0.022
 inf-0.80     2997      163      162   99.4     18.5    167006.36    42.39    0.117    0.018
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:47:13 2017)
ID: 2156; threads 26; handles 891; mem 411736.00 (811488.00)kB; time: 2d 22h 11m 56s

MEMORY INFO: Memory PF:971.0, Ph:987.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.0,peak PF: 507.8, WS: 225.7, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:47:13 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000027    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000023    0.000009 )
      3.86872 (    0.00053 )     3.86925 (    0.00058 )    12.88557 (    0.00193 )
     89.93104 (    0.01218 )    89.70881 (    0.01163 )    89.99474 (    0.01165 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:47:13 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000027    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000023    0.000009 )
   M - matrix:
       0.033686   -0.000009    0.000002   (  0.000009    0.000006    0.000002 )
      -0.000009    0.033648    0.000006   (  0.000006    0.000009    0.000002 )
       0.000002    0.000006    0.003043   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.8856(19)       
      89.931(12) 89.709(12) 89.995(12)  
      V = 192.88(5) 
    unit cell:
       3.8669(2)  3.8669(2) 12.8497(19)       
      90.0       90.0       90.0        
      V = 192.14(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_51.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.rpb
PROFFITPEAK info: 239 peaks in the peak location table
UB fit with 77 obs out of 92 (total:92,skipped:0) (83.70%)
   UB - matrix:
       0.095663    0.058013   -0.043715   (  0.000197    0.000337    0.000079 )
      -0.067220   -0.137703   -0.029788   (  0.000235    0.000403    0.000095 )
      -0.141022    0.105543   -0.015064   (  0.000157    0.000268    0.000063 )
   M - matrix:
       0.033557   -0.000078   -0.000055   (  0.000066    0.000068    0.000017 )
      -0.000078    0.033467   -0.000024   (  0.000068    0.000130    0.000025 )
      -0.000055   -0.000024    0.003025   (  0.000017    0.000025    0.000009 )
    unit cell:
       3.872(5)  3.877(6) 12.90(2)        
      89.86(13) 89.69(12) 89.87(12) 
      V = 193.6(5) 
UB fit with 77 obs out of 92 (total:92,skipped:0) (83.70%)
   UB - matrix:
       0.095663    0.058013   -0.043715   (  0.000197    0.000337    0.000079 )
      -0.067220   -0.137703   -0.029788   (  0.000235    0.000403    0.000095 )
      -0.141022    0.105543   -0.015064   (  0.000157    0.000268    0.000063 )
   M - matrix:
       0.033557   -0.000078   -0.000055   (  0.000066    0.000068    0.000017 )
      -0.000078    0.033467   -0.000024   (  0.000068    0.000130    0.000025 )
      -0.000055   -0.000024    0.003025   (  0.000017    0.000025    0.000009 )
    unit cell:
       3.872(5)  3.877(6) 12.90(2)        
      89.86(13) 89.69(12) 89.87(12) 
      V = 193.6(5) 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
UB fit with 87 obs out of 92 (total:92,skipped:0) (94.57%)
   UB - matrix:
       0.095422    0.058380   -0.043732   (  0.000178    0.000306    0.000074 )
      -0.067438   -0.137615   -0.029823   (  0.000201    0.000344    0.000083 )
      -0.140968    0.105696   -0.014993   (  0.000135    0.000231    0.000056 )
   M - matrix:
       0.033525   -0.000049   -0.000048   (  0.000058    0.000059    0.000016 )
      -0.000049    0.033518   -0.000034   (  0.000059    0.000112    0.000022 )
      -0.000048   -0.000034    0.003027   (  0.000016    0.000022    0.000008 )
    unit cell:
       3.874(4)  3.874(5) 12.893(18)       
      89.81(11) 89.73(10) 89.92(10)  
      V = 193.5(4) 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
OTKP changes: 48 1 1 1 
92 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"
Run 7 Omega scan: (-64.000 - 11.000,75 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 541 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.rpb
47 of 171 peaks identified as outliers and rejected
124 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
124 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7.tabbin file
124 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 2.47  |        12    |    1.196 ( 0.367)   |    0.714 ( 0.061)   |    2.849 ( 0.536)   |
  2.47- 1.87  |        12    |    1.433 ( 0.377)   |    0.733 ( 0.134)   |    2.344 ( 1.173)   |
  1.87- 1.71  |        12    |    1.670 ( 0.468)   |    0.815 ( 0.114)   |    2.812 ( 0.745)   |
  1.71- 1.60  |        12    |    2.060 ( 0.411)   |    0.780 ( 0.105)   |    3.396 ( 0.567)   |
  1.60- 1.43  |        12    |    1.974 ( 0.466)   |    0.724 ( 0.123)   |    2.594 ( 1.240)   |
  1.43- 1.23  |        12    |    2.008 ( 0.480)   |    0.809 ( 0.123)   |    2.974 ( 0.991)   |
  1.22- 1.18  |        12    |    2.107 ( 0.688)   |    0.760 ( 0.195)   |    2.503 ( 1.084)   |
  1.17- 1.06  |        12    |    2.204 ( 0.512)   |    0.792 ( 0.096)   |    3.404 ( 0.753)   |
  1.06- 0.92  |        12    |    2.063 ( 0.581)   |    0.739 ( 0.076)   |    3.200 ( 0.710)   |
  0.91- 0.76  |        16    |    1.975 ( 0.471)   |    0.729 ( 0.085)   |    2.312 ( 1.071)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 0.76  |       124    |    1.872 ( 0.578)   |    0.759 ( 0.121)   |    2.822 ( 1.003)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
UB fit with 123 obs out of 124 (total:124,skipped:0) (99.19%)
   UB - matrix:
       0.094890    0.057942   -0.043857   (  0.000048    0.000069    0.000018 )
      -0.068219   -0.137572   -0.029842   (  0.000050    0.000072    0.000019 )
      -0.141129    0.105577   -0.015057   (  0.000053    0.000077    0.000020 )
   M - matrix:
       0.033575   -0.000017   -0.000001   (  0.000019    0.000016    0.000004 )
      -0.000017    0.033430   -0.000026   (  0.000016    0.000027    0.000005 )
      -0.000001   -0.000026    0.003041   (  0.000004    0.000005    0.000002 )
    unit cell:
       3.8710(13)  3.8794(14) 12.863(4)       
      89.85(3)    90.00(3)    89.97(3)  
      V = 193.16(12) 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
OTKP changes: 123 1 1 1 
   No constraint
   UB - matrix:
       0.094887    0.057943   -0.043864   (  0.000048    0.000069    0.000018 )
      -0.068295   -0.137633   -0.029852   (  0.000051    0.000073    0.000019 )
      -0.141153    0.105438   -0.015052   (  0.000050    0.000072    0.000019 )
   M - matrix:
       0.033592    0.000015    0.000001   (  0.000018    0.000016    0.000004 )
       0.000015    0.033417   -0.000020   (  0.000016    0.000026    0.000005 )
       0.000001   -0.000020    0.003042   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094887    0.057943   -0.043864   (  0.000048    0.000069    0.000018 )
      -0.068295   -0.137633   -0.029852   (  0.000051    0.000073    0.000019 )
      -0.141153    0.105438   -0.015052   (  0.000050    0.000072    0.000019 )
   M - matrix:
       0.033565    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033565    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003043   (  0.000000    0.000000    0.000001 )
UB fit with 123 obs out of 124 (total:124,skipped:0) (99.19%)
    unit cell:
       3.8700(13)  3.8801(14) 12.861(4)       
      89.89(3)    90.01(3)    90.03(3)  
      V = 193.12(11) 
    unit cell:
       3.8741(4)  3.8741(4) 12.867(3)       
      90.0       90.0       90.0      
      V = 193.12(5) 

*** 3D peak analysis started - run 7 (2nd cycle) ***
Run 7 Omega scan: (-64.000 - 11.000,75 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 540 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094887    0.057943   -0.043864   (  0.000048    0.000069    0.000018 )
      -0.068295   -0.137633   -0.029852   (  0.000051    0.000073    0.000019 )
      -0.141153    0.105438   -0.015052   (  0.000050    0.000072    0.000019 )
   M - matrix:
       0.033592    0.000015    0.000001   (  0.000018    0.000016    0.000004 )
       0.000015    0.033417   -0.000020   (  0.000016    0.000026    0.000005 )
       0.000001   -0.000020    0.003042   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094887    0.057943   -0.043864   (  0.000048    0.000069    0.000018 )
      -0.068295   -0.137633   -0.029852   (  0.000051    0.000073    0.000019 )
      -0.141153    0.105438   -0.015052   (  0.000050    0.000072    0.000019 )
   M - matrix:
       0.033565    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033565    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003043   (  0.000000    0.000000    0.000001 )
UB fit with 123 obs out of 124 (total:124,skipped:0) (99.19%)
    unit cell:
       3.8700(13)  3.8801(14) 12.861(4)       
      89.89(3)    90.01(3)    90.03(3)  
      V = 193.12(11) 
    unit cell:
       3.8741(4)  3.8741(4) 12.867(3)       
      90.0       90.0       90.0      
      V = 193.12(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094887    0.057943   -0.043864   (  0.000048    0.000069    0.000018 )
      -0.068295   -0.137633   -0.029852   (  0.000051    0.000073    0.000019 )
      -0.141153    0.105438   -0.015052   (  0.000050    0.000072    0.000019 )
   M - matrix:
       0.033592    0.000015    0.000001   (  0.000018    0.000016    0.000004 )
       0.000015    0.033417   -0.000020   (  0.000016    0.000026    0.000005 )
       0.000001   -0.000020    0.003042   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094887    0.057943   -0.043864   (  0.000048    0.000069    0.000018 )
      -0.068295   -0.137633   -0.029852   (  0.000051    0.000073    0.000019 )
      -0.141153    0.105438   -0.015052   (  0.000050    0.000072    0.000019 )
   M - matrix:
       0.033565    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033565    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003043   (  0.000000    0.000000    0.000001 )
UB fit with 123 obs out of 124 (total:124,skipped:0) (99.19%)
    unit cell:
       3.8700(13)  3.8801(14) 12.861(4)       
      89.89(3)    90.01(3)    90.03(3)  
      V = 193.12(11) 
    unit cell:
       3.8741(4)  3.8741(4) 12.867(3)       
      90.0       90.0       90.0      
      V = 193.12(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.rpb
47 of 175 peaks identified as outliers and rejected
128 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
128 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7.tabbin file
128 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    1.234 ( 0.345)   |    0.733 ( 0.058)   |    3.020 ( 0.700)   |
  2.47- 1.87  |        13    |    1.588 ( 0.306)   |    0.758 ( 0.105)   |    2.797 ( 1.266)   |
  1.87- 1.69  |        13    |    1.711 ( 0.472)   |    0.797 ( 0.125)   |    2.697 ( 0.777)   |
  1.68- 1.52  |        13    |    1.998 ( 0.518)   |    0.773 ( 0.106)   |    3.181 ( 0.720)   |
  1.52- 1.34  |        13    |    2.075 ( 0.467)   |    0.735 ( 0.148)   |    2.647 ( 1.143)   |
  1.34- 1.20  |        13    |    2.207 ( 0.626)   |    0.829 ( 0.161)   |    3.262 ( 0.831)   |
  1.20- 1.12  |        13    |    2.297 ( 0.492)   |    0.774 ( 0.116)   |    3.117 ( 0.702)   |
  1.12- 1.04  |        13    |    2.002 ( 0.590)   |    0.755 ( 0.060)   |    2.985 ( 0.703)   |
  1.04- 0.88  |        13    |    1.782 ( 0.520)   |    0.704 ( 0.103)   |    2.774 ( 1.147)   |
  0.86- 0.76  |        11    |    2.012 ( 0.414)   |    0.737 ( 0.117)   |    2.200 ( 0.976)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       128    |    1.889 ( 0.572)   |    0.760 ( 0.119)   |    2.878 ( 0.964)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.9  |       111    |    1.318 ( 0.477)   |    0.817 ( 0.093)   |    3.446 ( 0.882)   |
 13.0-18.3  |       111    |    1.487 ( 0.600)   |    0.812 ( 0.099)   |    3.263 ( 1.032)   |
 18.3-23.1  |       111    |    1.485 ( 0.650)   |    0.794 ( 0.117)   |    3.153 ( 0.886)   |
 23.1-26.0  |       111    |    1.429 ( 0.567)   |    0.729 ( 0.101)   |    3.086 ( 1.048)   |
 26.0-29.1  |       111    |    1.492 ( 0.580)   |    0.705 ( 0.106)   |    3.056 ( 1.029)   |
 29.1-32.1  |       112    |    1.533 ( 0.568)   |    0.689 ( 0.104)   |    2.917 ( 0.995)   |
 32.2-34.8  |       111    |    1.447 ( 0.646)   |    0.655 ( 0.113)   |    2.939 ( 1.100)   |
 34.8-37.6  |       111    |    1.508 ( 0.570)   |    0.663 ( 0.119)   |    2.779 ( 1.084)   |
 37.7-41.6  |       111    |    1.629 ( 0.654)   |    0.628 ( 0.112)   |    2.786 ( 1.158)   |
 41.6-49.7  |       112    |    1.479 ( 0.598)   |    0.577 ( 0.115)   |    2.605 ( 0.947)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1112    |    1.481 ( 0.598)   |    0.707 ( 0.133)   |    3.003 ( 1.047)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0030 b=0.92
 e2 dimension: a=-0.0113 b=1.36
 e3 dimension: a=-0.0056 b=1.22

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3761 lp-corr:      3948
Maximum peak integral for reflections I/sig<=    100 - raw:    416157 lp-corr:    124823
Maximum peak integral for reflections I/sig<=  10000 - raw:   1463995 lp-corr:    425411
PROFFITPEAK - Finished at Mon May 08 20:47:27 2017
PROFFITMAIN - Started at Mon May 08 20:47:27 2017
OTKP changes: 1107 2 7 5 
OTKP changes: 1107 2 7 5 
OTKP changes: 1107 2 7 5 
   No constraint
   UB - matrix:
       0.095097    0.057517   -0.043802   (  0.000022    0.000022    0.000008 )
      -0.067602   -0.138615   -0.029751   (  0.000024    0.000025    0.000009 )
      -0.141409    0.105030   -0.015242   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033610   -0.000012    0.000001   (  0.000008    0.000006    0.000002 )
      -0.000012    0.033554    0.000004   (  0.000006    0.000009    0.000002 )
       0.000001    0.000004    0.003036   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095097    0.057517   -0.043802   (  0.000022    0.000022    0.000008 )
      -0.067602   -0.138615   -0.029751   (  0.000024    0.000025    0.000009 )
      -0.141409    0.105030   -0.015242   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033577    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033577    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000001 )
UB fit with 1108 obs out of 1112 (total:1112,skipped:0) (99.64%)
    unit cell:
       3.8690(5)  3.8722(5) 12.8730(18)       
      90.021(11) 90.006(11) 89.980(11)  
      V = 192.86(4) 
    unit cell:
       3.87122(14)  3.87122(14) 12.8689(11)       
      90.0         90.0         90.0        
      V = 192.857(19) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed

*** 3D integration started - run 7 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
UB fit with 126 obs out of 128 (total:128,skipped:0) (98.44%)
   UB - matrix:
       0.094818    0.057956   -0.043899   (  0.000050    0.000070    0.000018 )
      -0.068413   -0.137677   -0.029848   (  0.000045    0.000064    0.000016 )
      -0.141150    0.105560   -0.015046   (  0.000050    0.000071    0.000018 )
   M - matrix:
       0.033594    0.000014    0.000003   (  0.000018    0.000015    0.000004 )
       0.000014    0.033457   -0.000023   (  0.000015    0.000024    0.000005 )
       0.000003   -0.000023    0.003044   (  0.000004    0.000005    0.000002 )
    unit cell:
       3.8699(12)  3.8778(12) 12.855(4)       
      89.87(3)    90.02(3)    90.02(3)  
      V = 192.91(11) 
OTKP changes: 127 1 1 1 
OTKP changes: 127 1 1 1 
OTKP changes: 127 1 1 1 
   No constraint
   UB - matrix:
       0.094657    0.057960   -0.043856   (  0.000051    0.000071    0.000018 )
      -0.068408   -0.137493   -0.029837   (  0.000046    0.000065    0.000017 )
      -0.141083    0.105281   -0.015035   (  0.000047    0.000066    0.000017 )
   M - matrix:
       0.033544    0.000039    0.000011   (  0.000018    0.000015    0.000004 )
       0.000039    0.033348   -0.000022   (  0.000015    0.000024    0.000005 )
       0.000011   -0.000022    0.003040   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094657    0.057960   -0.043856   (  0.000051    0.000071    0.000018 )
      -0.068408   -0.137493   -0.029837   (  0.000046    0.000065    0.000017 )
      -0.141083    0.105281   -0.015035   (  0.000047    0.000066    0.000017 )
   M - matrix:
       0.033529    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033529    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003038   (  0.000000    0.000000    0.000001 )
UB fit with 127 obs out of 128 (total:128,skipped:0) (99.22%)
    unit cell:
       3.8728(12)  3.8842(12) 12.865(4)       
      89.87(3)    90.06(3)    90.07(3)  
      V = 193.53(11) 
    unit cell:
       3.8766(3)  3.8766(3) 12.878(2)       
      90.0       90.0       90.0      
      V = 193.53(4) 
Run 7 Omega scan: (-64.000 - 11.000,75 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 599 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094657    0.057960   -0.043856   (  0.000051    0.000071    0.000018 )
      -0.068408   -0.137493   -0.029837   (  0.000046    0.000065    0.000017 )
      -0.141083    0.105281   -0.015035   (  0.000047    0.000066    0.000017 )
   M - matrix:
       0.033544    0.000039    0.000011   (  0.000018    0.000015    0.000004 )
       0.000039    0.033348   -0.000022   (  0.000015    0.000024    0.000005 )
       0.000011   -0.000022    0.003040   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094657    0.057960   -0.043856   (  0.000051    0.000071    0.000018 )
      -0.068408   -0.137493   -0.029837   (  0.000046    0.000065    0.000017 )
      -0.141083    0.105281   -0.015035   (  0.000047    0.000066    0.000017 )
   M - matrix:
       0.033529    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033529    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003038   (  0.000000    0.000000    0.000001 )
UB fit with 127 obs out of 128 (total:128,skipped:0) (99.22%)
    unit cell:
       3.8728(12)  3.8842(12) 12.865(4)       
      89.87(3)    90.06(3)    90.07(3)  
      V = 193.53(11) 
    unit cell:
       3.8766(3)  3.8766(3) 12.878(2)       
      90.0       90.0       90.0      
      V = 193.53(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094657    0.057960   -0.043856   (  0.000051    0.000071    0.000018 )
      -0.068408   -0.137493   -0.029837   (  0.000046    0.000065    0.000017 )
      -0.141083    0.105281   -0.015035   (  0.000047    0.000066    0.000017 )
   M - matrix:
       0.033544    0.000039    0.000011   (  0.000018    0.000015    0.000004 )
       0.000039    0.033348   -0.000022   (  0.000015    0.000024    0.000005 )
       0.000011   -0.000022    0.003040   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.094657    0.057960   -0.043856   (  0.000051    0.000071    0.000018 )
      -0.068408   -0.137493   -0.029837   (  0.000046    0.000065    0.000017 )
      -0.141083    0.105281   -0.015035   (  0.000047    0.000066    0.000017 )
   M - matrix:
       0.033529    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033529    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003038   (  0.000000    0.000000    0.000001 )
UB fit with 127 obs out of 128 (total:128,skipped:0) (99.22%)
    unit cell:
       3.8728(12)  3.8842(12) 12.865(4)       
      89.87(3)    90.06(3)    90.07(3)  
      V = 193.53(11) 
    unit cell:
       3.8766(3)  3.8766(3) 12.878(2)       
      90.0       90.0       90.0      
      V = 193.53(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 7) *******
   No constraint
   UB - matrix:
       0.183147    0.000196    0.000059   (  0.000041    0.000057    0.000015 )
       0.000017    0.182654   -0.000129   (  0.000047    0.000066    0.000017 )
      -0.000001    0.000029    0.055132   (  0.000054    0.000076    0.000020 )
   M - matrix:
       0.033543    0.000039    0.000011   (  0.000015    0.000014    0.000004 )
       0.000039    0.033363   -0.000022   (  0.000014    0.000024    0.000005 )
       0.000011   -0.000022    0.003040   (  0.000004    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.183147    0.000196    0.000059   (  0.000041    0.000057    0.000015 )
       0.000017    0.182654   -0.000129   (  0.000047    0.000066    0.000017 )
      -0.000001    0.000029    0.055132   (  0.000054    0.000076    0.000020 )
   M - matrix:
       0.033532    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033532    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000001 )
UB fit with 127 obs out of 128 (total:128,skipped:0) (99.22%)
    unit cell:
       3.8729(9)  3.8833(14) 12.866(5)       
      89.88(3)   90.06(2)    90.07(2)  
      V = 193.49(11) 
    unit cell:
       3.8763(3)  3.8763(3) 12.877(2)       
      90.0       90.0       90.0      
      V = 193.49(4) 
*** End best per run unit cell (run 7) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095173    0.057595   -0.043852   (  0.000022    0.000023    0.000008 )
      -0.067684   -0.138828   -0.029788   (  0.000026    0.000027    0.000010 )
      -0.141579    0.105132   -0.015248   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033684   -0.000006    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000006    0.033643    0.000007   (  0.000006    0.000009    0.000002 )
       0.000001    0.000007    0.003043   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095173    0.057595   -0.043852   (  0.000022    0.000023    0.000008 )
      -0.067684   -0.138828   -0.029788   (  0.000026    0.000027    0.000010 )
      -0.141579    0.105132   -0.015248   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033650    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033650    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000001 )
UB fit with 1108 obs out of 1112 (total:1112,skipped:0) (99.64%)
    unit cell:
       3.8647(5)  3.8671(6) 12.8586(19)       
      90.038(12) 90.008(12) 89.989(12)  
      V = 192.18(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.8516(19)       
      90.0       90.0       90.0        
      V = 192.18(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
3371 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:47:32 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 11.000,75 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1805.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1524.0949 max=410529.1710
PROFFIT INFO: background sum: min=-554.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-18289.1406 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      235     586     838    1046    1191    1636    2241    2837    3202    3344    3370
Percent      7.0    17.4    24.9    31.0    35.3    48.5    66.5    84.2    95.0    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3367     99.88 (completely separated)
 10- 20            4      0.12
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3371    100.00%
Overall                   0.13% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    442836           337       1044316.26          71.50     100.00
    441230-    196028           337        292795.70          35.73     100.00
    195855-    109852           337        142822.29          23.01     100.00
    109307-     64099           337         84409.21          15.80     100.00
     63591-     37683           337         49621.24          10.44     100.00
     37616-     21750           337         29295.12           7.43      97.03
     21702-     11167           337         16154.53           4.49      64.69
     11149-      5347           337          7905.80           2.38      25.52
      5332-      1281           337          3208.02           1.01       2.37
      1272-    -18289           337         -1713.81          -0.34       0.00
------------------------------------------------------------------------------------
   4926351-    -18289          3370        166881.44          17.15      68.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           337        531147.44          46.42       86.65
      1.87-      1.60           337        231311.14          26.90       83.68
      1.60-      1.34           337        248071.97          22.82       85.76
      1.34-      1.21           337        112806.53          14.89       70.03
      1.21-      1.10           337        190863.80          21.51       83.09
      1.10-      1.02           337        122951.50          14.49       84.27
      1.02-      0.93           337         74939.92           8.33       60.24
      0.93-      0.87           337         57866.77           6.68       50.45
      0.87-      0.82           337         65232.21           5.88       49.85
      0.82-      0.71           337         33623.09           3.54       35.61
------------------------------------------------------------------------------------
      6.41-      0.71          3370        166881.44          17.15       68.96
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:47:33 2017
Sorting 3370 observations
121 unique observations with >     7.00 F2/sig(F2)
3370 observations in 7 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2      73     617
Total number of frames 617
Maximum number of 121 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
3370 observations in 7 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      12     107
Total number of frames 107
Number of detector regions 16
Observations within the detector region: min=110 (region #14), max=322 (region #4), average=210.6
1840 observations >     7.00 F2/sig(F2)
1840 observations in 7 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      12     107
Total number of frames 107
Observations within the detector region: min=54 (region #14), max=169 (region #7), average=115.0
Removing 'redundancy=1' reflections
Average redundancy: 12.9 (Out of 1840 removed 8 = 1832, unique = 142)
1832 observations in 7 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      12     107
Total number of frames 107
Observations within the detector region: min=54 (region #14), max=169 (region #7), average=114.5
142 unique data precomputed (should be 142)
142 unique data with 1832 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 12.9 (Out of 1832 removed 0 = 1832, unique = 142)
142 unique data precomputed (should be 142)
142 unique data with 1832 observations
RMS deviation of equivalent data = 0.33475
Rint = 0.18423
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.16641,  wR=   0.29368
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.17616,  wR=   0.29595,  Acormin=0.774,  Acormax=1.262, Acor_av=0.924
 F test:    Probability=0.000, F=     0.890
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.17483,  wR=   0.29458,  Acormin=0.754,  Acormax=1.287, Acor_av=0.926
 F test:    Probability=0.000, F=     0.902
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.16322,  wR=   0.28234,  Acormin=0.477,  Acormax=1.629, Acor_av=0.804
 F test:    Probability=0.733, F=     1.031
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.16281,  wR=   0.27987,  Acormin=0.448,  Acormax=1.688, Acor_av=0.799
 F test:    Probability=0.754, F=     1.034
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.17128,  wR=   0.28431,  Acormin=0.342,  Acormax=2.028, Acor_av=0.704
 F test:    Probability=0.000, F=     0.930
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.16654,  wR=   0.27560,  Acormin=0.384,  Acormax=2.230, Acor_av=0.721
 F test:    Probability=0.000, F=     0.982
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.16663,  wR=   0.27207,  Acormin=0.348,  Acormax=2.239, Acor_av=0.721
 F test:    Probability=0.000, F=     0.980
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.17833,  wR=   0.27530,  Acormin=0.250,  Acormax=2.506, Acor_av=0.650
 F test:    Probability=0.000, F=     0.852
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.20386,  wR=   0.30699,  Acormin=0.056,  Acormax=3.059, Acor_av=0.402
 F test:    Probability=0.000, F=     0.647
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.15079,  wR=   0.25757,  Acormin=0.242,  Acormax=2.469, Acor_av=0.651
 F test:    Probability=1.000, F=     1.186
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.16582,  wR=   0.26218,  Acormin=0.104,  Acormax=2.084, Acor_av=0.581
 F test:    Probability=0.000, F=     0.979
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.12487,  wR=   0.22670,  Acormin=0.097,  Acormax=0.432, Acor_av=0.201
 F test:    Probability=1.000, F=     1.719
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.12116,  wR=   0.22054,  Acormin=0.107,  Acormax=0.571, Acor_av=0.209
 F test:    Probability=1.000, F=     1.813
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.11949,  wR=   0.21663,  Acormin=0.106,  Acormax=0.521, Acor_av=0.213
 F test:    Probability=1.000, F=     1.847

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.19856
There are 107 active scales (one needs to be fixed)
Refinement control: frame scale #48 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00467
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 135 pars with 9180 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.33475
Using Levenberg-Marquardt:    0.00010
New wR=   0.21262
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18423 with corrections    0.14525
Rint for all data:        0.19856 with corrections    0.16077
7 observations identified as outliers and rejected
Cycle 2
wR=   0.18915
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.18430
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17349 with corrections    0.13732
Rint for all data:        0.19856 with corrections    0.16093
1 observations identified as outliers and rejected
Cycle 3
wR=   0.18392
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.17703
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17238 with corrections    0.12842
Rint for all data:        0.19856 with corrections    0.15295
0 observations identified as outliers and rejected
Cycle 4
wR=   0.17703
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.17609
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17238 with corrections    0.12687
Rint for all data:        0.19856 with corrections    0.15163
0 observations identified as outliers and rejected
Cycle 5
wR=   0.17609
Using Levenberg-Marquardt:    0.01000
New wR=   0.18814
Using Levenberg-Marquardt:    0.10000
New wR=   0.17552
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17238 with corrections    0.12619
Rint for all data:        0.19856 with corrections    0.15096
0 observations identified as outliers and rejected
Final wR=   0.17552
Final frame scales: Min=  0.7366 Max=  1.7585
Final detector scales: Min=  0.8931 Max=  1.0000
Final absorption correction factors: Amin=  0.4963 Amax=  1.6033
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-24821.5918 max=3967495.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=401.3787 max=26193.1055

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/7 frame:2/111
3370 reflections read from tmp file
670 reflections are rejected (657 as outliers, 13 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     21     20     15     12      9     17      8     24    144

Initial Chi^2=   2.15852
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.90459
Current error model SIG(F2)^2 = 270.06*I_RAW +  67.14*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98716
Current error model SIG(F2)^2 = 216.52*I_RAW +  94.88*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99848
Current error model SIG(F2)^2 = 209.44*I_RAW +  99.63*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99979
Current error model SIG(F2)^2 = 208.52*I_RAW + 100.33*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99997
Current error model SIG(F2)^2 = 208.39*I_RAW + 100.43*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99997
Final error model SIG(F2)^2 = 208.39*I_RAW + 100.43*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3967496-    421008           337        952740.13          32.57     100.00
    420460-    190868           337        281837.96          16.26     100.00
    189688-    105972           337        135874.20          11.14     100.00
    105538-     59664           337         82187.88           7.89      99.70
     59563-     36134           337         47840.05           5.64      99.41
     36072-     21921           337         28514.04           4.31      79.23
     21827-     10982           337         16166.10           3.06      42.43
     10919-      5183           337          7845.27           1.93       8.01
      5181-      1173           337          3155.49           1.01       0.00
      1165-    -24822           337         -1868.58          -0.40       0.00
------------------------------------------------------------------------------------
   3967496-    -24822          3370        155429.25           8.34      62.88
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           337        480742.70          21.49       85.46
      1.87-      1.60           337        224872.93          12.69       76.26
      1.60-      1.34           337        233740.11          10.94       79.82
      1.34-      1.21           337        105917.82           7.26       64.09
      1.21-      1.10           337        177958.25          10.33       78.93
      1.10-      1.02           337        115148.01           7.23       75.07
      1.02-      0.93           337         72325.49           4.41       54.30
      0.93-      0.87           337         53319.90           3.59       45.70
      0.87-      0.82           337         58893.73           3.29       39.47
      0.82-      0.71           337         31373.59           2.20       29.67
------------------------------------------------------------------------------------
      6.41-      0.71          3370        155429.25           8.34       62.88
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           337        480742.70          21.49       85.46
      6.41-      1.60           674        352807.82          17.09       80.86
      6.41-      1.34          1011        313118.58          15.04       80.51
      6.41-      1.21          1348        261318.39          13.09       76.41
      6.41-      1.10          1685        244646.36          12.54       76.91
      6.41-      1.02          2022        223063.30          11.66       76.61
      6.41-      0.93          2359        201529.33          10.62       73.42
      6.41-      0.87          2696        183003.15           9.74       69.96
      6.41-      0.82          3033        169213.22           9.02       66.57
      6.41-      0.71          3370        155429.25           8.34       62.88
------------------------------------------------------------------------------------
      6.41-      0.71          3370        155429.25           8.34       62.88
 
Scale applied to data: s=0.252 (maximum obs:3967495.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.151; Rsigma      0.068:  data 3370  -> merged 283
With outlier rejection...
Rint      0.133; Rsigma      0.068:  data 3326  -> merged 283
Rejected total: 44, method kkm 32, method Blessing 12

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.852), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713636, 6.425789


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    1.87       20       21    18.70    95.24      374
   1.85 -    1.44       21       21    23.00   100.00      483
   1.43 -    1.24       21       21    17.86   100.00      375
   1.23 -    1.14       21       21    17.43   100.00      366
   1.12 -    1.04       21       21    15.38   100.00      323
   1.04 -    0.96       21       21    12.10   100.00      254
   0.96 -    0.92       21       21    10.90   100.00      229
   0.92 -    0.88       21       21    10.81   100.00      227
   0.88 -    0.85       21       21    10.05   100.00      211
   0.84 -    0.80       29       29     9.31   100.00      270
 ---------------------------------------------------------------
  12.87 -    0.80      217      218    14.34    99.54     3112
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:47:34 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864747   3.867074  12.858620  90.0384  90.0080  89.9890 

    3326 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.28


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1650   1665   1641   1666   2478   2224   2235   3326


N (int>3sigma) =      0   1031   1056   1129    934   1608   1385   1386   2089


Mean intensity =    0.0   39.9   38.6   27.9   16.2   35.5   40.8   40.4   38.9


Mean int/sigma =    0.0    8.6    8.4    7.6    5.1    8.2    8.4    8.3    8.3

Lattice type: P chosen          Volume:       192.18

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.867   12.859   89.96   89.99   89.99 

Niggli form:     a.a =    14.936      b.b =    14.954      c.c =   165.344
                 b.c =     0.033      a.c =     0.007      a.b =     0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.039    TETRAGONAL P-lattice R(int) = 0.133 [  3043] Vol =    192.2
Cell:    3.865   3.867  12.859   89.96   89.99   89.99    Volume:       192.18
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.039  ORTHORHOMBIC C-lattice R(int) = 0.134 [  3001] Vol =    384.4
Cell:    5.468   5.467  12.859   89.98   89.97   89.97    Volume:       384.35
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.034  ORTHORHOMBIC P-lattice R(int) = 0.131 [  2981] Vol =    192.2
Cell:    3.865   3.867  12.859   89.96   89.99   89.99    Volume:       192.18
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.032    MONOCLINIC C-lattice R(int) = 0.131 [  2772] Vol =    192.2
Cell:    5.468   5.467  12.859   89.98   90.03   90.03    Volume:       384.35
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.032    MONOCLINIC C-lattice R(int) = 0.131 [  2772] Vol =    192.2
Cell:    5.468   5.467  12.859   90.02   90.03   89.97    Volume:       384.35
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.033    MONOCLINIC P-lattice R(int) = 0.128 [  2759] Vol =    192.2
Cell:    3.865   3.867  12.859   90.04   90.01   89.99    Volume:       192.18
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.034    MONOCLINIC P-lattice R(int) = 0.130 [  2805] Vol =    192.2
Cell:    3.865  12.859   3.867   89.96   90.01   90.01    Volume:       192.18
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.008    MONOCLINIC P-lattice R(int) = 0.126 [  2755] Vol =    192.2
Cell:    3.867   3.865  12.859   90.01   90.04   89.99    Volume:       192.18
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.123 [  2382] Vol =    192.2
Cell:    3.865   3.867  12.859   89.96   89.99   89.99    Volume:       192.18
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1650   1665   1641   1666   2478   2235   2224   3326


N (int>3sigma) =      0   1031   1056   1129    934   1608   1386   1385   2089


Mean intensity =    0.0   39.9   38.6   27.9   16.2   35.5   40.4   40.8   38.9


Mean int/sigma =    0.0    8.6    8.4    7.6    5.1    8.2    8.3    8.4    8.3


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.087 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        32    52    88    27   553   513   522   346
 N I>3s   20    36     0     0   417   343   326   206
 <I>    51.6  47.2   0.1   0.1  38.9  46.3  19.9  29.7
 <I/s>   8.2  10.3   0.2   0.2  10.3  10.5   6.0   6.8


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.133     2966
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.134     3038

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864747   3.867074  12.858620  89.9616  89.9920  89.9890
ZERR    1.00   0.000531   0.000571   0.001894   0.0120   0.0115   0.0116
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3515602-  306041      466      447       28   16.0    791467.59    29.18    0.104    0.121
   297160-  120862      378      374       28   13.4    201287.23    13.02    0.159    0.187
   118597-   78061      408      399       28   14.3    103751.80     9.13    0.174    0.202
    73658-   44162      322      319       28   11.4     56765.39     6.37    0.235    0.269
    43803-   29480      325      323       28   11.5     35929.69     4.54    0.236    0.297
    29165-   15931      350      349       28   12.5     22431.71     3.58    0.290    0.341
    15837-    7630      273      272       28    9.7     11752.89     2.35    0.306    0.400
     7491-    3534      298      295       28   10.5      5641.75     1.49    0.424    0.612
     3319-     583      290      289       28   10.3      1822.29     0.51    0.827    1.705
      581-   -5149      260      259       31    8.4      -324.67    -0.02    0.984    4.506
------------------------------------------------------------------------------------------
  3515602-   -5149     3370     3326      283   11.8    154332.58     8.28    0.133    0.162
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      548      542       28            19.4    400828.36    18.73    0.107    0.134     0.032
1.67-1.28      586      578       28            20.6    178531.72     9.59    0.122    0.118     0.059
1.27-1.12      498      493       28            17.6    152832.03     8.87    0.151    0.184     0.073
1.10-1.02      426      420       28            15.0    112239.43     7.35    0.171    0.213     0.097
1.01-0.93      308      304       28            10.9     77749.24     4.56    0.203    0.233     0.128
0.93-0.88      310      306       28            10.9     47262.98     3.41    0.188    0.249     0.184
0.88-0.83      278      276       28             9.9     71097.01     3.82    0.132    0.135     0.142
0.83-0.78      238      235       28             8.4     31825.53     2.13    0.238    0.300     0.250
0.78-0.76      104      100       29             3.4     29556.88     2.22    0.252    0.225     0.281
0.76-0.71       74       72       30             2.4     30936.34     2.31    0.168    0.174     0.260
------------------------------------------------------------------------------------------------------
 inf-0.71     3370     3326      283            11.8    154332.58     8.28    0.133    0.162     0.068
 inf-0.80     3150     3112      217            14.3    163002.54     8.69    0.132    0.160     0.065
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      542       29       28   96.6     19.4    400828.36    84.64    0.107    0.008
1.67-1.28      578       28       28  100.0     20.6    178531.72    42.36    0.122    0.015
1.27-1.12      493       28       28  100.0     17.6    152832.03    36.37    0.151    0.021
1.10-1.02      420       28       28  100.0     15.0    112239.43    28.15    0.171    0.028
1.01-0.93      304       28       28  100.0     10.9     77749.24    14.82    0.203    0.038
0.93-0.88      306       28       28  100.0     10.9     47262.98    11.24    0.188    0.061
0.88-0.83      276       28       28  100.0      9.9     71097.01    11.53    0.132    0.041
0.83-0.78      235       28       28  100.0      8.4     31825.53     6.21    0.238    0.097
0.78-0.76      100       29       29  100.0      3.4     29556.88     4.23    0.252    0.152
0.76-0.71       72       52       30   57.7      2.4     30936.34     3.98    0.168    0.159
--------------------------------------------------------------------------------------------
 inf-0.71     3326      306      283   92.5     11.8    154332.58    34.10    0.133    0.028
 inf-0.80     3112      218      217   99.5     14.3    163002.54    36.14    0.132    0.021
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095173    0.057595   -0.043852   (  0.000022    0.000023    0.000008 )
      -0.067684   -0.138828   -0.029788   (  0.000026    0.000027    0.000010 )
      -0.141579    0.105132   -0.015248   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033684   -0.000006    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000006    0.033643    0.000007   (  0.000006    0.000009    0.000002 )
       0.000001    0.000007    0.003043   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095173    0.057595   -0.043852   (  0.000022    0.000023    0.000008 )
      -0.067684   -0.138828   -0.029788   (  0.000026    0.000027    0.000010 )
      -0.141579    0.105132   -0.015248   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033650    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033650    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8647(5)  3.8671(6) 12.8586(19)       
      90.038(12) 90.008(12) 89.989(12)  
      V = 192.18(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.8516(19)       
      90.0       90.0       90.0        
      V = 192.18(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 11.000,75 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1805.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1524.0949 max=410529.1710
PROFFIT INFO: background sum: min=-554.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-18289.1406 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      470    1172    1676    2092    2382    3272    4482    5674    6404    6688    6740
Percent      7.0    17.4    24.9    31.0    35.3    48.5    66.5    84.2    95.0    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3367     99.88 (completely separated)
 10- 20            4      0.12
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3371    100.00%
Overall                   0.13% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    442836           337       1044316.26          71.50     100.00
    441230-    196028           337        292795.70          35.73     100.00
    195855-    109852           337        142822.29          23.01     100.00
    109307-     64099           337         84409.21          15.80     100.00
     63591-     37683           337         49621.24          10.44     100.00
     37616-     21750           337         29295.12           7.43      97.03
     21702-     11167           337         16154.53           4.49      64.69
     11149-      5347           337          7905.80           2.38      25.52
      5332-      1281           337          3208.02           1.01       2.37
      1272-    -18289           337         -1713.81          -0.34       0.00
------------------------------------------------------------------------------------
   4926351-    -18289          3370        166881.44          17.15      68.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           337        531147.44          46.42       86.65
      1.87-      1.60           337        231311.14          26.90       83.68
      1.60-      1.34           337        248071.97          22.82       85.76
      1.34-      1.21           337        112806.53          14.89       70.03
      1.21-      1.10           337        190863.80          21.51       83.09
      1.10-      1.02           337        122951.50          14.49       84.27
      1.02-      0.93           337         74939.92           8.33       60.24
      0.93-      0.87           337         57866.77           6.68       50.45
      0.87-      0.82           337         65232.21           5.88       49.85
      0.82-      0.71           337         33623.09           3.54       35.61
------------------------------------------------------------------------------------
      6.41-      0.71          3370        166881.44          17.15       68.96
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:47:34 2017
Sorting 3370 observations
91 unique observations with >     7.00 F2/sig(F2)
3370 observations in 7 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2      73     617
Total number of frames 617
Maximum number of 91 frame scales suggested for reliable scaling
Glued frame scales: 7 frame = 1 scale
3370 observations in 7 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      10      93
Total number of frames 93
Number of detector regions 16
Observations within the detector region: min=110 (region #14), max=322 (region #4), average=210.6
1840 observations >     7.00 F2/sig(F2)
1840 observations in 7 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      10      93
Total number of frames 93
Observations within the detector region: min=54 (region #14), max=169 (region #7), average=115.0
Removing 'redundancy=1' reflections
Average redundancy: 17.1 (Out of 1840 removed 7 = 1833, unique = 107)
1833 observations in 7 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      10      93
Total number of frames 93
Observations within the detector region: min=54 (region #14), max=169 (region #7), average=114.6
107 unique data precomputed (should be 107)
107 unique data with 1833 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 17.1 (Out of 1833 removed 0 = 1833, unique = 107)
107 unique data precomputed (should be 107)
107 unique data with 1833 observations
RMS deviation of equivalent data = 0.34147
Rint = 0.18520
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.16750,  wR=   0.29514
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.17655,  wR=   0.29745,  Acormin=0.776,  Acormax=1.263, Acor_av=0.926
 F test:    Probability=0.000, F=     0.898
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.17575,  wR=   0.29613,  Acormin=0.752,  Acormax=1.293, Acor_av=0.927
 F test:    Probability=0.000, F=     0.904
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.16530,  wR=   0.28483,  Acormin=0.470,  Acormax=1.633, Acor_av=0.804
 F test:    Probability=0.648, F=     1.019
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.16436,  wR=   0.28216,  Acormin=0.442,  Acormax=1.694, Acor_av=0.799
 F test:    Probability=0.718, F=     1.028
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.17394,  wR=   0.28726,  Acormin=0.333,  Acormax=2.043, Acor_av=0.701
 F test:    Probability=0.000, F=     0.914
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.16829,  wR=   0.27798,  Acormin=0.379,  Acormax=2.237, Acor_av=0.721
 F test:    Probability=0.000, F=     0.975
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.16800,  wR=   0.27417,  Acormin=0.343,  Acormax=2.249, Acor_av=0.720
 F test:    Probability=0.000, F=     0.977
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.18091,  wR=   0.27819,  Acormin=0.240,  Acormax=2.520, Acor_av=0.646
 F test:    Probability=0.000, F=     0.839
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.20779,  wR=   0.31116,  Acormin=0.050,  Acormax=3.065, Acor_av=0.396
 F test:    Probability=0.000, F=     0.632
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.15218,  wR=   0.25888,  Acormin=0.239,  Acormax=2.452, Acor_av=0.650
 F test:    Probability=1.000, F=     1.180
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.16907,  wR=   0.26404,  Acormin=0.100,  Acormax=2.063, Acor_av=0.579
 F test:    Probability=0.000, F=     0.955
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.12585,  wR=   0.22757,  Acormin=0.094,  Acormax=0.412, Acor_av=0.195
 F test:    Probability=1.000, F=     1.716
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.12202,  wR=   0.22146,  Acormin=0.104,  Acormax=0.557, Acor_av=0.202
 F test:    Probability=1.000, F=     1.813
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.12006,  wR=   0.21775,  Acormin=0.103,  Acormax=0.507, Acor_av=0.206
 F test:    Probability=1.000, F=     1.856

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.19986
There are 93 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00467
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 121 pars with 7381 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.34147
Using Levenberg-Marquardt:    0.00010
New wR=   0.22396
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18520 with corrections    0.15236
Rint for all data:        0.19986 with corrections    0.16795
8 observations identified as outliers and rejected
Cycle 2
wR=   0.19587
Using Levenberg-Marquardt:    0.00001
New wR=   0.18986
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17386 with corrections    0.14340
Rint for all data:        0.19986 with corrections    0.16695
2 observations identified as outliers and rejected
Cycle 3
wR=   0.18717
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.23949
Using Levenberg-Marquardt:    0.10000
New wR=   0.18157
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17229 with corrections    0.13358
Rint for all data:        0.19986 with corrections    0.15871
0 observations identified as outliers and rejected
Cycle 4
wR=   0.18157
Using Levenberg-Marquardt:    0.01000
New wR=   0.18094
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17229 with corrections    0.13296
Rint for all data:        0.19986 with corrections    0.15799
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18094
Using Levenberg-Marquardt:    0.00100
New wR=   0.18096
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17229 with corrections    0.13276
Rint for all data:        0.19986 with corrections    0.15774
Final wR=   0.18096
Final frame scales: Min=  0.7768 Max=  1.7651
Final detector scales: Min=  0.8797 Max=  1.0000
Final absorption correction factors: Amin=  0.4331 Amax=  1.5864
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-25269.8984 max=4186740.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=372.9559 max=25649.2539

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/7 frame:2/111
3370 reflections read from tmp file
703 reflections are rejected (694 as outliers, 9 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      7     14      8     13     10     10     11     10    115

Initial Chi^2=   2.21221
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.95652
Current error model SIG(F2)^2 = 267.94*I_RAW +  71.05*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99406
Current error model SIG(F2)^2 = 240.07*I_RAW +  88.54*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99902
Current error model SIG(F2)^2 = 235.54*I_RAW +  92.23*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99983
Current error model SIG(F2)^2 = 234.75*I_RAW +  92.92*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99997
Current error model SIG(F2)^2 = 234.60*I_RAW +  93.05*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99997
Final error model SIG(F2)^2 = 234.60*I_RAW +  93.05*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4186741-    419313           337        948610.07          30.53     100.00
    419140-    193604           337        280386.74          15.44     100.00
    191662-    104901           337        136389.30          10.56     100.00
    104600-     59601           337         81722.35           7.56      99.70
     59597-     35884           337         47589.10           5.38      99.11
     35827-     21953           337         28419.09           4.07      73.89
     21928-     10917           337         16095.03           2.96      40.95
     10897-      5154           337          7818.65           1.88       6.23
      5134-      1154           337          3142.33           1.01       0.00
      1154-    -25270           337         -1885.26          -0.39       0.00
------------------------------------------------------------------------------------
   4186741-    -25270          3370        154828.74           7.90      61.99
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           337        480930.91          20.28       84.87
      1.87-      1.60           337        224910.46          12.00       76.26
      1.60-      1.34           337        231953.36          10.35       78.04
      1.34-      1.21           337        105084.23           6.88       63.20
      1.21-      1.10           337        175390.00           9.78       78.93
      1.10-      1.02           337        115236.02           6.86       73.89
      1.02-      0.93           337         72034.32           4.19       52.82
      0.93-      0.87           337         52906.65           3.42       45.10
      0.87-      0.82           337         58317.32           3.14       38.58
      0.82-      0.71           337         31524.13           2.10       28.19
------------------------------------------------------------------------------------
      6.41-      0.71          3370        154828.74           7.90       61.99
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           337        480930.91          20.28       84.87
      6.41-      1.60           674        352920.68          16.14       80.56
      6.41-      1.34          1011        312598.24          14.21       79.72
      6.41-      1.21          1348        260719.74          12.38       75.59
      6.41-      1.10          1685        243653.79          11.86       76.26
      6.41-      1.02          2022        222250.83          11.02       75.87
      6.41-      0.93          2359        200791.33          10.05       72.57
      6.41-      0.87          2696        182305.74           9.22       69.14
      6.41-      0.82          3033        168529.25           8.54       65.74
      6.41-      0.71          3370        154828.74           7.90       61.99
------------------------------------------------------------------------------------
      6.41-      0.71          3370        154828.74           7.90       61.99
 
Scale applied to data: s=0.239 (maximum obs:4186740.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.158; Rsigma      0.072:  data 3370  -> merged 207
With outlier rejection...
Rint      0.144; Rsigma      0.072:  data 3338  -> merged 207
Rejected total: 32, method kkm 18, method Blessing 14

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.852), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713636, 6.425793


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    2.14       15       16    17.53    93.75      263
   2.08 -    1.60       16       16    27.63   100.00      442
   1.55 -    1.29       16       16    24.44   100.00      391
   1.29 -    1.18       16       16    24.50   100.00      392
   1.17 -    1.07       16       16    19.75   100.00      316
   1.06 -    0.97       16       16    20.88   100.00      334
   0.97 -    0.93       16       16    15.88   100.00      254
   0.93 -    0.88       16       16    14.06   100.00      225
   0.88 -    0.84       16       16    15.69   100.00      251
   0.84 -    0.80       19       19    13.37   100.00      254
 ---------------------------------------------------------------
  12.87 -    0.80      162      163    19.27    99.39     3122
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:47:34 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864747   3.867074  12.858620  90.0384  90.0080  89.9890 

    3326 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.28


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1650   1665   1641   1666   2478   2224   2235   3326


N (int>3sigma) =      0   1031   1056   1129    934   1608   1385   1386   2089


Mean intensity =    0.0   39.9   38.6   27.9   16.2   35.5   40.8   40.4   38.9


Mean int/sigma =    0.0    8.6    8.4    7.6    5.1    8.2    8.4    8.3    8.3

Lattice type: P chosen          Volume:       192.18

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.867   12.859   89.96   89.99   89.99 

Niggli form:     a.a =    14.936      b.b =    14.954      c.c =   165.344
                 b.c =     0.033      a.c =     0.007      a.b =     0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.039    TETRAGONAL P-lattice R(int) = 0.133 [  3043] Vol =    192.2
Cell:    3.865   3.867  12.859   89.96   89.99   89.99    Volume:       192.18
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.039  ORTHORHOMBIC C-lattice R(int) = 0.134 [  3001] Vol =    384.4
Cell:    5.468   5.467  12.859   89.98   89.97   89.97    Volume:       384.35
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.034  ORTHORHOMBIC P-lattice R(int) = 0.131 [  2981] Vol =    192.2
Cell:    3.865   3.867  12.859   89.96   89.99   89.99    Volume:       192.18
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.032    MONOCLINIC C-lattice R(int) = 0.131 [  2772] Vol =    192.2
Cell:    5.468   5.467  12.859   89.98   90.03   90.03    Volume:       384.35
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.032    MONOCLINIC C-lattice R(int) = 0.131 [  2772] Vol =    192.2
Cell:    5.468   5.467  12.859   90.02   90.03   89.97    Volume:       384.35
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.033    MONOCLINIC P-lattice R(int) = 0.128 [  2759] Vol =    192.2
Cell:    3.865   3.867  12.859   90.04   90.01   89.99    Volume:       192.18
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.034    MONOCLINIC P-lattice R(int) = 0.130 [  2805] Vol =    192.2
Cell:    3.865  12.859   3.867   89.96   90.01   90.01    Volume:       192.18
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.008    MONOCLINIC P-lattice R(int) = 0.126 [  2755] Vol =    192.2
Cell:    3.867   3.865  12.859   90.01   90.04   89.99    Volume:       192.18
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.123 [  2382] Vol =    192.2
Cell:    3.865   3.867  12.859   89.96   89.99   89.99    Volume:       192.18
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1650   1665   1641   1666   2478   2235   2224   3326


N (int>3sigma) =      0   1031   1056   1129    934   1608   1386   1385   2089


Mean intensity =    0.0   39.9   38.6   27.9   16.2   35.5   40.4   40.8   38.9


Mean int/sigma =    0.0    8.6    8.4    7.6    5.1    8.2    8.3    8.4    8.3


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.087 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        32    52    88    27   553   513   522   346
 N I>3s   20    36     0     0   417   343   326   206
 <I>    51.6  47.2   0.1   0.1  38.9  46.3  19.9  29.7
 <I/s>   8.2  10.3   0.2   0.2  10.3  10.5   6.0   6.8


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.133     2966
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.134     3038

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864747   3.867074  12.858620  89.9616  89.9920  89.9890
ZERR    1.00   0.000531   0.000571   0.001894   0.0120   0.0115   0.0116
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3527549-  293586      490      473       25   18.9    760383.91    26.59    0.114    0.131
   278965-  112664      486      483       25   19.3    172901.93    11.51    0.176    0.220
   110758-   55194      413      407       25   16.3     86023.56     7.39    0.213    0.262
    54711-   29654      490      489       25   19.6     41970.07     5.12    0.247    0.316
    29608-   14101      426      425       25   17.0     21924.80     3.37    0.284    0.364
    14061-    6320      305      303       25   12.1      9682.22     1.87    0.356    0.502
     6239-    1753      363      363       25   14.5      3971.83     1.10    0.538    0.810
     1660-   -3416      397      395       32   12.3       254.02     0.12    0.957    3.758
------------------------------------------------------------------------------------------
  3527549-   -3416     3370     3338      207   16.1    153535.66     7.82    0.144    0.173
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      523      518       25            20.7    373722.93    17.10    0.104    0.128     0.033
1.69-1.27      628      619       25            24.8    202597.35     9.66    0.139    0.134     0.058
1.26-1.07      594      590       25            23.6    144229.29     8.32    0.167    0.210     0.081
1.07-0.96      488      484       25            19.4    110940.33     6.23    0.194    0.251     0.105
0.96-0.89      380      376       25            15.0     54619.99     3.62    0.220    0.286     0.175
0.89-0.83      372      370       25            14.8     60860.76     3.21    0.165    0.194     0.160
0.82-0.77      249      249       25            10.0     26566.05     1.83    0.278    0.331     0.293
0.77-0.71      136      132       32             4.1     38218.60     2.52    0.238    0.247     0.247
------------------------------------------------------------------------------------------------------
 inf-0.71     3370     3338      207            16.1    153535.66     7.82    0.144    0.173     0.072
 inf-0.80     3150     3122      162            19.3    162107.83     8.21    0.142    0.169     0.069
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      518       26       25   96.2     20.7    373722.93    79.49    0.104    0.008
1.69-1.27      619       25       25  100.0     24.8    202597.35    51.28    0.139    0.014
1.26-1.07      590       25       25  100.0     23.6    144229.29    41.81    0.167    0.022
1.07-0.96      484       25       25  100.0     19.4    110940.33    28.96    0.194    0.028
0.96-0.89      376       25       25  100.0     15.0     54619.99    15.04    0.220    0.052
0.89-0.83      370       25       25  100.0     14.8     60860.76    12.14    0.165    0.042
0.82-0.77      249       25       25  100.0     10.0     26566.05     6.02    0.278    0.106
0.77-0.71      132       44       32   72.7      4.1     38218.60     5.89    0.238    0.117
--------------------------------------------------------------------------------------------
 inf-0.71     3338      220      207   94.1     16.1    153535.66    37.15    0.144    0.024
 inf-0.80     3122      163      162   99.4     19.3    162107.83    39.33    0.142    0.019
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:49:51 2017)
ID: 2156; threads 26; handles 891; mem 411600.00 (811488.00)kB; time: 2d 22h 14m 34s

MEMORY INFO: Memory PF:981.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:403.8,peak PF: 507.8, WS: 225.6, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:49:51 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000024    0.000009 )
      3.86872 (    0.00053 )     3.86925 (    0.00058 )    12.88557 (    0.00190 )
     89.93104 (    0.01203 )    89.70881 (    0.01150 )    89.99474 (    0.01157 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:49:52 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033684   -0.000006    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000006    0.033643    0.000007   (  0.000006    0.000009    0.000002 )
       0.000001    0.000007    0.003043   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.8856(19)       
      89.931(12) 89.709(12) 89.995(12)  
      V = 192.88(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.8516(19)       
      90.0       90.0       90.0        
      V = 192.18(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_76.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.rpb
PROFFITPEAK info: 349 peaks in the peak location table
UB fit with 109 obs out of 130 (total:130,skipped:0) (83.85%)
   UB - matrix:
       0.095951    0.057256   -0.043811   (  0.000177    0.000244    0.000062 )
      -0.066976   -0.138170   -0.029796   (  0.000185    0.000254    0.000065 )
      -0.141145    0.105179   -0.015197   (  0.000149    0.000206    0.000052 )
   M - matrix:
       0.033614   -0.000098   -0.000063   (  0.000060    0.000052    0.000014 )
      -0.000098    0.033432    0.000010   (  0.000052    0.000087    0.000017 )
      -0.000063    0.000010    0.003038   (  0.000014    0.000017    0.000007 )
    unit cell:
       3.869(4)  3.879(4) 12.869(15)       
      90.06(9)  89.64(9)  89.83(9)   
      V = 193.1(4) 
UB fit with 109 obs out of 130 (total:130,skipped:0) (83.85%)
   UB - matrix:
       0.095951    0.057256   -0.043811   (  0.000177    0.000244    0.000062 )
      -0.066976   -0.138170   -0.029796   (  0.000185    0.000254    0.000065 )
      -0.141145    0.105179   -0.015197   (  0.000149    0.000206    0.000052 )
   M - matrix:
       0.033614   -0.000098   -0.000063   (  0.000060    0.000052    0.000014 )
      -0.000098    0.033432    0.000010   (  0.000052    0.000087    0.000017 )
      -0.000063    0.000010    0.003038   (  0.000014    0.000017    0.000007 )
    unit cell:
       3.869(4)  3.879(4) 12.869(15)       
      90.06(9)  89.64(9)  89.83(9)   
      V = 193.1(4) 
OTKP changes: 65 1 1 1 
OTKP changes: 65 1 1 1 
OTKP changes: 65 1 1 1 
   UB - matrix:
       0.095593    0.057692   -0.043843   (  0.000153    0.000231    0.000060 )
      -0.067381   -0.137913   -0.029854   (  0.000154    0.000232    0.000060 )
      -0.141050    0.105166   -0.015087   (  0.000117    0.000177    0.000046 )
   M - matrix:
       0.033573   -0.000026   -0.000051   (  0.000049    0.000045    0.000013 )
      -0.000026    0.033408    0.000001   (  0.000045    0.000079    0.000016 )
      -0.000051    0.000001    0.003041   (  0.000013    0.000016    0.000007 )
UB fit with 121 obs out of 130 (total:130,skipped:0) (93.08%)
    unit cell:
       3.871(3)  3.881(4) 12.862(14)       
      90.01(8)  89.71(8)  89.96(8)   
      V = 193.2(3) 
UB fit with 121 obs out of 130 (total:130,skipped:0) (93.08%)
   UB - matrix:
       0.095593    0.057692   -0.043843   (  0.000153    0.000231    0.000060 )
      -0.067381   -0.137913   -0.029854   (  0.000154    0.000232    0.000060 )
      -0.141050    0.105166   -0.015087   (  0.000117    0.000177    0.000046 )
   M - matrix:
       0.033573   -0.000026   -0.000051   (  0.000049    0.000045    0.000013 )
      -0.000026    0.033408    0.000001   (  0.000045    0.000079    0.000016 )
      -0.000051    0.000001    0.003041   (  0.000013    0.000016    0.000007 )
    unit cell:
       3.871(3)  3.881(4) 12.862(14)       
      90.01(8)  89.71(8)  89.96(8)   
      V = 193.2(3) 
OTKP changes: 65 1 1 1 
OTKP changes: 65 1 1 1 
OTKP changes: 65 1 1 1 
OTKP changes: 65 1 1 1 
OTKP changes: 65 1 1 1 
OTKP changes: 65 1 1 1 
130 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"
Run 7 Omega scan: (-64.000 - 36.000,100 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 689 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095593    0.057692   -0.043843   (  0.000153    0.000231    0.000060 )
      -0.067381   -0.137913   -0.029854   (  0.000154    0.000232    0.000060 )
      -0.141050    0.105166   -0.015087   (  0.000117    0.000177    0.000046 )
   M - matrix:
       0.033573   -0.000026   -0.000051   (  0.000049    0.000045    0.000013 )
      -0.000026    0.033408    0.000001   (  0.000045    0.000079    0.000016 )
      -0.000051    0.000001    0.003041   (  0.000013    0.000016    0.000007 )
UB fit with 121 obs out of 130 (total:130,skipped:0) (93.08%)
    unit cell:
       3.871(3)  3.881(4) 12.862(14)       
      90.01(8)  89.71(8)  89.96(8)   
      V = 193.2(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095593    0.057692   -0.043843   (  0.000153    0.000231    0.000060 )
      -0.067381   -0.137913   -0.029854   (  0.000154    0.000232    0.000060 )
      -0.141050    0.105166   -0.015087   (  0.000117    0.000177    0.000046 )
   M - matrix:
       0.033573   -0.000026   -0.000051   (  0.000049    0.000045    0.000013 )
      -0.000026    0.033408    0.000001   (  0.000045    0.000079    0.000016 )
      -0.000051    0.000001    0.003041   (  0.000013    0.000016    0.000007 )
UB fit with 121 obs out of 130 (total:130,skipped:0) (93.08%)
    unit cell:
       3.871(3)  3.881(4) 12.862(14)       
      90.01(8)  89.71(8)  89.96(8)   
      V = 193.2(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.rpb
64 of 229 peaks identified as outliers and rejected
165 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
165 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7.tabbin file
165 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.302 ( 0.441)   |    0.723 ( 0.074)   |    2.881 ( 0.596)   |
  2.46- 1.87  |        17    |    1.839 ( 0.519)   |    0.779 ( 0.088)   |    3.121 ( 0.906)   |
  1.87- 1.71  |        17    |    1.895 ( 0.499)   |    0.782 ( 0.132)   |    2.654 ( 0.871)   |
  1.69- 1.60  |        17    |    2.198 ( 0.466)   |    0.799 ( 0.115)   |    3.448 ( 0.609)   |
  1.60- 1.43  |        17    |    2.029 ( 0.488)   |    0.732 ( 0.138)   |    2.668 ( 1.240)   |
  1.42- 1.22  |        17    |    2.263 ( 0.635)   |    0.821 ( 0.113)   |    2.886 ( 0.939)   |
  1.22- 1.15  |        17    |    2.362 ( 0.602)   |    0.757 ( 0.161)   |    2.489 ( 1.130)   |
  1.14- 1.04  |        17    |    2.185 ( 0.573)   |    0.763 ( 0.072)   |    2.882 ( 0.723)   |
  1.04- 0.86  |        17    |    2.048 ( 0.694)   |    0.715 ( 0.102)   |    2.551 ( 1.176)   |
  0.86- 0.76  |        12    |    2.117 ( 0.536)   |    0.724 ( 0.082)   |    2.159 ( 1.168)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.021 ( 0.622)   |    0.760 ( 0.117)   |    2.792 ( 1.010)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
UB fit with 165 obs out of 165 (total:165,skipped:0) (100.00%)
   UB - matrix:
       0.095066    0.057353   -0.043980   (  0.000059    0.000078    0.000021 )
      -0.067960   -0.137855   -0.029816   (  0.000066    0.000087    0.000024 )
      -0.141197    0.105022   -0.015198   (  0.000064    0.000084    0.000023 )
   M - matrix:
       0.033593   -0.000008   -0.000009   (  0.000023    0.000019    0.000005 )
      -0.000008    0.033323   -0.000008   (  0.000019    0.000031    0.000006 )
      -0.000009   -0.000008    0.003054   (  0.000005    0.000006    0.000002 )
    unit cell:
       3.8700(15)  3.8856(17) 12.834(5)       
      89.95(3)    89.95(3)    89.99(3)  
      V = 192.99(14) 
OTKP changes: 164 1 1 1 
OTKP changes: 164 1 1 1 
OTKP changes: 164 1 1 1 
   No constraint
   UB - matrix:
       0.095025    0.057395   -0.043979   (  0.000057    0.000075    0.000020 )
      -0.068044   -0.137831   -0.029816   (  0.000065    0.000085    0.000023 )
      -0.141241    0.104992   -0.015188   (  0.000064    0.000084    0.000023 )
   M - matrix:
       0.033609    0.000003   -0.000005   (  0.000023    0.000019    0.000005 )
       0.000003    0.033315   -0.000009   (  0.000019    0.000031    0.000006 )
      -0.000005   -0.000009    0.003054   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.095025    0.057395   -0.043979   (  0.000057    0.000075    0.000020 )
      -0.068044   -0.137831   -0.029816   (  0.000065    0.000085    0.000023 )
      -0.141241    0.104992   -0.015188   (  0.000064    0.000084    0.000023 )
   M - matrix:
       0.033564    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033564    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000001 )
UB fit with 164 obs out of 165 (total:165,skipped:0) (99.39%)
    unit cell:
       3.8690(15)  3.8861(16) 12.835(5)       
      89.95(3)    89.97(3)    90.01(3)  
      V = 192.99(13) 
    unit cell:
       3.8738(4)  3.8738(4) 12.860(3)       
      90.0       90.0       90.0      
      V = 192.99(5) 

*** 3D peak analysis started - run 7 (2nd cycle) ***
Run 7 Omega scan: (-64.000 - 36.000,100 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 689 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095025    0.057395   -0.043979   (  0.000057    0.000075    0.000020 )
      -0.068044   -0.137831   -0.029816   (  0.000065    0.000085    0.000023 )
      -0.141241    0.104992   -0.015188   (  0.000064    0.000084    0.000023 )
   M - matrix:
       0.033609    0.000003   -0.000005   (  0.000023    0.000019    0.000005 )
       0.000003    0.033315   -0.000009   (  0.000019    0.000031    0.000006 )
      -0.000005   -0.000009    0.003054   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.095025    0.057395   -0.043979   (  0.000057    0.000075    0.000020 )
      -0.068044   -0.137831   -0.029816   (  0.000065    0.000085    0.000023 )
      -0.141241    0.104992   -0.015188   (  0.000064    0.000084    0.000023 )
   M - matrix:
       0.033564    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033564    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000001 )
UB fit with 164 obs out of 165 (total:165,skipped:0) (99.39%)
    unit cell:
       3.8690(15)  3.8861(16) 12.835(5)       
      89.95(3)    89.97(3)    90.01(3)  
      V = 192.99(13) 
    unit cell:
       3.8738(4)  3.8738(4) 12.860(3)       
      90.0       90.0       90.0      
      V = 192.99(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095025    0.057395   -0.043979   (  0.000057    0.000075    0.000020 )
      -0.068044   -0.137831   -0.029816   (  0.000065    0.000085    0.000023 )
      -0.141241    0.104992   -0.015188   (  0.000064    0.000084    0.000023 )
   M - matrix:
       0.033609    0.000003   -0.000005   (  0.000023    0.000019    0.000005 )
       0.000003    0.033315   -0.000009   (  0.000019    0.000031    0.000006 )
      -0.000005   -0.000009    0.003054   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.095025    0.057395   -0.043979   (  0.000057    0.000075    0.000020 )
      -0.068044   -0.137831   -0.029816   (  0.000065    0.000085    0.000023 )
      -0.141241    0.104992   -0.015188   (  0.000064    0.000084    0.000023 )
   M - matrix:
       0.033564    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033564    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000001 )
UB fit with 164 obs out of 165 (total:165,skipped:0) (99.39%)
    unit cell:
       3.8690(15)  3.8861(16) 12.835(5)       
      89.95(3)    89.97(3)    90.01(3)  
      V = 192.99(13) 
    unit cell:
       3.8738(4)  3.8738(4) 12.860(3)       
      90.0       90.0       90.0      
      V = 192.99(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.rpb
69 of 230 peaks identified as outliers and rejected
161 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
161 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7.tabbin file
161 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        16    |    1.329 ( 0.431)   |    0.728 ( 0.067)   |    2.770 ( 0.749)   |
  2.46- 1.87  |        16    |    1.748 ( 0.407)   |    0.791 ( 0.080)   |    2.907 ( 1.118)   |
  1.87- 1.71  |        16    |    1.911 ( 0.496)   |    0.768 ( 0.127)   |    2.687 ( 0.780)   |
  1.71- 1.60  |        16    |    2.256 ( 0.401)   |    0.766 ( 0.146)   |    3.199 ( 0.858)   |
  1.60- 1.43  |        16    |    1.939 ( 0.472)   |    0.749 ( 0.120)   |    2.801 ( 1.039)   |
  1.43- 1.24  |        16    |    2.303 ( 0.607)   |    0.822 ( 0.130)   |    2.672 ( 1.113)   |
  1.23- 1.17  |        16    |    2.189 ( 0.587)   |    0.742 ( 0.162)   |    2.510 ( 0.980)   |
  1.17- 1.07  |        16    |    2.256 ( 0.592)   |    0.738 ( 0.093)   |    2.712 ( 0.730)   |
  1.06- 0.90  |        16    |    1.919 ( 0.565)   |    0.725 ( 0.092)   |    2.819 ( 0.982)   |
  0.89- 0.76  |        17    |    2.106 ( 0.504)   |    0.743 ( 0.106)   |    2.085 ( 1.024)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       161    |    1.996 ( 0.584)   |    0.757 ( 0.119)   |    2.712 ( 0.987)   |

Optimal grid size for profile fitting: 15 x 15


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.8  |       115    |    1.354 ( 0.508)   |    0.818 ( 0.093)   |    3.429 ( 0.894)   |
 12.9-18.3  |       115    |    1.545 ( 0.636)   |    0.818 ( 0.096)   |    3.310 ( 0.995)   |
 18.3-23.0  |       115    |    1.502 ( 0.663)   |    0.791 ( 0.116)   |    3.073 ( 0.927)   |
 23.1-25.9  |       115    |    1.479 ( 0.588)   |    0.731 ( 0.099)   |    3.061 ( 1.042)   |
 25.9-29.0  |       115    |    1.498 ( 0.588)   |    0.706 ( 0.104)   |    3.030 ( 1.045)   |
 29.1-32.2  |       115    |    1.534 ( 0.568)   |    0.687 ( 0.103)   |    2.899 ( 0.987)   |
 32.2-34.9  |       115    |    1.499 ( 0.681)   |    0.657 ( 0.112)   |    2.893 ( 1.095)   |
 34.9-37.8  |       115    |    1.541 ( 0.590)   |    0.659 ( 0.117)   |    2.752 ( 1.082)   |
 37.8-41.7  |       115    |    1.611 ( 0.647)   |    0.631 ( 0.120)   |    2.708 ( 1.187)   |
 41.7-49.7  |       110    |    1.513 ( 0.617)   |    0.575 ( 0.112)   |    2.585 ( 0.929)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1145    |    1.508 ( 0.614)   |    0.708 ( 0.133)   |    2.976 ( 1.052)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0030 b=0.91
 e2 dimension: a=-0.0114 b=1.36
 e3 dimension: a=-0.0056 b=1.22

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3541 lp-corr:      3905
Maximum peak integral for reflections I/sig<=    100 - raw:    416157 lp-corr:    124627
Maximum peak integral for reflections I/sig<=  10000 - raw:   1786392 lp-corr:    425625
PROFFITPEAK - Finished at Mon May 08 20:50:09 2017
PROFFITMAIN - Started at Mon May 08 20:50:09 2017
OTKP changes: 1140 2 7 5 
OTKP changes: 1140 2 7 5 
OTKP changes: 1140 2 7 5 
   No constraint
   UB - matrix:
       0.095125    0.057485   -0.043821   (  0.000022    0.000023    0.000009 )
      -0.067594   -0.138620   -0.029743   (  0.000024    0.000025    0.000009 )
      -0.141412    0.105016   -0.015261   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033615   -0.000012    0.000000   (  0.000008    0.000006    0.000002 )
      -0.000012    0.033548    0.000001   (  0.000006    0.000009    0.000002 )
       0.000000    0.000001    0.003038   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095125    0.057485   -0.043821   (  0.000022    0.000023    0.000009 )
      -0.067594   -0.138620   -0.029743   (  0.000024    0.000025    0.000009 )
      -0.141412    0.105016   -0.015261   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033579    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033579    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000001 )
UB fit with 1141 obs out of 1145 (total:1145,skipped:0) (99.65%)
    unit cell:
       3.8687(5)  3.8725(5) 12.8691(18)       
      90.007(11) 90.000(11) 89.979(11)  
      V = 192.80(5) 
    unit cell:
       3.87111(14)  3.87111(14) 12.8657(12)       
      90.0         90.0         90.0        
      V = 192.80(2) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed

*** 3D integration started - run 7 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
UB fit with 130 obs out of 161 (total:161,skipped:0) (80.75%)
   UB - matrix:
       0.095137    0.057125   -0.044020   (  0.000065    0.000074    0.000018 )
      -0.067832   -0.137936   -0.029790   (  0.000090    0.000101    0.000025 )
      -0.141151    0.104913   -0.015265   (  0.000100    0.000113    0.000028 )
   M - matrix:
       0.033576   -0.000018   -0.000012   (  0.000033    0.000025    0.000006 )
      -0.000018    0.033296   -0.000007   (  0.000025    0.000038    0.000007 )
      -0.000012   -0.000007    0.003058   (  0.000006    0.000007    0.000002 )
    unit cell:
       3.871(2)  3.887(2) 12.826(5)       
      89.96(4)  89.93(4)  89.97(4)  
      V = 192.99(16) 
OTKP changes: 159 1 1 1 
OTKP changes: 159 1 1 1 
OTKP changes: 159 1 1 1 
   No constraint
   UB - matrix:
       0.094942    0.057325   -0.044008   (  0.000056    0.000073    0.000020 )
      -0.068136   -0.137854   -0.029812   (  0.000068    0.000089    0.000024 )
      -0.141245    0.104924   -0.015224   (  0.000067    0.000088    0.000024 )
   M - matrix:
       0.033607    0.000015    0.000003   (  0.000024    0.000020    0.000005 )
       0.000015    0.033299   -0.000010   (  0.000020    0.000032    0.000006 )
       0.000003   -0.000010    0.003057   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094942    0.057325   -0.044008   (  0.000056    0.000073    0.000020 )
      -0.068136   -0.137854   -0.029812   (  0.000068    0.000089    0.000024 )
      -0.141245    0.104924   -0.015224   (  0.000067    0.000088    0.000024 )
   M - matrix:
       0.033566    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033566    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000001 )
UB fit with 159 obs out of 161 (total:161,skipped:0) (98.76%)
    unit cell:
       3.8692(16)  3.8870(17) 12.828(5)       
      89.94(3)    90.02(3)    90.03(3)  
      V = 192.93(14) 
    unit cell:
       3.8736(4)  3.8736(4) 12.858(3)       
      90.0       90.0       90.0      
      V = 192.93(5) 
Run 7 Omega scan: (-64.000 - 36.000,100 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 738 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094942    0.057325   -0.044008   (  0.000056    0.000073    0.000020 )
      -0.068136   -0.137854   -0.029812   (  0.000068    0.000089    0.000024 )
      -0.141245    0.104924   -0.015224   (  0.000067    0.000088    0.000024 )
   M - matrix:
       0.033607    0.000015    0.000003   (  0.000024    0.000020    0.000005 )
       0.000015    0.033299   -0.000010   (  0.000020    0.000032    0.000006 )
       0.000003   -0.000010    0.003057   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094942    0.057325   -0.044008   (  0.000056    0.000073    0.000020 )
      -0.068136   -0.137854   -0.029812   (  0.000068    0.000089    0.000024 )
      -0.141245    0.104924   -0.015224   (  0.000067    0.000088    0.000024 )
   M - matrix:
       0.033566    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033566    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000001 )
UB fit with 159 obs out of 161 (total:161,skipped:0) (98.76%)
    unit cell:
       3.8692(16)  3.8870(17) 12.828(5)       
      89.94(3)    90.02(3)    90.03(3)  
      V = 192.93(14) 
    unit cell:
       3.8736(4)  3.8736(4) 12.858(3)       
      90.0       90.0       90.0      
      V = 192.93(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094942    0.057325   -0.044008   (  0.000056    0.000073    0.000020 )
      -0.068136   -0.137854   -0.029812   (  0.000068    0.000089    0.000024 )
      -0.141245    0.104924   -0.015224   (  0.000067    0.000088    0.000024 )
   M - matrix:
       0.033607    0.000015    0.000003   (  0.000024    0.000020    0.000005 )
       0.000015    0.033299   -0.000010   (  0.000020    0.000032    0.000006 )
       0.000003   -0.000010    0.003057   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094942    0.057325   -0.044008   (  0.000056    0.000073    0.000020 )
      -0.068136   -0.137854   -0.029812   (  0.000068    0.000089    0.000024 )
      -0.141245    0.104924   -0.015224   (  0.000067    0.000088    0.000024 )
   M - matrix:
       0.033566    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033566    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000001 )
UB fit with 159 obs out of 161 (total:161,skipped:0) (98.76%)
    unit cell:
       3.8692(16)  3.8870(17) 12.828(5)       
      89.94(3)    90.02(3)    90.03(3)  
      V = 192.93(14) 
    unit cell:
       3.8736(4)  3.8736(4) 12.858(3)       
      90.0       90.0       90.0      
      V = 192.93(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 7) *******
   No constraint
   UB - matrix:
       0.183353    0.000105    0.000038   (  0.000039    0.000051    0.000014 )
      -0.000081    0.182552   -0.000101   (  0.000065    0.000085    0.000023 )
      -0.000033    0.000111    0.055269   (  0.000067    0.000088    0.000024 )
   M - matrix:
       0.033618    0.000004    0.000005   (  0.000014    0.000015    0.000004 )
       0.000004    0.033325   -0.000012   (  0.000015    0.000031    0.000006 )
       0.000005   -0.000012    0.003055   (  0.000004    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.183353    0.000105    0.000038   (  0.000039    0.000051    0.000014 )
      -0.000081    0.182552   -0.000101   (  0.000065    0.000085    0.000023 )
      -0.000033    0.000111    0.055269   (  0.000067    0.000088    0.000024 )
   M - matrix:
       0.033568    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033568    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000001 )
UB fit with 159 obs out of 161 (total:161,skipped:0) (98.76%)
    unit cell:
       3.8685(8)  3.8855(18) 12.833(6)       
      89.93(4)   90.03(2)    90.01(3)  
      V = 192.90(13) 
    unit cell:
       3.8734(4)  3.8734(4) 12.857(3)       
      90.0       90.0       90.0      
      V = 192.90(5) 
*** End best per run unit cell (run 7) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095197    0.057563   -0.043871   (  0.000022    0.000023    0.000009 )
      -0.067691   -0.138826   -0.029777   (  0.000026    0.000027    0.000010 )
      -0.141584    0.105111   -0.015267   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033691   -0.000005    0.000001   (  0.000008    0.000006    0.000002 )
      -0.000005    0.033634    0.000004   (  0.000006    0.000009    0.000002 )
       0.000001    0.000004    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095197    0.057563   -0.043871   (  0.000022    0.000023    0.000009 )
      -0.067691   -0.138826   -0.029777   (  0.000026    0.000027    0.000010 )
      -0.141584    0.105111   -0.015267   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033651    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033651    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
UB fit with 1141 obs out of 1145 (total:1145,skipped:0) (99.65%)
    unit cell:
       3.8643(5)  3.8676(6) 12.8551(19)       
      90.022(12) 90.004(12) 89.991(12)  
      V = 192.13(5) 
    unit cell:
       3.8669(2)  3.8669(2) 12.8486(18)       
      90.0       90.0       90.0        
      V = 192.13(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
3504 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:50:16 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 36.000,100 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1970.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1666.5020 max=410529.1710
PROFFIT INFO: background sum: min=-1048.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-19998.0254 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      242     608     878    1089    1241    1703    2328    2946    3326    3476    3503
Percent      6.9    17.4    25.1    31.1    35.4    48.6    66.5    84.1    94.9    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3500     99.89 (completely separated)
 10- 20            4      0.11
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3504    100.00%
Overall                   0.12% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    443279           350       1043724.92          71.79     100.00
    441230-    195855           350        293202.37          35.77     100.00
    194814-    109307           350        143063.02          23.15     100.00
    109235-     63899           350         84540.28          15.88     100.00
     63706-     37616           350         49509.95          10.48     100.00
     37615-     21750           350         29212.30           7.36      96.86
     21702-     11149           350         16101.81           4.52      66.00
     11062-      5371           350          7938.86           2.33      24.00
      5355-      1337           350          3313.92           1.04       2.86
      1334-    -19998           353         -1677.21          -0.33       0.00
------------------------------------------------------------------------------------
   4926351-    -19998          3503        166748.66          17.18      68.91
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           350        529653.23          46.70       86.86
      1.87-      1.60           350        228234.66          26.75       83.71
      1.60-      1.34           350        255226.99          23.35       86.00
      1.34-      1.21           350        112697.05          15.04       71.43
      1.21-      1.10           350        188022.84          21.30       81.43
      1.10-      1.02           350        121762.08          14.39       84.29
      1.02-      0.93           350         75583.57           8.32       60.57
      0.93-      0.87           350         57888.78           6.69       49.71
      0.87-      0.82           350         65717.84           5.89       49.43
      0.82-      0.71           353         33838.76           3.55       35.98
------------------------------------------------------------------------------------
      6.41-      0.71          3503        166748.66          17.18       68.91
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:50:16 2017
Sorting 3503 observations
122 unique observations with >     7.00 F2/sig(F2)
3503 observations in 7 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2      97     641
Total number of frames 641
Maximum number of 122 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
3503 observations in 7 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
Total number of frames 111
Number of detector regions 16
Observations within the detector region: min=119 (region #14), max=336 (region #7), average=218.9
1912 observations >     7.00 F2/sig(F2)
1912 observations in 7 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
Total number of frames 111
Observations within the detector region: min=60 (region #14), max=177 (region #7), average=119.5
Removing 'redundancy=1' reflections
Average redundancy: 13.3 (Out of 1912 removed 9 = 1903, unique = 143)
1903 observations in 7 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
Total number of frames 111
Observations within the detector region: min=60 (region #14), max=177 (region #7), average=118.9
143 unique data precomputed (should be 143)
143 unique data with 1903 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 13.3 (Out of 1903 removed 0 = 1903, unique = 143)
143 unique data precomputed (should be 143)
143 unique data with 1903 observations
RMS deviation of equivalent data = 0.33658
Rint = 0.18756
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.17087,  wR=   0.30012
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.17688,  wR=   0.30293,  Acormin=0.839,  Acormax=1.205, Acor_av=0.948
 F test:    Probability=0.000, F=     0.931
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.17465,  wR=   0.30046,  Acormin=0.796,  Acormax=1.249, Acor_av=0.950
 F test:    Probability=0.000, F=     0.953
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.16974,  wR=   0.28936,  Acormin=0.501,  Acormax=1.676, Acor_av=0.835
 F test:    Probability=0.544, F=     1.005
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.16785,  wR=   0.28588,  Acormin=0.459,  Acormax=1.636, Acor_av=0.826
 F test:    Probability=0.706, F=     1.026
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.17305,  wR=   0.28897,  Acormin=0.394,  Acormax=1.735, Acor_av=0.743
 F test:    Probability=0.000, F=     0.962
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.16884,  wR=   0.27883,  Acormin=0.330,  Acormax=2.184, Acor_av=0.748
 F test:    Probability=0.569, F=     1.008
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.16718,  wR=   0.27549,  Acormin=0.336,  Acormax=2.169, Acor_av=0.747
 F test:    Probability=0.708, F=     1.027
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.17442,  wR=   0.27761,  Acormin=0.286,  Acormax=2.101, Acor_av=0.688
 F test:    Probability=0.000, F=     0.939
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.21265,  wR=   0.31662,  Acormin=0.045,  Acormax=2.289, Acor_av=0.421
 F test:    Probability=0.000, F=     0.628
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.15991,  wR=   0.26397,  Acormin=0.245,  Acormax=2.384, Acor_av=0.668
 F test:    Probability=0.987, F=     1.113
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.17438,  wR=   0.26891,  Acormin=0.113,  Acormax=1.853, Acor_av=0.591
 F test:    Probability=0.000, F=     0.934
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.12821,  wR=   0.23206,  Acormin=0.091,  Acormax=0.386, Acor_av=0.188
 F test:    Probability=1.000, F=     1.721
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.12525,  wR=   0.22672,  Acormin=0.101,  Acormax=0.399, Acor_av=0.194
 F test:    Probability=1.000, F=     1.792
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.12258,  wR=   0.22208,  Acormin=0.099,  Acormax=0.504, Acor_av=0.200
 F test:    Probability=1.000, F=     1.854

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.20198
There are 111 active scales (one needs to be fixed)
Refinement control: frame scale #48 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00458
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 139 pars with 9730 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.33658
Using Levenberg-Marquardt:    0.00010
New wR=   0.22099
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18756 with corrections    0.15107
Rint for all data:        0.20198 with corrections    0.16654
8 observations identified as outliers and rejected
Cycle 2
wR=   0.19414
Using Levenberg-Marquardt:    0.00001
New wR=   0.19647
Using Levenberg-Marquardt:    0.00010
New wR=   0.19602
Using Levenberg-Marquardt:    0.00100
New wR=   0.19270
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17604 with corrections    0.14779
Rint for all data:        0.20198 with corrections    0.17077
1 observations identified as outliers and rejected
Cycle 3
wR=   0.19216
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.34878
Using Levenberg-Marquardt:    0.10000
New wR=   0.18131
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17507 with corrections    0.13267
Rint for all data:        0.20198 with corrections    0.15849
0 observations identified as outliers and rejected
Cycle 4
wR=   0.18131
Using Levenberg-Marquardt:    0.01000
New wR=   0.18072
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17507 with corrections    0.13185
Rint for all data:        0.20198 with corrections    0.15761
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18072
Using Levenberg-Marquardt:    0.00100
New wR=   0.18740
Using Levenberg-Marquardt:    0.01000
New wR=   0.17923
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17507 with corrections    0.12915
Rint for all data:        0.20198 with corrections    0.15522
0 observations identified as outliers and rejected
Final wR=   0.17923
Final frame scales: Min=  0.7883 Max=  2.1805
Final detector scales: Min=  0.8957 Max=  1.0000
Final absorption correction factors: Amin=  0.4395 Amax=  1.6689
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-27754.2832 max=4219531.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=389.8551 max=26775.1133

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/7 frame:2/111
3503 reflections read from tmp file
724 reflections are rejected (712 as outliers, 12 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     18     14     21     11     17     15      8     18    149

Initial Chi^2=   2.16061
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.92861
Current error model SIG(F2)^2 = 272.16*I_RAW +  57.50*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98826
Current error model SIG(F2)^2 = 227.50*I_RAW +  83.70*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99894
Current error model SIG(F2)^2 = 221.97*I_RAW +  86.56*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99989
Current error model SIG(F2)^2 = 221.41*I_RAW +  86.90*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99989
Final error model SIG(F2)^2 = 221.41*I_RAW +  86.90*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4219531-    422596           350        955428.86          31.56     100.00
    421525-    189818           350        281875.46          16.15     100.00
    188993-    105583           350        136192.02          10.82     100.00
    105311-     59984           350         82468.24           7.68     100.00
     59974-     35871           350         47458.14           5.51      98.86
     35714-     21686           350         28465.13           4.29      78.86
     21675-     10925           350         16028.14           3.02      41.43
     10922-      5318           350          7890.90           1.91       7.14
      5285-      1236           350          3266.16           1.08       0.57
      1235-    -27754           353         -1851.63          -0.40       0.00
------------------------------------------------------------------------------------
   4219531-    -27754          3503        155587.19           8.15      62.63
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           350        482300.25          21.00       85.71
      1.87-      1.60           350        223193.71          12.29       76.57
      1.60-      1.34           350        240358.52          10.89       80.29
      1.34-      1.21           350        106283.84           7.16       65.43
      1.21-      1.10           350        174468.58           9.97       77.43
      1.10-      1.02           350        113468.75           7.02       74.57
      1.02-      0.93           350         73344.30           4.31       53.71
      0.93-      0.87           350         53481.98           3.54       45.14
      0.87-      0.82           350         58476.65           3.23       38.86
      0.82-      0.71           353         31558.45           2.18       28.90
------------------------------------------------------------------------------------
      6.41-      0.71          3503        155587.19           8.15       62.63
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           350        482300.25          21.00       85.71
      6.41-      1.60           700        352746.98          16.65       81.14
      6.41-      1.34          1050        315284.16          14.73       80.86
      6.41-      1.21          1400        263034.08          12.84       77.00
      6.41-      1.10          1750        245320.98          12.26       77.09
      6.41-      1.02          2100        223345.61          11.39       76.67
      6.41-      0.93          2450        201916.85          10.38       73.39
      6.41-      0.87          2800        183362.49           9.52       69.86
      6.41-      0.82          3150        169486.29           8.82       66.41
      6.41-      0.71          3503        155587.19           8.15       62.63
------------------------------------------------------------------------------------
      6.41-      0.71          3503        155587.19           8.15       62.63
 
Scale applied to data: s=0.237 (maximum obs:4219531.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.155; Rsigma      0.069:  data 3503  -> merged 283
With outlier rejection...
Rint      0.136; Rsigma      0.069:  data 3456  -> merged 283
Rejected total: 47, method kkm 32, method Blessing 15

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.849), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713627, 6.424313


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.83 -    1.87       20       21    19.35    95.24      387
   1.85 -    1.44       21       21    24.05   100.00      505
   1.43 -    1.24       21       21    18.38   100.00      386
   1.23 -    1.14       21       21    18.10   100.00      380
   1.12 -    1.04       21       21    15.90   100.00      334
   1.04 -    0.96       21       21    12.76   100.00      268
   0.96 -    0.92       21       21    11.33   100.00      238
   0.92 -    0.88       21       21    11.10   100.00      233
   0.88 -    0.85       21       21    10.52   100.00      221
   0.84 -    0.80       29       29     9.79   100.00      284
 ---------------------------------------------------------------
  12.83 -    0.80      217      218    14.91    99.54     3236
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:50:17 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864343   3.867569  12.855111  90.0216  90.0044  89.9915 

    3456 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.08


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1723   1731   1694   1733   2574   2311   2325   3456


N (int>3sigma) =      0   1073   1095   1156    969   1662   1431   1437   2157


Mean intensity =    0.0   37.8   36.7   26.5   15.3   33.7   37.9   37.8   36.6


Mean int/sigma =    0.0    8.4    8.3    7.5    5.0    8.1    8.1    8.1    8.1

Lattice type: P chosen          Volume:       192.13

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.868   12.855   89.98   90.00   89.99 

Niggli form:     a.a =    14.933      b.b =    14.958      c.c =   165.254
                 b.c =     0.019      a.c =     0.004      a.b =     0.002 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.032    TETRAGONAL P-lattice R(int) = 0.136 [  3173] Vol =    192.1
Cell:    3.864   3.868  12.855   89.98   90.00   89.99    Volume:       192.13
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.032  ORTHORHOMBIC C-lattice R(int) = 0.136 [  3130] Vol =    384.3
Cell:    5.468   5.467  12.855   89.99   89.98   89.95    Volume:       384.26
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.019  ORTHORHOMBIC P-lattice R(int) = 0.134 [  3112] Vol =    192.1
Cell:    3.864   3.868  12.855   89.98   90.00   89.99    Volume:       192.13
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.134 [  2901] Vol =    192.1
Cell:    5.468   5.467  12.855   89.99   90.02   90.05    Volume:       384.26
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.134 [  2901] Vol =    192.1
Cell:    5.468   5.467  12.855   90.01   90.02   89.95    Volume:       384.26
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.132 [  2889] Vol =    192.1
Cell:    3.864   3.868  12.855   90.02   90.00   89.99    Volume:       192.13
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.132 [  2935] Vol =    192.1
Cell:    3.864  12.855   3.868   89.98   90.01   90.00    Volume:       192.13
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.004    MONOCLINIC P-lattice R(int) = 0.130 [  2886] Vol =    192.1
Cell:    3.868   3.864  12.855   90.00   90.02   89.99    Volume:       192.13
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.127 [  2510] Vol =    192.1
Cell:    3.864   3.868  12.855   89.98   90.00   89.99    Volume:       192.13
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1723   1731   1694   1733   2574   2325   2311   3456


N (int>3sigma) =      0   1073   1095   1156    969   1662   1437   1431   2157


Mean intensity =    0.0   37.8   36.7   26.5   15.3   33.7   37.8   37.9   36.6


Mean int/sigma =    0.0    8.4    8.3    7.5    5.0    8.1    8.1    8.1    8.1


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.089 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        36    58    92    27   571   529   538   370
 N I>3s   22    39     0     0   427   351   336   222
 <I>    55.2  47.8   0.1   0.1  36.8  44.5  19.2  28.9
 <I/s>   8.5  10.0   0.2   0.2  10.0  10.3   5.9   6.8


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.136     3092
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.137     3164

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864343   3.867569  12.855111  89.9784  89.9956  89.9915
ZERR    1.00   0.000530   0.000569   0.001903   0.0120   0.0115   0.0115
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3536812-  308000      480      462       28   16.5    794586.08    28.34    0.108    0.124
   298050-  116713      400      393       28   14.0    202835.98    12.87    0.155    0.182
   116306-   79599      416      404       28   14.4    104060.70     8.95    0.181    0.200
    77937-   43921      327      325       28   11.6     57266.41     6.25    0.222    0.251
    43665-   28803      370      368       28   13.1     35449.58     4.48    0.264    0.325
    28781-   16665      336      335       28   12.0     22445.45     3.51    0.267    0.307
    16465-    7702      287      287       28   10.3     12014.57     2.38    0.301    0.390
     7462-    3540      316      315       28   11.3      5685.46     1.50    0.427    0.621
     3400-     510      299      299       28   10.7      1862.15     0.55    0.807    1.605
      467-   -5287      272      268       31    8.6      -153.93    -0.02    0.982    4.712
------------------------------------------------------------------------------------------
  3536812-   -5287     3503     3456      283   12.2    154451.60     8.08    0.136    0.163
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      571      563       28            20.1    402872.02    18.31    0.112    0.137     0.033
1.67-1.28      611      600       28            21.4    177995.25     9.39    0.113    0.104     0.060
1.27-1.12      516      510       28            18.2    150985.93     8.60    0.149    0.181     0.075
1.10-1.02      442      438       28            15.6    111324.32     7.11    0.183    0.231     0.100
1.01-0.93      319      318       28            11.4     78658.93     4.45    0.220    0.242     0.130
0.93-0.88      320      314       28            11.2     48578.94     3.43    0.203    0.261     0.183
0.88-0.83      291      290       28            10.4     73723.44     3.80    0.141    0.150     0.139
0.83-0.78      247      246       28             8.8     31637.17     2.09    0.236    0.295     0.251
0.78-0.76      108      102       29             3.5     26459.31     2.08    0.209    0.192     0.303
0.76-0.71       78       75       30             2.5     30386.96     2.28    0.187    0.204     0.267
------------------------------------------------------------------------------------------------------
 inf-0.71     3503     3456      283            12.2    154451.60     8.08    0.136    0.163     0.069
 inf-0.80     3274     3236      217            14.9    163119.17     8.48    0.135    0.161     0.067
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      563       29       28   96.6     20.1    402872.02    84.43    0.112    0.008
1.67-1.28      600       28       28  100.0     21.4    177995.25    42.00    0.113    0.015
1.27-1.12      510       28       28  100.0     18.2    150985.93    35.41    0.149    0.021
1.10-1.02      438       28       28  100.0     15.6    111324.32    27.68    0.183    0.028
1.01-0.93      318       28       28  100.0     11.4     78658.93    14.82    0.220    0.038
0.93-0.88      314       28       28  100.0     11.2     48578.94    11.51    0.203    0.059
0.88-0.83      290       28       28  100.0     10.4     73723.44    11.69    0.141    0.040
0.83-0.78      246       28       28  100.0      8.8     31637.17     6.23    0.236    0.095
0.78-0.76      102       29       29  100.0      3.5     26459.31     3.93    0.209    0.160
0.76-0.71       75       52       30   57.7      2.5     30386.96     4.02    0.187    0.161
--------------------------------------------------------------------------------------------
 inf-0.71     3456      306      283   92.5     12.2    154451.60    33.82    0.136    0.028
 inf-0.80     3236      218      217   99.5     14.9    163119.17    35.82    0.135    0.021
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095197    0.057563   -0.043871   (  0.000022    0.000023    0.000009 )
      -0.067691   -0.138826   -0.029777   (  0.000026    0.000027    0.000010 )
      -0.141584    0.105111   -0.015267   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033691   -0.000005    0.000001   (  0.000008    0.000006    0.000002 )
      -0.000005    0.033634    0.000004   (  0.000006    0.000009    0.000002 )
       0.000001    0.000004    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095197    0.057563   -0.043871   (  0.000022    0.000023    0.000009 )
      -0.067691   -0.138826   -0.029777   (  0.000026    0.000027    0.000010 )
      -0.141584    0.105111   -0.015267   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033651    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033651    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8643(5)  3.8676(6) 12.8551(19)       
      90.022(12) 90.004(12) 89.991(12)  
      V = 192.13(5) 
    unit cell:
       3.8669(2)  3.8669(2) 12.8486(18)       
      90.0       90.0       90.0        
      V = 192.13(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 36.000,100 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1970.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1666.5020 max=410529.1710
PROFFIT INFO: background sum: min=-1048.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-19998.0254 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      484    1216    1756    2178    2482    3406    4656    5892    6652    6952    7006
Percent      6.9    17.4    25.1    31.1    35.4    48.6    66.5    84.1    94.9    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3500     99.89 (completely separated)
 10- 20            4      0.11
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3504    100.00%
Overall                   0.12% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    443279           350       1043724.92          71.79     100.00
    441230-    195855           350        293202.37          35.77     100.00
    194814-    109307           350        143063.02          23.15     100.00
    109235-     63899           350         84540.28          15.88     100.00
     63706-     37616           350         49509.95          10.48     100.00
     37615-     21750           350         29212.30           7.36      96.86
     21702-     11149           350         16101.81           4.52      66.00
     11062-      5371           350          7938.86           2.33      24.00
      5355-      1337           350          3313.92           1.04       2.86
      1334-    -19998           353         -1677.21          -0.33       0.00
------------------------------------------------------------------------------------
   4926351-    -19998          3503        166748.66          17.18      68.91
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           350        529653.23          46.70       86.86
      1.87-      1.60           350        228234.66          26.75       83.71
      1.60-      1.34           350        255226.99          23.35       86.00
      1.34-      1.21           350        112697.05          15.04       71.43
      1.21-      1.10           350        188022.84          21.30       81.43
      1.10-      1.02           350        121762.08          14.39       84.29
      1.02-      0.93           350         75583.57           8.32       60.57
      0.93-      0.87           350         57888.78           6.69       49.71
      0.87-      0.82           350         65717.84           5.89       49.43
      0.82-      0.71           353         33838.76           3.55       35.98
------------------------------------------------------------------------------------
      6.41-      0.71          3503        166748.66          17.18       68.91
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:50:17 2017
Sorting 3503 observations
91 unique observations with >     7.00 F2/sig(F2)
3503 observations in 7 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2      97     641
Total number of frames 641
Maximum number of 91 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
3503 observations in 7 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       8      50
    5       0       8      59
    6       0      12      72
    7       0      12      85
Total number of frames 85
Number of detector regions 16
Observations within the detector region: min=119 (region #14), max=336 (region #7), average=218.9
1912 observations >     7.00 F2/sig(F2)
1912 observations in 7 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
Total number of frames 83
Observations within the detector region: min=60 (region #14), max=177 (region #7), average=119.5
Removing 'redundancy=1' reflections
Average redundancy: 17.6 (Out of 1912 removed 7 = 1905, unique = 108)
1905 observations in 7 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
Total number of frames 83
Observations within the detector region: min=60 (region #14), max=177 (region #7), average=119.1
108 unique data precomputed (should be 108)
108 unique data with 1905 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 17.6 (Out of 1905 removed 0 = 1905, unique = 108)
108 unique data precomputed (should be 108)
108 unique data with 1905 observations
RMS deviation of equivalent data = 0.34321
Rint = 0.18839
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.17174,  wR=   0.30152
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.17728,  wR=   0.30437,  Acormin=0.843,  Acormax=1.205, Acor_av=0.950
 F test:    Probability=0.000, F=     0.936
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.17554,  wR=   0.30197,  Acormin=0.800,  Acormax=1.244, Acor_av=0.951
 F test:    Probability=0.000, F=     0.953
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.17184,  wR=   0.29192,  Acormin=0.498,  Acormax=1.665, Acor_av=0.838
 F test:    Probability=0.000, F=     0.991
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.16974,  wR=   0.28841,  Acormin=0.454,  Acormax=1.628, Acor_av=0.827
 F test:    Probability=0.615, F=     1.014
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.17611,  wR=   0.29217,  Acormin=0.384,  Acormax=1.750, Acor_av=0.740
 F test:    Probability=0.000, F=     0.938
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.17071,  wR=   0.28159,  Acormin=0.340,  Acormax=2.193, Acor_av=0.749
 F test:    Probability=0.000, F=     0.997
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.16847,  wR=   0.27806,  Acormin=0.352,  Acormax=2.177, Acor_av=0.747
 F test:    Probability=0.675, F=     1.022
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.17680,  wR=   0.28087,  Acormin=0.277,  Acormax=2.114, Acor_av=0.685
 F test:    Probability=0.000, F=     0.924
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.21537,  wR=   0.32078,  Acormin=0.038,  Acormax=2.297, Acor_av=0.416
 F test:    Probability=0.000, F=     0.619
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.16167,  wR=   0.26580,  Acormin=0.232,  Acormax=2.378, Acor_av=0.666
 F test:    Probability=0.978, F=     1.101
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.17749,  wR=   0.27122,  Acormin=0.105,  Acormax=1.843, Acor_av=0.588
 F test:    Probability=0.000, F=     0.912
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.12925,  wR=   0.23311,  Acormin=0.088,  Acormax=0.375, Acor_av=0.182
 F test:    Probability=1.000, F=     1.712
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.12595,  wR=   0.22771,  Acormin=0.099,  Acormax=0.399, Acor_av=0.188
 F test:    Probability=1.000, F=     1.792
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.12307,  wR=   0.22323,  Acormin=0.097,  Acormax=0.497, Acor_av=0.193
 F test:    Probability=1.000, F=     1.860

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.20319
There are 83 active scales (one needs to be fixed)
Refinement control: frame scale #34 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00458
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 111 pars with 6216 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.34321
Using Levenberg-Marquardt:    0.00010
New wR=   0.24014
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18839 with corrections    0.16017
Rint for all data:        0.20319 with corrections    0.17584
8 observations identified as outliers and rejected
Cycle 2
wR=   0.21064
Using Levenberg-Marquardt:    0.00001
New wR=   0.19999
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17694 with corrections    0.14065
Rint for all data:        0.20319 with corrections    0.16526
4 observations identified as outliers and rejected
Cycle 3
wR=   0.19147
Using Levenberg-Marquardt:    0.00000
New wR=   0.18574
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17301 with corrections    0.13200
Rint for all data:        0.20319 with corrections    0.15995
1 observations identified as outliers and rejected
Cycle 4
wR=   0.18418
Using Levenberg-Marquardt:    0.00000
New wR=   0.18353
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17285 with corrections    0.13299
Rint for all data:        0.20319 with corrections    0.16034
1 observations identified as outliers and rejected
Cycle 5
wR=   0.18311
Using Levenberg-Marquardt:    0.00000
New wR=   0.18184
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17179 with corrections    0.13115
Rint for all data:        0.20319 with corrections    0.15929
0 observations identified as outliers and rejected
Final wR=   0.18184
Final frame scales: Min=  0.7091 Max=  1.7671
Final detector scales: Min=  0.8867 Max=  1.0000
Final absorption correction factors: Amin=  0.4464 Amax=  1.6222
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-22934.3809 max=4336683.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=398.6760 max=25771.8984

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/7 frame:2/111
3503 reflections read from tmp file
740 reflections are rejected (731 as outliers, 9 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      5      7     11     13     13     11      6     11    120

Initial Chi^2=   2.07326
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.97694
Current error model SIG(F2)^2 = 255.80*I_RAW +  61.97*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99321
Current error model SIG(F2)^2 = 234.60*I_RAW +  79.39*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99896
Current error model SIG(F2)^2 = 230.31*I_RAW +  82.41*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99983
Current error model SIG(F2)^2 = 229.60*I_RAW +  82.94*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99983
Final error model SIG(F2)^2 = 229.60*I_RAW +  82.94*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4336684-    425506           350        965092.31          31.04     100.00
    424812-    190426           350        283268.10          15.75     100.00
    189962-    106415           350        137414.85          10.72     100.00
    106174-     60112           350         83184.28           7.62     100.00
     60091-     36201           350         47481.01           5.37      99.14
     36195-     21706           350         28540.02           4.24      77.43
     21670-     11045           350         16065.42           2.97      39.14
     11040-      5296           350          7935.09           1.91       7.43
      5278-      1266           350          3296.84           1.08       0.57
      1265-    -22934           353         -1790.17          -0.40       0.00
------------------------------------------------------------------------------------
   4336684-    -22934          3503        156912.74           8.02      62.32
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           350        490143.80          20.64       85.71
      1.87-      1.60           350        225857.20          12.08       76.57
      1.60-      1.34           350        240348.78          10.71       79.71
      1.34-      1.21           350        106097.57           7.05       65.14
      1.21-      1.10           350        175746.44           9.80       77.43
      1.10-      1.02           350        114593.11           6.91       74.29
      1.02-      0.93           350         73460.71           4.25       52.86
      0.93-      0.87           350         53657.37           3.49       44.57
      0.87-      0.82           350         58289.52           3.19       38.86
      0.82-      0.71           353         32003.59           2.15       28.33
------------------------------------------------------------------------------------
      6.41-      0.71          3503        156912.74           8.02       62.32
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           350        490143.80          20.64       85.71
      6.41-      1.60           700        358000.50          16.36       81.14
      6.41-      1.34          1050        318783.26          14.48       80.67
      6.41-      1.21          1400        265611.84          12.62       76.79
      6.41-      1.10          1750        247638.76          12.06       76.91
      6.41-      1.02          2100        225464.48          11.20       76.48
      6.41-      0.93          2450        203749.66          10.21       73.10
      6.41-      0.87          2800        184988.12           9.37       69.54
      6.41-      0.82          3150        170910.50           8.68       66.13
      6.41-      0.71          3503        156912.74           8.02       62.32
------------------------------------------------------------------------------------
      6.41-      0.71          3503        156912.74           8.02       62.32
 
Scale applied to data: s=0.231 (maximum obs:4336683.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.159; Rsigma      0.070:  data 3503  -> merged 207
With outlier rejection...
Rint      0.142; Rsigma      0.070:  data 3476  -> merged 207
Rejected total: 27, method kkm 10, method Blessing 17

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.849), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713627, 6.424319


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.83 -    2.14       15       16    18.47    93.75      277
   2.08 -    1.60       16       16    28.69   100.00      459
   1.54 -    1.29       16       16    25.50   100.00      408
   1.28 -    1.18       16       16    25.31   100.00      405
   1.17 -    1.07       16       16    20.56   100.00      329
   1.06 -    0.97       16       16    21.75   100.00      348
   0.97 -    0.93       16       16    16.44   100.00      263
   0.93 -    0.88       16       16    14.56   100.00      233
   0.88 -    0.84       16       16    16.38   100.00      262
   0.84 -    0.80       19       19    14.00   100.00      266
 ---------------------------------------------------------------
  12.83 -    0.80      162      163    20.06    99.39     3250
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:50:17 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864343   3.867569  12.855111  90.0216  90.0044  89.9915 

    3456 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.08


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1723   1731   1694   1733   2574   2311   2325   3456


N (int>3sigma) =      0   1073   1095   1156    969   1662   1431   1437   2157


Mean intensity =    0.0   37.8   36.7   26.5   15.3   33.7   37.9   37.8   36.6


Mean int/sigma =    0.0    8.4    8.3    7.5    5.0    8.1    8.1    8.1    8.1

Lattice type: P chosen          Volume:       192.13

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.868   12.855   89.98   90.00   89.99 

Niggli form:     a.a =    14.933      b.b =    14.958      c.c =   165.254
                 b.c =     0.019      a.c =     0.004      a.b =     0.002 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.032    TETRAGONAL P-lattice R(int) = 0.136 [  3173] Vol =    192.1
Cell:    3.864   3.868  12.855   89.98   90.00   89.99    Volume:       192.13
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.032  ORTHORHOMBIC C-lattice R(int) = 0.136 [  3130] Vol =    384.3
Cell:    5.468   5.467  12.855   89.99   89.98   89.95    Volume:       384.26
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.019  ORTHORHOMBIC P-lattice R(int) = 0.134 [  3112] Vol =    192.1
Cell:    3.864   3.868  12.855   89.98   90.00   89.99    Volume:       192.13
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.134 [  2901] Vol =    192.1
Cell:    5.468   5.467  12.855   89.99   90.02   90.05    Volume:       384.26
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.134 [  2901] Vol =    192.1
Cell:    5.468   5.467  12.855   90.01   90.02   89.95    Volume:       384.26
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.132 [  2889] Vol =    192.1
Cell:    3.864   3.868  12.855   90.02   90.00   89.99    Volume:       192.13
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.132 [  2935] Vol =    192.1
Cell:    3.864  12.855   3.868   89.98   90.01   90.00    Volume:       192.13
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.004    MONOCLINIC P-lattice R(int) = 0.130 [  2886] Vol =    192.1
Cell:    3.868   3.864  12.855   90.00   90.02   89.99    Volume:       192.13
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.127 [  2510] Vol =    192.1
Cell:    3.864   3.868  12.855   89.98   90.00   89.99    Volume:       192.13
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1723   1731   1694   1733   2574   2325   2311   3456


N (int>3sigma) =      0   1073   1095   1156    969   1662   1437   1431   2157


Mean intensity =    0.0   37.8   36.7   26.5   15.3   33.7   37.8   37.9   36.6


Mean int/sigma =    0.0    8.4    8.3    7.5    5.0    8.1    8.1    8.1    8.1


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.089 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        36    58    92    27   571   529   538   370
 N I>3s   22    39     0     0   427   351   336   222
 <I>    55.2  47.8   0.1   0.1  36.8  44.5  19.2  28.9
 <I/s>   8.5  10.0   0.2   0.2  10.0  10.3   5.9   6.8


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.136     3092
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.137     3164

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864343   3.867569  12.855111  89.9784  89.9956  89.9915
ZERR    1.00   0.000530   0.000569   0.001903   0.0120   0.0115   0.0115
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3623462-  298085      509      492       25   19.7    775710.35    27.11    0.113    0.134
   275586-  112896      486      481       25   19.2    177379.95    11.79    0.165    0.206
   112810-   56023      481      477       25   19.1     86133.87     7.93    0.215    0.278
    55509-   29574      481      481       25   19.2     40874.93     4.68    0.258    0.313
    28993-   15452      436      435       25   17.4     21905.60     3.49    0.273    0.337
    14831-    6389      311      311       25   12.4      9935.10     1.93    0.333    0.479
     6377-    1884      398      398       25   15.9      3971.42     1.11    0.562    0.864
     1835-   -3415      401      401       32   12.5       338.65     0.13    0.949    4.027
------------------------------------------------------------------------------------------
  3623462-   -3415     3503     3476      207   16.8    155941.06     7.95    0.142    0.174
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      544      541       25            21.6    382204.15    17.49    0.108    0.131     0.033
1.69-1.27      658      648       25            25.9    206620.44     9.89    0.131    0.136     0.056
1.26-1.07      614      609       25            24.4    144780.09     8.35    0.165    0.213     0.080
1.07-0.96      508      505       25            20.2    109900.74     6.24    0.190    0.236     0.104
0.96-0.89      391      388       25            15.5     56768.00     3.72    0.230    0.297     0.169
0.89-0.83      386      386       25            15.4     61148.57     3.26    0.160    0.187     0.156
0.82-0.77      262      262       25            10.5     26701.24     1.87    0.268    0.314     0.286
0.77-0.71      140      137       32             4.3     37172.48     2.54    0.246    0.268     0.245
------------------------------------------------------------------------------------------------------
 inf-0.71     3503     3476      207            16.8    155941.06     7.95    0.142    0.174     0.070
 inf-0.80     3274     3250      162            20.1    164745.74     8.35    0.140    0.169     0.067
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      541       26       25   96.2     21.6    382204.15    83.67    0.108    0.007
1.69-1.27      648       25       25  100.0     25.9    206620.44    53.23    0.131    0.013
1.26-1.07      609       25       25  100.0     24.4    144780.09    42.59    0.165    0.020
1.07-0.96      505       25       25  100.0     20.2    109900.74    29.69    0.190    0.026
0.96-0.89      388       25       25  100.0     15.5     56768.00    15.83    0.230    0.049
0.89-0.83      386       25       25  100.0     15.4     61148.57    12.68    0.160    0.040
0.82-0.77      262       25       25  100.0     10.5     26701.24     6.34    0.268    0.099
0.77-0.71      137       44       32   72.7      4.3     37172.48     6.04    0.246    0.115
--------------------------------------------------------------------------------------------
 inf-0.71     3476      220      207   94.1     16.8    155941.06    38.61    0.142    0.022
 inf-0.80     3250      163      162   99.4     20.1    164745.74    40.89    0.140    0.018
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:50:39 2017)
ID: 2156; threads 26; handles 891; mem 413168.00 (811488.00)kB; time: 2d 22h 15m 22s

MEMORY INFO: Memory PF:980.0, Ph:993.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:405.4,peak PF: 507.8, WS: 227.1, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:50:39 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000024    0.000009 )
      3.86872 (    0.00053 )     3.86925 (    0.00057 )    12.88557 (    0.00191 )
     89.93104 (    0.01204 )    89.70881 (    0.01152 )    89.99474 (    0.01155 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
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DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:50:40 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033691   -0.000005    0.000001   (  0.000008    0.000006    0.000002 )
      -0.000005    0.033634    0.000004   (  0.000006    0.000009    0.000002 )
       0.000001    0.000004    0.003044   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.8856(19)       
      89.931(12) 89.709(12) 89.995(12)  
      V = 192.88(5) 
    unit cell:
       3.8669(2)  3.8669(2) 12.8486(18)       
      90.0       90.0       90.0        
      V = 192.13(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=79, end=103,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_79.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_79.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_79.rpb
PROFFITPEAK info: 366 peaks in the peak location table
UB fit with 112 obs out of 136 (total:136,skipped:0) (82.35%)
   UB - matrix:
       0.095912    0.057231   -0.043823   (  0.000172    0.000232    0.000059 )
      -0.066985   -0.138258   -0.029814   (  0.000179    0.000242    0.000062 )
      -0.141128    0.105240   -0.015177   (  0.000145    0.000196    0.000050 )
   M - matrix:
       0.033603   -0.000102   -0.000064   (  0.000058    0.000050    0.000014 )
      -0.000102    0.033466    0.000017   (  0.000050    0.000083    0.000017 )
      -0.000064    0.000017    0.003040   (  0.000014    0.000017    0.000007 )
    unit cell:
       3.869(4)  3.877(4) 12.865(14)       
      90.09(9)  89.64(8)  89.83(8)   
      V = 193.0(4) 
UB fit with 112 obs out of 136 (total:136,skipped:0) (82.35%)
   UB - matrix:
       0.095912    0.057231   -0.043823   (  0.000172    0.000232    0.000059 )
      -0.066985   -0.138258   -0.029814   (  0.000179    0.000242    0.000062 )
      -0.141128    0.105240   -0.015177   (  0.000145    0.000196    0.000050 )
   M - matrix:
       0.033603   -0.000102   -0.000064   (  0.000058    0.000050    0.000014 )
      -0.000102    0.033466    0.000017   (  0.000050    0.000083    0.000017 )
      -0.000064    0.000017    0.003040   (  0.000014    0.000017    0.000007 )
    unit cell:
       3.869(4)  3.877(4) 12.865(14)       
      90.09(9)  89.64(8)  89.83(8)   
      V = 193.0(4) 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
   UB - matrix:
       0.095620    0.057659   -0.043855   (  0.000164    0.000242    0.000063 )
      -0.067341   -0.138075   -0.029848   (  0.000155    0.000229    0.000060 )
      -0.141057    0.105268   -0.015090   (  0.000121    0.000179    0.000047 )
   M - matrix:
       0.033575   -0.000037   -0.000055   (  0.000051    0.000046    0.000013 )
      -0.000037    0.033471    0.000004   (  0.000046    0.000079    0.000016 )
      -0.000055    0.000004    0.003042   (  0.000013    0.000016    0.000007 )
UB fit with 127 obs out of 136 (total:136,skipped:0) (93.38%)
    unit cell:
       3.871(4)  3.877(4) 12.861(14)       
      90.02(9)  89.69(8)  89.94(8)   
      V = 193.0(3) 
UB fit with 127 obs out of 136 (total:136,skipped:0) (93.38%)
   UB - matrix:
       0.095620    0.057659   -0.043855   (  0.000164    0.000242    0.000063 )
      -0.067341   -0.138075   -0.029848   (  0.000155    0.000229    0.000060 )
      -0.141057    0.105268   -0.015090   (  0.000121    0.000179    0.000047 )
   M - matrix:
       0.033575   -0.000037   -0.000055   (  0.000051    0.000046    0.000013 )
      -0.000037    0.033471    0.000004   (  0.000046    0.000079    0.000016 )
      -0.000055    0.000004    0.003042   (  0.000013    0.000016    0.000007 )
    unit cell:
       3.871(4)  3.877(4) 12.861(14)       
      90.02(9)  89.69(8)  89.94(8)   
      V = 193.0(3) 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
136 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 709 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095620    0.057659   -0.043855   (  0.000164    0.000242    0.000063 )
      -0.067341   -0.138075   -0.029848   (  0.000155    0.000229    0.000060 )
      -0.141057    0.105268   -0.015090   (  0.000121    0.000179    0.000047 )
   M - matrix:
       0.033575   -0.000037   -0.000055   (  0.000051    0.000046    0.000013 )
      -0.000037    0.033471    0.000004   (  0.000046    0.000079    0.000016 )
      -0.000055    0.000004    0.003042   (  0.000013    0.000016    0.000007 )
UB fit with 127 obs out of 136 (total:136,skipped:0) (93.38%)
    unit cell:
       3.871(4)  3.877(4) 12.861(14)       
      90.02(9)  89.69(8)  89.94(8)   
      V = 193.0(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095620    0.057659   -0.043855   (  0.000164    0.000242    0.000063 )
      -0.067341   -0.138075   -0.029848   (  0.000155    0.000229    0.000060 )
      -0.141057    0.105268   -0.015090   (  0.000121    0.000179    0.000047 )
   M - matrix:
       0.033575   -0.000037   -0.000055   (  0.000051    0.000046    0.000013 )
      -0.000037    0.033471    0.000004   (  0.000046    0.000079    0.000016 )
      -0.000055    0.000004    0.003042   (  0.000013    0.000016    0.000007 )
UB fit with 127 obs out of 136 (total:136,skipped:0) (93.38%)
    unit cell:
       3.871(4)  3.877(4) 12.861(14)       
      90.02(9)  89.69(8)  89.94(8)   
      V = 193.0(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=79, end=103,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_79.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_79.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_79.rpb
69 of 239 peaks identified as outliers and rejected
170 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
170 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7.tabbin file
170 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.301 ( 0.442)   |    0.723 ( 0.074)   |    2.881 ( 0.593)   |
  2.47- 1.87  |        17    |    1.846 ( 0.509)   |    0.772 ( 0.084)   |    3.219 ( 0.929)   |
  1.87- 1.69  |        17    |    1.888 ( 0.499)   |    0.806 ( 0.116)   |    2.742 ( 0.861)   |
  1.68- 1.60  |        17    |    2.240 ( 0.469)   |    0.785 ( 0.115)   |    3.361 ( 0.556)   |
  1.60- 1.42  |        17    |    2.170 ( 0.572)   |    0.739 ( 0.149)   |    2.733 ( 1.168)   |
  1.42- 1.26  |        17    |    2.370 ( 0.674)   |    0.836 ( 0.123)   |    3.074 ( 1.120)   |
  1.24- 1.18  |        17    |    2.193 ( 0.614)   |    0.748 ( 0.162)   |    2.314 ( 1.122)   |
  1.17- 1.07  |        17    |    2.416 ( 0.563)   |    0.745 ( 0.100)   |    2.819 ( 0.776)   |
  1.06- 0.91  |        17    |    2.078 ( 0.661)   |    0.767 ( 0.115)   |    3.052 ( 1.007)   |
  0.91- 0.76  |        17    |    2.129 ( 0.493)   |    0.727 ( 0.089)   |    2.076 ( 1.062)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       170    |    2.063 ( 0.634)   |    0.765 ( 0.121)   |    2.827 ( 1.014)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
UB fit with 170 obs out of 170 (total:170,skipped:0) (100.00%)
   UB - matrix:
       0.095117    0.057281   -0.043992   (  0.000055    0.000070    0.000019 )
      -0.067919   -0.137975   -0.029827   (  0.000063    0.000080    0.000022 )
      -0.141199    0.104994   -0.015225   (  0.000064    0.000081    0.000022 )
   M - matrix:
       0.033597   -0.000005   -0.000009   (  0.000023    0.000018    0.000005 )
      -0.000005    0.033342   -0.000003   (  0.000018    0.000029    0.000006 )
      -0.000009   -0.000003    0.003057   (  0.000005    0.000006    0.000002 )
    unit cell:
       3.8697(15)  3.8845(15) 12.829(5)       
      89.98(3)    89.95(3)    89.99(3)  
      V = 192.85(13) 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
   No constraint
   UB - matrix:
       0.095050    0.057300   -0.043984   (  0.000052    0.000066    0.000018 )
      -0.068002   -0.137937   -0.029830   (  0.000062    0.000079    0.000021 )
      -0.141254    0.104944   -0.015211   (  0.000064    0.000081    0.000022 )
   M - matrix:
       0.033611    0.000003   -0.000004   (  0.000022    0.000018    0.000005 )
       0.000003    0.033323   -0.000002   (  0.000018    0.000029    0.000005 )
      -0.000004   -0.000002    0.003056   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.095050    0.057300   -0.043984   (  0.000052    0.000066    0.000018 )
      -0.068002   -0.137937   -0.029830   (  0.000062    0.000079    0.000021 )
      -0.141254    0.104944   -0.015211   (  0.000064    0.000081    0.000022 )
   M - matrix:
       0.033568    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033568    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003046   (  0.000000    0.000000    0.000001 )
UB fit with 169 obs out of 170 (total:170,skipped:0) (99.41%)
    unit cell:
       3.8689(14)  3.8856(15) 12.831(4)       
      89.99(3)    89.98(3)    90.00(3)  
      V = 192.89(12) 
    unit cell:
       3.8731(4)  3.8731(4) 12.859(2)       
      90.0       90.0       90.0      
      V = 192.89(5) 

*** 3D peak analysis started - run 7 (2nd cycle) ***
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 709 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095050    0.057300   -0.043984   (  0.000052    0.000066    0.000018 )
      -0.068002   -0.137937   -0.029830   (  0.000062    0.000079    0.000021 )
      -0.141254    0.104944   -0.015211   (  0.000064    0.000081    0.000022 )
   M - matrix:
       0.033611    0.000003   -0.000004   (  0.000022    0.000018    0.000005 )
       0.000003    0.033323   -0.000002   (  0.000018    0.000029    0.000005 )
      -0.000004   -0.000002    0.003056   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.095050    0.057300   -0.043984   (  0.000052    0.000066    0.000018 )
      -0.068002   -0.137937   -0.029830   (  0.000062    0.000079    0.000021 )
      -0.141254    0.104944   -0.015211   (  0.000064    0.000081    0.000022 )
   M - matrix:
       0.033568    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033568    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003046   (  0.000000    0.000000    0.000001 )
UB fit with 169 obs out of 170 (total:170,skipped:0) (99.41%)
    unit cell:
       3.8689(14)  3.8856(15) 12.831(4)       
      89.99(3)    89.98(3)    90.00(3)  
      V = 192.89(12) 
    unit cell:
       3.8731(4)  3.8731(4) 12.859(2)       
      90.0       90.0       90.0      
      V = 192.89(5) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095050    0.057300   -0.043984   (  0.000052    0.000066    0.000018 )
      -0.068002   -0.137937   -0.029830   (  0.000062    0.000079    0.000021 )
      -0.141254    0.104944   -0.015211   (  0.000064    0.000081    0.000022 )
   M - matrix:
       0.033611    0.000003   -0.000004   (  0.000022    0.000018    0.000005 )
       0.000003    0.033323   -0.000002   (  0.000018    0.000029    0.000005 )
      -0.000004   -0.000002    0.003056   (  0.000005    0.000005    0.000002 )
   Constraint
   UB - matrix:
       0.095050    0.057300   -0.043984   (  0.000052    0.000066    0.000018 )
      -0.068002   -0.137937   -0.029830   (  0.000062    0.000079    0.000021 )
      -0.141254    0.104944   -0.015211   (  0.000064    0.000081    0.000022 )
   M - matrix:
       0.033568    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033568    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003046   (  0.000000    0.000000    0.000001 )
UB fit with 169 obs out of 170 (total:170,skipped:0) (99.41%)
    unit cell:
       3.8689(14)  3.8856(15) 12.831(4)       
      89.99(3)    89.98(3)    90.00(3)  
      V = 192.89(12) 
    unit cell:
       3.8731(4)  3.8731(4) 12.859(2)       
      90.0       90.0       90.0      
      V = 192.89(5) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=79, end=103,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_79.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_79.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_79.rpb
75 of 240 peaks identified as outliers and rejected
165 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
165 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7.tabbin file
165 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.8  |       115    |    1.358 ( 0.513)   |    0.819 ( 0.093)   |    3.435 ( 0.863)   |
 12.8-18.1  |       115    |    1.586 ( 0.658)   |    0.819 ( 0.095)   |    3.290 ( 1.020)   |
 18.2-22.9  |       115    |    1.452 ( 0.638)   |    0.783 ( 0.108)   |    3.044 ( 0.941)   |
 23.0-25.8  |       115    |    1.512 ( 0.609)   |    0.736 ( 0.107)   |    3.086 ( 1.015)   |
 25.8-28.7  |       115    |    1.519 ( 0.610)   |    0.708 ( 0.102)   |    2.989 ( 1.097)   |
 28.7-32.1  |       115    |    1.512 ( 0.562)   |    0.687 ( 0.105)   |    2.885 ( 0.982)   |
 32.1-34.7  |       115    |    1.532 ( 0.706)   |    0.665 ( 0.116)   |    2.934 ( 1.093)   |
 34.8-37.6  |       115    |    1.531 ( 0.576)   |    0.657 ( 0.117)   |    2.715 ( 1.095)   |
 37.6-41.6  |       115    |    1.631 ( 0.666)   |    0.633 ( 0.116)   |    2.780 ( 1.176)   |
 41.6-49.7  |       114    |    1.490 ( 0.609)   |    0.573 ( 0.111)   |    2.584 ( 0.932)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1149    |    1.512 ( 0.621)   |    0.708 ( 0.132)   |    2.975 ( 1.054)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0027 b=0.92
 e2 dimension: a=-0.0113 b=1.36
 e3 dimension: a=-0.0055 b=1.22

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3541 lp-corr:      3906
Maximum peak integral for reflections I/sig<=    100 - raw:    418110 lp-corr:    124856
Maximum peak integral for reflections I/sig<=  10000 - raw:   1785814 lp-corr:    425605
PROFFITPEAK - Finished at Mon May 08 20:50:57 2017
PROFFITMAIN - Started at Mon May 08 20:50:57 2017
OTKP changes: 1145 2 7 5 
OTKP changes: 1145 2 7 5 
OTKP changes: 1145 2 7 5 
   No constraint
   UB - matrix:
       0.095116    0.057486   -0.043824   (  0.000022    0.000023    0.000009 )
      -0.067595   -0.138620   -0.029744   (  0.000024    0.000024    0.000009 )
      -0.141416    0.105013   -0.015262   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033615   -0.000013    0.000000   (  0.000008    0.000006    0.000002 )
      -0.000013    0.033548    0.000001   (  0.000006    0.000009    0.000002 )
       0.000000    0.000001    0.003038   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095116    0.057486   -0.043824   (  0.000022    0.000023    0.000009 )
      -0.067595   -0.138620   -0.029744   (  0.000024    0.000024    0.000009 )
      -0.141416    0.105013   -0.015262   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033579    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033579    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000001 )
UB fit with 1145 obs out of 1149 (total:1149,skipped:0) (99.65%)
    unit cell:
       3.8687(5)  3.8726(5) 12.8684(18)       
      90.007(11) 90.003(11) 89.979(11)  
      V = 192.79(5) 
    unit cell:
       3.87109(14)  3.87109(14) 12.8653(11)       
      90.0         90.0         90.0        
      V = 192.791(19) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed

*** 3D integration started - run 7 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
UB fit with 135 obs out of 165 (total:165,skipped:0) (81.82%)
   UB - matrix:
       0.095138    0.057096   -0.044030   (  0.000065    0.000070    0.000018 )
      -0.067817   -0.137986   -0.029809   (  0.000088    0.000095    0.000024 )
      -0.141104    0.104807   -0.015276   (  0.000099    0.000107    0.000027 )
   M - matrix:
       0.033561    0.000001   -0.000012   (  0.000033    0.000024    0.000006 )
       0.000001    0.033284   -0.000002   (  0.000024    0.000035    0.000006 )
      -0.000012   -0.000002    0.003061   (  0.000006    0.000006    0.000002 )
    unit cell:
       3.8718(19)  3.8878(19) 12.821(5)       
      89.99(4)    89.93(4)    90.00(4)  
      V = 193.00(16) 
OTKP changes: 164 1 1 1 
OTKP changes: 164 1 1 1 
OTKP changes: 164 1 1 1 
   No constraint
   UB - matrix:
       0.094928    0.057271   -0.044014   (  0.000054    0.000068    0.000018 )
      -0.068132   -0.137923   -0.029830   (  0.000066    0.000084    0.000022 )
      -0.141270    0.104868   -0.015227   (  0.000069    0.000087    0.000023 )
   M - matrix:
       0.033611    0.000019    0.000005   (  0.000024    0.000019    0.000005 )
       0.000019    0.033300   -0.000003   (  0.000019    0.000031    0.000006 )
       0.000005   -0.000003    0.003059   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094928    0.057271   -0.044014   (  0.000054    0.000068    0.000018 )
      -0.068132   -0.137923   -0.029830   (  0.000066    0.000084    0.000022 )
      -0.141270    0.104868   -0.015227   (  0.000069    0.000087    0.000023 )
   M - matrix:
       0.033569    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033569    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000001 )
UB fit with 163 obs out of 165 (total:165,skipped:0) (98.79%)
    unit cell:
       3.8689(15)  3.8869(16) 12.825(5)       
      89.98(3)    90.03(3)    90.03(3)  
      V = 192.86(13) 
    unit cell:
       3.8732(4)  3.8732(4) 12.856(2)       
      90.0       90.0       90.0      
      V = 192.86(4) 
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
HKL list info: 754 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094928    0.057271   -0.044014   (  0.000054    0.000068    0.000018 )
      -0.068132   -0.137923   -0.029830   (  0.000066    0.000084    0.000022 )
      -0.141270    0.104868   -0.015227   (  0.000069    0.000087    0.000023 )
   M - matrix:
       0.033611    0.000019    0.000005   (  0.000024    0.000019    0.000005 )
       0.000019    0.033300   -0.000003   (  0.000019    0.000031    0.000006 )
       0.000005   -0.000003    0.003059   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094928    0.057271   -0.044014   (  0.000054    0.000068    0.000018 )
      -0.068132   -0.137923   -0.029830   (  0.000066    0.000084    0.000022 )
      -0.141270    0.104868   -0.015227   (  0.000069    0.000087    0.000023 )
   M - matrix:
       0.033569    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033569    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000001 )
UB fit with 163 obs out of 165 (total:165,skipped:0) (98.79%)
    unit cell:
       3.8689(15)  3.8869(16) 12.825(5)       
      89.98(3)    90.03(3)    90.03(3)  
      V = 192.86(13) 
    unit cell:
       3.8732(4)  3.8732(4) 12.856(2)       
      90.0       90.0       90.0      
      V = 192.86(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094928    0.057271   -0.044014   (  0.000054    0.000068    0.000018 )
      -0.068132   -0.137923   -0.029830   (  0.000066    0.000084    0.000022 )
      -0.141270    0.104868   -0.015227   (  0.000069    0.000087    0.000023 )
   M - matrix:
       0.033611    0.000019    0.000005   (  0.000024    0.000019    0.000005 )
       0.000019    0.033300   -0.000003   (  0.000019    0.000031    0.000006 )
       0.000005   -0.000003    0.003059   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094928    0.057271   -0.044014   (  0.000054    0.000068    0.000018 )
      -0.068132   -0.137923   -0.029830   (  0.000066    0.000084    0.000022 )
      -0.141270    0.104868   -0.015227   (  0.000069    0.000087    0.000023 )
   M - matrix:
       0.033569    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033569    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000001 )
UB fit with 163 obs out of 165 (total:165,skipped:0) (98.79%)
    unit cell:
       3.8689(15)  3.8869(16) 12.825(5)       
      89.98(3)    90.03(3)    90.03(3)  
      V = 192.86(13) 
    unit cell:
       3.8732(4)  3.8732(4) 12.856(2)       
      90.0       90.0       90.0      
      V = 192.86(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 7) *******
   No constraint
   UB - matrix:
       0.183354    0.000119    0.000045   (  0.000040    0.000050    0.000013 )
      -0.000075    0.182586   -0.000066   (  0.000067    0.000085    0.000023 )
      -0.000028    0.000146    0.055285   (  0.000064    0.000082    0.000022 )
   M - matrix:
       0.033619    0.000008    0.000007   (  0.000015    0.000015    0.000004 )
       0.000008    0.033338   -0.000004   (  0.000015    0.000031    0.000006 )
       0.000007   -0.000004    0.003056   (  0.000004    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.183354    0.000119    0.000045   (  0.000040    0.000050    0.000013 )
      -0.000075    0.182586   -0.000066   (  0.000067    0.000085    0.000023 )
      -0.000028    0.000146    0.055285   (  0.000064    0.000082    0.000022 )
   M - matrix:
       0.033570    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033570    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000001 )
UB fit with 163 obs out of 165 (total:165,skipped:0) (98.79%)
    unit cell:
       3.8685(8)  3.8847(18) 12.830(5)       
      89.98(3)   90.04(2)    90.01(3)  
      V = 192.81(13) 
    unit cell:
       3.8728(4)  3.8728(4) 12.855(2)       
      90.0       90.0       90.0      
      V = 192.81(4) 
*** End best per run unit cell (run 7) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -36.94 ph=    150.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=103, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=79, end=103,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_79.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_7_79.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_7_79.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095194    0.057560   -0.043874   (  0.000023    0.000023    0.000009 )
      -0.067692   -0.138825   -0.029778   (  0.000026    0.000027    0.000010 )
      -0.141588    0.105108   -0.015267   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033691   -0.000005    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000005    0.033633    0.000004   (  0.000006    0.000009    0.000002 )
       0.000001    0.000004    0.003045   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095194    0.057560   -0.043874   (  0.000023    0.000023    0.000009 )
      -0.067692   -0.138825   -0.029778   (  0.000026    0.000027    0.000010 )
      -0.141588    0.105108   -0.015267   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033653    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033653    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
UB fit with 1146 obs out of 1149 (total:1149,skipped:0) (99.74%)
    unit cell:
       3.8643(5)  3.8676(6) 12.8545(19)       
      90.022(12) 90.005(12) 89.991(11)  
      V = 192.12(5) 
    unit cell:
       3.8668(2)  3.8668(2) 12.8489(17)       
      90.0       90.0       90.0        
      V = 192.12(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
3529 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:51:04 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1616.4406 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-19397.2891 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      243     610     881    1094    1250    1714    2341    2967    3351    3501    3528
Percent      6.9    17.3    25.0    31.0    35.4    48.6    66.4    84.1    95.0    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3525     99.89 (completely separated)
 10- 20            4      0.11
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3529    100.00%
Overall                   0.12% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    437098           352       1040555.63          71.64     100.00
    436663-    195855           352        291842.60          35.66     100.00
    194814-    110045           352        143455.96          23.13     100.00
    109852-     64639           352         84894.46          15.97     100.00
     64637-     38130           352         49973.14          10.56     100.00
     37922-     21922           352         29570.90           7.38      96.59
     21906-     11581           352         16333.96           4.57      66.76
     11514-      5432           352          8066.21           2.35      24.72
      5426-      1343           352          3375.47           1.07       3.41
      1340-    -19397           360         -1606.47          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -19397          3528        166264.66          17.16      68.99
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           352        527599.20          46.59       87.22
      1.87-      1.60           352        227654.51          26.70       83.52
      1.60-      1.34           352        254796.99          23.34       86.08
      1.34-      1.21           352        112907.71          15.09       71.88
      1.21-      1.10           352        186420.40          21.11       81.53
      1.10-      1.02           352        123125.42          14.58       84.09
      1.02-      0.93           352         76088.11           8.44       61.36
      0.93-      0.87           352         58217.02           6.74       50.57
      0.87-      0.82           352         65484.60           5.87       49.15
      0.82-      0.71           360         33372.91           3.50       35.28
------------------------------------------------------------------------------------
      6.41-      0.71          3528        166264.66          17.16       68.99
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:51:05 2017
Sorting 3528 observations
122 unique observations with >     7.00 F2/sig(F2)
3528 observations in 7 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
Total number of frames 645
Maximum number of 122 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
3528 observations in 7 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
Total number of frames 111
Number of detector regions 16
Observations within the detector region: min=120 (region #14), max=341 (region #7), average=220.5
1930 observations >     7.00 F2/sig(F2)
1930 observations in 7 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
Total number of frames 111
Observations within the detector region: min=61 (region #14), max=179 (region #7), average=120.6
Removing 'redundancy=1' reflections
Average redundancy: 13.4 (Out of 1930 removed 9 = 1921, unique = 143)
1921 observations in 7 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
Total number of frames 111
Observations within the detector region: min=61 (region #14), max=179 (region #7), average=120.1
143 unique data precomputed (should be 143)
143 unique data with 1921 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 13.4 (Out of 1921 removed 0 = 1921, unique = 143)
143 unique data precomputed (should be 143)
143 unique data with 1921 observations
RMS deviation of equivalent data = 0.33665
Rint = 0.18778
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.17118,  wR=   0.30061
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.17716,  wR=   0.30356,  Acormin=0.843,  Acormax=1.199, Acor_av=0.951
 F test:    Probability=0.000, F=     0.931
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.17498,  wR=   0.30117,  Acormin=0.803,  Acormax=1.243, Acor_av=0.953
 F test:    Probability=0.000, F=     0.953
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.16983,  wR=   0.28946,  Acormin=0.508,  Acormax=1.663, Acor_av=0.841
 F test:    Probability=0.566, F=     1.008
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.16824,  wR=   0.28613,  Acormin=0.466,  Acormax=1.623, Acor_av=0.832
 F test:    Probability=0.699, F=     1.025
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.17248,  wR=   0.28816,  Acormin=0.399,  Acormax=1.699, Acor_av=0.752
 F test:    Probability=0.000, F=     0.972
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.16819,  wR=   0.27827,  Acormin=0.337,  Acormax=2.117, Acor_av=0.759
 F test:    Probability=0.660, F=     1.020
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.16683,  wR=   0.27518,  Acormin=0.334,  Acormax=2.089, Acor_av=0.758
 F test:    Probability=0.764, F=     1.035
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.17154,  wR=   0.27587,  Acormin=0.293,  Acormax=2.032, Acor_av=0.705
 F test:    Probability=0.000, F=     0.975
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.20815,  wR=   0.31325,  Acormin=0.069,  Acormax=2.054, Acor_av=0.445
 F test:    Probability=0.000, F=     0.658
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.16028,  wR=   0.26371,  Acormin=0.246,  Acormax=2.230, Acor_av=0.682
 F test:    Probability=0.987, F=     1.112
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.17524,  wR=   0.26900,  Acormin=0.120,  Acormax=1.729, Acor_av=0.598
 F test:    Probability=0.000, F=     0.929
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.12858,  wR=   0.23248,  Acormin=0.091,  Acormax=0.387, Acor_av=0.188
 F test:    Probability=1.000, F=     1.718
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.12580,  wR=   0.22717,  Acormin=0.098,  Acormax=0.388, Acor_av=0.194
 F test:    Probability=1.000, F=     1.784
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.12365,  wR=   0.22288,  Acormin=0.098,  Acormax=0.443, Acor_av=0.199
 F test:    Probability=1.000, F=     1.830

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.20210
There are 111 active scales (one needs to be fixed)
Refinement control: frame scale #48 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00456
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 139 pars with 9730 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.33665
Using Levenberg-Marquardt:    0.00010
New wR=   0.22137
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18778 with corrections    0.15117
Rint for all data:        0.20210 with corrections    0.16661
8 observations identified as outliers and rejected
Cycle 2
wR=   0.19460
Using Levenberg-Marquardt:    0.00001
New wR=   0.21439
Using Levenberg-Marquardt:    0.00010
New wR=   0.21295
Using Levenberg-Marquardt:    0.00100
New wR=   0.20307
Using Levenberg-Marquardt:    0.01000
New wR=   0.18897
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17631 with corrections    0.13703
Rint for all data:        0.20210 with corrections    0.16191
3 observations identified as outliers and rejected
Cycle 3
wR=   0.18532
Using Levenberg-Marquardt:    0.00100
New wR=   0.18413
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17432 with corrections    0.13616
Rint for all data:        0.20210 with corrections    0.16316
2 observations identified as outliers and rejected
Cycle 4
wR=   0.17797
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.18612
Using Levenberg-Marquardt:    1.00000
New wR=   0.17482
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17104 with corrections    0.12747
Rint for all data:        0.20210 with corrections    0.15745
2 observations identified as outliers and rejected
Cycle 5
wR=   0.17008
Using Levenberg-Marquardt:    0.10000
New wR=   0.16999
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.16993 with corrections    0.12265
Rint for all data:        0.20210 with corrections    0.15379
Final wR=   0.16999
Final frame scales: Min=  0.7131 Max=  1.8284
Final detector scales: Min=  0.8986 Max=  1.0000
Final absorption correction factors: Amin=  0.5738 Amax=  1.5476
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-28127.1602 max=4218461.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=409.7681 max=25705.4414

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/7 frame:2/111
3528 reflections read from tmp file
713 reflections are rejected (699 as outliers, 14 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     16     17     18     13     12     14      6     19    154

Initial Chi^2=   2.09208
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.90322
Current error model SIG(F2)^2 = 267.52*I_RAW +  62.87*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98403
Current error model SIG(F2)^2 = 211.95*I_RAW +  92.57*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99776
Current error model SIG(F2)^2 = 202.84*I_RAW +  98.96*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99962
Current error model SIG(F2)^2 = 201.35*I_RAW + 100.21*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99993
Current error model SIG(F2)^2 = 201.09*I_RAW + 100.44*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99993
Final error model SIG(F2)^2 = 201.09*I_RAW + 100.44*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4218462-    423494           352        958147.93          33.12     100.00
    422983-    189938           352        282534.49          16.66     100.00
    189701-    107099           352        136801.64          11.42     100.00
    107058-     59702           352         83204.25           8.04     100.00
     59663-     37065           352         48081.37           5.75      99.43
     37009-     22440           352         29015.84           4.40      81.82
     22229-     11215           352         16390.09           3.13      43.75
     11179-      5318           352          8040.33           1.96       8.52
      5318-      1310           352          3351.80           1.08       0.28
      1302-    -28127           360         -1783.44          -0.38       0.00
------------------------------------------------------------------------------------
   4218462-    -28127          3528        156019.78           8.50      63.24
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           352        482817.61          21.95       85.80
      1.87-      1.60           352        222369.29          12.83       76.42
      1.60-      1.34           352        240450.93          11.37       80.68
      1.34-      1.21           352        107280.84           7.49       66.19
      1.21-      1.10           352        175254.03          10.32       77.27
      1.10-      1.02           352        115792.97           7.39       74.72
      1.02-      0.93           352         74499.27           4.52       55.68
      0.93-      0.87           352         53994.60           3.70       45.74
      0.87-      0.82           352         58683.64           3.34       40.63
      0.82-      0.71           360         31876.10           2.22       30.00
------------------------------------------------------------------------------------
      6.41-      0.71          3528        156019.78           8.50       63.24
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           352        482817.61          21.95       85.80
      6.41-      1.60           704        352593.45          17.39       81.11
      6.41-      1.34          1056        315212.61          15.38       80.97
      6.41-      1.21          1408        263229.67          13.41       77.27
      6.41-      1.10          1760        245634.54          12.79       77.27
      6.41-      1.02          2112        223994.28          11.89       76.85
      6.41-      0.93          2464        202637.85          10.84       73.82
      6.41-      0.87          2816        184057.44           9.95       70.31
      6.41-      0.82          3168        170127.02           9.21       67.01
      6.41-      0.71          3528        156019.78           8.50       63.24
------------------------------------------------------------------------------------
      6.41-      0.71          3528        156019.78           8.50       63.24
 
Scale applied to data: s=0.237 (maximum obs:4218461.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.154; Rsigma      0.067:  data 3528  -> merged 283
With outlier rejection...
Rint      0.131; Rsigma      0.067:  data 3483  -> merged 283
Rejected total: 45, method kkm 30, method Blessing 15

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.849), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713609, 6.424438


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.83 -    1.87       20       21    19.40    95.24      388
   1.85 -    1.44       21       21    24.10   100.00      506
   1.43 -    1.24       21       21    18.76   100.00      394
   1.23 -    1.14       21       21    18.24   100.00      383
   1.12 -    1.04       21       21    15.95   100.00      335
   1.04 -    0.96       21       21    13.00   100.00      273
   0.96 -    0.92       21       21    11.43   100.00      240
   0.92 -    0.88       21       21    11.14   100.00      234
   0.88 -    0.85       21       21    10.57   100.00      222
   0.84 -    0.80       29       29     9.83   100.00      285
 ---------------------------------------------------------------
  12.83 -    0.80      217      218    15.02    99.54     3260
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:51:06 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864315   3.867638  12.854544  90.0221  90.0048  89.9909 

    3483 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.42


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1738   1744   1712   1751   2597   2331   2338   3483


N (int>3sigma) =      0   1094   1109   1185    994   1694   1457   1457   2195


Mean intensity =    0.0   38.1   37.2   26.6   15.8   34.0   38.0   37.9   36.9


Mean int/sigma =    0.0    8.8    8.7    7.8    5.2    8.4    8.5    8.4    8.4

Lattice type: P chosen          Volume:       192.12

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.868   12.855   89.98   90.00   89.99 

Niggli form:     a.a =    14.933      b.b =    14.959      c.c =   165.239
                 b.c =     0.019      a.c =     0.004      a.b =     0.002 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.032    TETRAGONAL P-lattice R(int) = 0.132 [  3200] Vol =    192.1
Cell:    3.864   3.868  12.855   89.98   90.00   89.99    Volume:       192.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.033  ORTHORHOMBIC C-lattice R(int) = 0.131 [  3157] Vol =    384.2
Cell:    5.468   5.467  12.855   89.99   89.98   89.95    Volume:       384.24
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.020  ORTHORHOMBIC P-lattice R(int) = 0.129 [  3138] Vol =    192.1
Cell:    3.864   3.868  12.855   89.98   90.00   89.99    Volume:       192.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.030    MONOCLINIC C-lattice R(int) = 0.128 [  2927] Vol =    192.1
Cell:    5.468   5.467  12.855   89.99   90.02   90.05    Volume:       384.24
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.030    MONOCLINIC C-lattice R(int) = 0.128 [  2927] Vol =    192.1
Cell:    5.468   5.467  12.855   90.01   90.02   89.95    Volume:       384.24
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.126 [  2915] Vol =    192.1
Cell:    3.864   3.868  12.855   90.02   90.00   89.99    Volume:       192.12
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.020    MONOCLINIC P-lattice R(int) = 0.128 [  2961] Vol =    192.1
Cell:    3.864  12.855   3.868   89.98   90.01   90.00    Volume:       192.12
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.005    MONOCLINIC P-lattice R(int) = 0.125 [  2912] Vol =    192.1
Cell:    3.868   3.864  12.855   90.00   90.02   89.99    Volume:       192.12
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.120 [  2536] Vol =    192.1
Cell:    3.864   3.868  12.855   89.98   90.00   89.99    Volume:       192.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1738   1744   1712   1751   2597   2338   2331   3483


N (int>3sigma) =      0   1094   1109   1185    994   1694   1457   1457   2195


Mean intensity =    0.0   38.1   37.2   26.6   15.8   34.0   37.9   38.0   36.9


Mean int/sigma =    0.0    8.8    8.7    7.8    5.2    8.4    8.4    8.5    8.4


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.077 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        39    59    92    27   578   537   545   375
 N I>3s   25    40     0     0   434   356   342   228
 <I>    64.4  52.7   0.1   0.1  36.8  45.2  20.3  30.0
 <I/s>  10.1  10.5   0.2   0.2  10.5  10.8   6.3   7.2


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.131     3119
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.132     3191

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864315   3.867638  12.854544  89.9779  89.9952  89.9909
ZERR    1.00   0.000530   0.000567   0.001900   0.0120   0.0115   0.0115
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3563269-  315091      480      460       28   16.4    807060.79    29.78    0.103    0.123
   300467-  119524      399      392       28   14.0    206050.14    13.55    0.151    0.173
   119259-   79902      427      418       28   14.9    104823.28     9.34    0.181    0.216
    78662-   44029      340      338       28   12.1     57562.59     6.49    0.220    0.253
    43891-   29293      358      356       28   12.7     35711.40     4.64    0.245    0.304
    29012-   16431      366      365       28   13.0     22273.99     3.63    0.289    0.330
    16303-    7748      267      266       28    9.5     11706.47     2.26    0.330    0.420
     7658-    3665      316      315       28   11.3      5846.38     1.53    0.427    0.606
     3558-     715      297      297       28   10.6      1953.95     0.56    0.804    1.423
      589-   -4906      278      276       31    8.9      -155.16    -0.01    0.987    5.025
------------------------------------------------------------------------------------------
  3563269-   -4906     3528     3483      283   12.3    155506.23     8.42    0.131    0.162
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      575      565       28            20.2    403194.19    19.08    0.102    0.123     0.031
1.67-1.28      615      606       28            21.6    181688.22     9.86    0.118    0.126     0.057
1.27-1.12      521      516       28            18.4    152121.47     8.98    0.150    0.186     0.072
1.10-1.02      447      442       28            15.8    111979.61     7.38    0.175    0.216     0.096
1.01-0.93      321      320       28            11.4     79229.43     4.61    0.228    0.253     0.126
0.93-0.88      321      316       28            11.3     48883.84     3.55    0.196    0.254     0.179
0.88-0.83      304      303       29            10.4     70858.75     3.77    0.124    0.130     0.138
0.83-0.78      243      242       28             8.6     33459.53     2.21    0.237    0.302     0.243
0.78-0.76      102       98       28             3.5     30901.50     2.39    0.252    0.224     0.275
0.76-0.71       79       75       30             2.5     31123.84     2.35    0.173    0.181     0.258
------------------------------------------------------------------------------------------------------
 inf-0.71     3528     3483      283            12.3    155506.23     8.42    0.131    0.162     0.067
 inf-0.80     3297     3260      217            15.0    164200.04     8.84    0.130    0.159     0.064
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      565       29       28   96.6     20.2    403194.19    88.59    0.102    0.007
1.67-1.28      606       28       28  100.0     21.6    181688.22    44.42    0.118    0.013
1.27-1.12      516       28       28  100.0     18.4    152121.47    37.35    0.150    0.020
1.10-1.02      442       28       28  100.0     15.8    111979.61    28.90    0.175    0.026
1.01-0.93      320       28       28  100.0     11.4     79229.43    15.46    0.228    0.036
0.93-0.88      316       28       28  100.0     11.3     48883.84    11.94    0.196    0.058
0.88-0.83      303       29       29  100.0     10.4     70858.75    11.63    0.124    0.039
0.83-0.78      242       28       28  100.0      8.6     33459.53     6.67    0.237    0.093
0.78-0.76       98       28       28  100.0      3.5     30901.50     4.67    0.252    0.146
0.76-0.71       75       52       30   57.7      2.5     31123.84     4.16    0.173    0.154
--------------------------------------------------------------------------------------------
 inf-0.71     3483      306      283   92.5     12.3    155506.23    35.50    0.131    0.027
 inf-0.80     3260      218      217   99.5     15.0    164200.04    37.61    0.130    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095194    0.057560   -0.043874   (  0.000023    0.000023    0.000009 )
      -0.067692   -0.138825   -0.029778   (  0.000026    0.000027    0.000010 )
      -0.141588    0.105108   -0.015267   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033691   -0.000005    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000005    0.033633    0.000004   (  0.000006    0.000009    0.000002 )
       0.000001    0.000004    0.003045   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095194    0.057560   -0.043874   (  0.000023    0.000023    0.000009 )
      -0.067692   -0.138825   -0.029778   (  0.000026    0.000027    0.000010 )
      -0.141588    0.105108   -0.015267   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033653    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033653    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003048   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8643(5)  3.8676(6) 12.8545(19)       
      90.022(12) 90.005(12) 89.991(11)  
      V = 192.12(5) 
    unit cell:
       3.8668(2)  3.8668(2) 12.8489(17)       
      90.0       90.0       90.0        
      V = 192.12(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1616.4406 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-19397.2891 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      486    1220    1762    2188    2500    3428    4682    5934    6702    7002    7056
Percent      6.9    17.3    25.0    31.0    35.4    48.6    66.4    84.1    95.0    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3525     99.89 (completely separated)
 10- 20            4      0.11
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3529    100.00%
Overall                   0.12% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    437098           352       1040555.63          71.64     100.00
    436663-    195855           352        291842.60          35.66     100.00
    194814-    110045           352        143455.96          23.13     100.00
    109852-     64639           352         84894.46          15.97     100.00
     64637-     38130           352         49973.14          10.56     100.00
     37922-     21922           352         29570.90           7.38      96.59
     21906-     11581           352         16333.96           4.57      66.76
     11514-      5432           352          8066.21           2.35      24.72
      5426-      1343           352          3375.47           1.07       3.41
      1340-    -19397           360         -1606.47          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -19397          3528        166264.66          17.16      68.99
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           352        527599.20          46.59       87.22
      1.87-      1.60           352        227654.51          26.70       83.52
      1.60-      1.34           352        254796.99          23.34       86.08
      1.34-      1.21           352        112907.71          15.09       71.88
      1.21-      1.10           352        186420.40          21.11       81.53
      1.10-      1.02           352        123125.42          14.58       84.09
      1.02-      0.93           352         76088.11           8.44       61.36
      0.93-      0.87           352         58217.02           6.74       50.57
      0.87-      0.82           352         65484.60           5.87       49.15
      0.82-      0.71           360         33372.91           3.50       35.28
------------------------------------------------------------------------------------
      6.41-      0.71          3528        166264.66          17.16       68.99
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:51:06 2017
Sorting 3528 observations
91 unique observations with >     7.00 F2/sig(F2)
3528 observations in 7 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
Total number of frames 645
Maximum number of 91 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
3528 observations in 7 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       8      50
    5       0       8      59
    6       0      12      72
    7       0      12      85
Total number of frames 85
Number of detector regions 16
Observations within the detector region: min=120 (region #14), max=341 (region #7), average=220.5
1930 observations >     7.00 F2/sig(F2)
1930 observations in 7 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
Total number of frames 83
Observations within the detector region: min=61 (region #14), max=179 (region #7), average=120.6
Removing 'redundancy=1' reflections
Average redundancy: 17.8 (Out of 1930 removed 7 = 1923, unique = 108)
1923 observations in 7 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
Total number of frames 83
Observations within the detector region: min=61 (region #14), max=179 (region #7), average=120.2
108 unique data precomputed (should be 108)
108 unique data with 1923 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 17.8 (Out of 1923 removed 0 = 1923, unique = 108)
108 unique data precomputed (should be 108)
108 unique data with 1923 observations
RMS deviation of equivalent data = 0.34326
Rint = 0.18858
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.17203,  wR=   0.30193
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.17766,  wR=   0.30489,  Acormin=0.847,  Acormax=1.198, Acor_av=0.953
 F test:    Probability=0.000, F=     0.935
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.17587,  wR=   0.30259,  Acormin=0.807,  Acormax=1.237, Acor_av=0.954
 F test:    Probability=0.000, F=     0.953
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.17198,  wR=   0.29190,  Acormin=0.505,  Acormax=1.650, Acor_av=0.844
 F test:    Probability=0.000, F=     0.993
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.17021,  wR=   0.28855,  Acormin=0.461,  Acormax=1.614, Acor_av=0.833
 F test:    Probability=0.598, F=     1.012
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.17547,  wR=   0.29122,  Acormin=0.390,  Acormax=1.712, Acor_av=0.750
 F test:    Probability=0.000, F=     0.948
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.16991,  wR=   0.28092,  Acormin=0.347,  Acormax=2.124, Acor_av=0.760
 F test:    Probability=0.581, F=     1.010
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.16786,  wR=   0.27765,  Acormin=0.351,  Acormax=2.094, Acor_av=0.758
 F test:    Probability=0.752, F=     1.033
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.17344,  wR=   0.27896,  Acormin=0.299,  Acormax=2.043, Acor_av=0.702
 F test:    Probability=0.000, F=     0.964
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.21051,  wR=   0.31736,  Acormin=0.057,  Acormax=2.059, Acor_av=0.440
 F test:    Probability=0.000, F=     0.650
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.16176,  wR=   0.26545,  Acormin=0.233,  Acormax=2.224, Acor_av=0.680
 F test:    Probability=0.981, F=     1.103
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.17802,  wR=   0.27122,  Acormin=0.111,  Acormax=1.721, Acor_av=0.594
 F test:    Probability=0.000, F=     0.909
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.12968,  wR=   0.23350,  Acormin=0.088,  Acormax=0.376, Acor_av=0.182
 F test:    Probability=1.000, F=     1.707
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.12654,  wR=   0.22816,  Acormin=0.094,  Acormax=0.379, Acor_av=0.188
 F test:    Probability=1.000, F=     1.781
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.12410,  wR=   0.22406,  Acormin=0.096,  Acormax=0.437, Acor_av=0.192
 F test:    Probability=1.000, F=     1.836

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.20329
There are 83 active scales (one needs to be fixed)
Refinement control: frame scale #34 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00456
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 111 pars with 6216 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.34326
Using Levenberg-Marquardt:    0.00010
New wR=   0.24058
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18858 with corrections    0.16266
Rint for all data:        0.20329 with corrections    0.17819
8 observations identified as outliers and rejected
Cycle 2
wR=   0.21170
Using Levenberg-Marquardt:    0.00001
New wR=   0.20236
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17721 with corrections    0.14418
Rint for all data:        0.20329 with corrections    0.16775
4 observations identified as outliers and rejected
Cycle 3
wR=   0.19385
Using Levenberg-Marquardt:    0.00000
New wR=   0.18675
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17330 with corrections    0.13359
Rint for all data:        0.20329 with corrections    0.16106
2 observations identified as outliers and rejected
Cycle 4
wR=   0.18273
Using Levenberg-Marquardt:    0.00000
New wR=   0.18188
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17229 with corrections    0.13287
Rint for all data:        0.20329 with corrections    0.16115
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18188
Using Levenberg-Marquardt:    0.00000
New wR=   0.18091
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17229 with corrections    0.13196
Rint for all data:        0.20329 with corrections    0.16049
0 observations identified as outliers and rejected
Final wR=   0.18091
Final frame scales: Min=  0.6817 Max=  1.8270
Final detector scales: Min=  0.8698 Max=  1.0000
Final absorption correction factors: Amin=  0.4117 Amax=  1.6733
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-21930.3047 max=4222736.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=392.7543 max=25690.9121

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/7 frame:2/111
3528 reflections read from tmp file
748 reflections are rejected (740 as outliers, 8 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      6      7     10     15     13     10      5     13    119

Initial Chi^2=   2.05747
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.99303
Current error model SIG(F2)^2 = 254.36*I_RAW +  60.18*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99414
Current error model SIG(F2)^2 = 240.44*I_RAW +  74.69*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99909
Current error model SIG(F2)^2 = 236.93*I_RAW +  76.98*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99985
Current error model SIG(F2)^2 = 236.36*I_RAW +  77.38*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99985
Final error model SIG(F2)^2 = 236.36*I_RAW +  77.38*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4222737-    421053           352        960094.43          30.45     100.00
    419201-    188429           352        281187.60          15.59     100.00
    188329-    106308           352        137328.99          10.51     100.00
    106165-     60805           352         83556.97           7.59     100.00
     60757-     36315           352         47612.42           5.36      98.86
     36265-     21808           352         28853.12           4.23      77.84
     21807-     11173           352         16302.34           2.98      40.34
     11161-      5389           352          8061.66           1.92       7.67
      5371-      1363           352          3358.42           1.10       0.57
      1307-    -21930           360         -1710.39          -0.38       0.00
------------------------------------------------------------------------------------
   4222737-    -21930          3528        156105.88           7.92      62.39
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           352        485334.62          20.31       85.80
      1.87-      1.60           352        225315.16          11.90       76.42
      1.60-      1.34           352        239478.50          10.57       79.83
      1.34-      1.21           352        106231.01           6.99       65.63
      1.21-      1.10           352        173755.28           9.60       77.27
      1.10-      1.02           352        115702.54           6.91       73.86
      1.02-      0.93           352         74276.08           4.25       54.55
      0.93-      0.87           352         54074.53           3.49       44.60
      0.87-      0.82           352         58069.92           3.15       38.92
      0.82-      0.71           360         31649.72           2.11       27.78
------------------------------------------------------------------------------------
      6.41-      0.71          3528        156105.88           7.92       62.39
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           352        485334.62          20.31       85.80
      6.41-      1.60           704        355324.89          16.11       81.11
      6.41-      1.34          1056        316709.43          14.26       80.68
      6.41-      1.21          1408        264089.82          12.44       76.92
      6.41-      1.10          1760        246022.91          11.87       76.99
      6.41-      1.02          2112        224302.85          11.05       76.47
      6.41-      0.93          2464        202870.46          10.08       73.34
      6.41-      0.87          2816        184270.97           9.25       69.74
      6.41-      0.82          3168        170248.63           8.57       66.32
      6.41-      0.71          3528        156105.88           7.92       62.39
------------------------------------------------------------------------------------
      6.41-      0.71          3528        156105.88           7.92       62.39
 
Scale applied to data: s=0.237 (maximum obs:4222736.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.160; Rsigma      0.071:  data 3528  -> merged 207
With outlier rejection...
Rint      0.144; Rsigma      0.071:  data 3503  -> merged 207
Rejected total: 25, method kkm 9, method Blessing 16

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.849), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713608, 6.424442


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.83 -    2.14       15       16    18.60    93.75      279
   2.08 -    1.60       16       16    28.81   100.00      461
   1.54 -    1.29       16       16    25.75   100.00      412
   1.28 -    1.18       16       16    25.56   100.00      409
   1.17 -    1.07       16       16    20.75   100.00      332
   1.06 -    0.97       16       16    22.00   100.00      352
   0.97 -    0.93       16       16    16.56   100.00      265
   0.93 -    0.88       16       16    14.63   100.00      234
   0.88 -    0.84       16       16    16.44   100.00      263
   0.84 -    0.80       19       19    14.05   100.00      267
 ---------------------------------------------------------------
  12.83 -    0.80      162      163    20.21    99.39     3274
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:51:06 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864315   3.867638  12.854544  90.0221  90.0048  89.9909 

    3483 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    8.42


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1738   1744   1712   1751   2597   2331   2338   3483


N (int>3sigma) =      0   1094   1109   1185    994   1694   1457   1457   2195


Mean intensity =    0.0   38.1   37.2   26.6   15.8   34.0   38.0   37.9   36.9


Mean int/sigma =    0.0    8.8    8.7    7.8    5.2    8.4    8.5    8.4    8.4

Lattice type: P chosen          Volume:       192.12

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.864    3.868   12.855   89.98   90.00   89.99 

Niggli form:     a.a =    14.933      b.b =    14.959      c.c =   165.239
                 b.c =     0.019      a.c =     0.004      a.b =     0.002 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.032    TETRAGONAL P-lattice R(int) = 0.132 [  3200] Vol =    192.1
Cell:    3.864   3.868  12.855   89.98   90.00   89.99    Volume:       192.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.033  ORTHORHOMBIC C-lattice R(int) = 0.131 [  3157] Vol =    384.2
Cell:    5.468   5.467  12.855   89.99   89.98   89.95    Volume:       384.24
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.020  ORTHORHOMBIC P-lattice R(int) = 0.129 [  3138] Vol =    192.1
Cell:    3.864   3.868  12.855   89.98   90.00   89.99    Volume:       192.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.030    MONOCLINIC C-lattice R(int) = 0.128 [  2927] Vol =    192.1
Cell:    5.468   5.467  12.855   89.99   90.02   90.05    Volume:       384.24
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.030    MONOCLINIC C-lattice R(int) = 0.128 [  2927] Vol =    192.1
Cell:    5.468   5.467  12.855   90.01   90.02   89.95    Volume:       384.24
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.126 [  2915] Vol =    192.1
Cell:    3.864   3.868  12.855   90.02   90.00   89.99    Volume:       192.12
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.020    MONOCLINIC P-lattice R(int) = 0.128 [  2961] Vol =    192.1
Cell:    3.864  12.855   3.868   89.98   90.01   90.00    Volume:       192.12
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.005    MONOCLINIC P-lattice R(int) = 0.125 [  2912] Vol =    192.1
Cell:    3.868   3.864  12.855   90.00   90.02   89.99    Volume:       192.12
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.120 [  2536] Vol =    192.1
Cell:    3.864   3.868  12.855   89.98   90.00   89.99    Volume:       192.12
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1738   1744   1712   1751   2597   2338   2331   3483


N (int>3sigma) =      0   1094   1109   1185    994   1694   1457   1457   2195


Mean intensity =    0.0   38.1   37.2   26.6   15.8   34.0   37.9   38.0   36.9


Mean int/sigma =    0.0    8.8    8.7    7.8    5.2    8.4    8.4    8.5    8.4


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.077 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        39    59    92    27   578   537   545   375
 N I>3s   25    40     0     0   434   356   342   228
 <I>    64.4  52.7   0.1   0.1  36.8  45.2  20.3  30.0
 <I/s>  10.1  10.5   0.2   0.2  10.5  10.8   6.3   7.2


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.131     3119
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.132     3191

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864315   3.867638  12.854544  89.9779  89.9952  89.9909
ZERR    1.00   0.000530   0.000567   0.001900   0.0120   0.0115   0.0115
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3602829-  299774      509      492       25   19.7    773947.35    26.72    0.115    0.136
   276385-  113432      493      490       25   19.6    176715.06    11.61    0.169    0.216
   112839-   55794      452      448       25   17.9     88336.01     7.86    0.218    0.275
    55654-   29455      520      520       25   20.8     41841.94     4.82    0.251    0.318
    29259-   15276      439      438       25   17.5     21898.19     3.46    0.274    0.335
    14936-    6407      332      332       25   13.3      9780.29     1.90    0.335    0.470
     6164-    1897      374      374       25   15.0      3916.06     1.11    0.577    0.886
     1859-   -3324      409      409       32   12.8       392.89     0.14    0.946    4.129
------------------------------------------------------------------------------------------
  3602829-   -3324     3528     3503      207   16.9    155058.12     7.85    0.144    0.177
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      548      545       25            21.8    378567.54    17.20    0.108    0.131     0.033
1.69-1.27      662      652       25            26.1    205815.16     9.76    0.132    0.139     0.057
1.26-1.07      620      615       25            24.6    143888.57     8.23    0.167    0.214     0.081
1.07-0.96      514      512       25            20.5    109409.46     6.16    0.197    0.252     0.106
0.96-0.89      392      389       25            15.6     57197.09     3.70    0.235    0.302     0.169
0.89-0.83      387      387       25            15.5     61093.95     3.22    0.162    0.189     0.157
0.82-0.77      264      264       25            10.6     26770.62     1.86    0.267    0.312     0.288
0.77-0.71      141      139       32             4.3     37325.17     2.53    0.252    0.274     0.247
------------------------------------------------------------------------------------------------------
 inf-0.71     3528     3503      207            16.9    155058.12     7.85    0.144    0.177     0.071
 inf-0.80     3297     3274      162            20.2    163846.15     8.24    0.142    0.172     0.068
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      545       26       25   96.2     21.8    378567.54    82.48    0.108    0.008
1.69-1.27      652       25       25  100.0     26.1    205815.16    52.66    0.132    0.013
1.26-1.07      615       25       25  100.0     24.6    143888.57    42.20    0.167    0.020
1.07-0.96      512       25       25  100.0     20.5    109409.46    29.48    0.197    0.027
0.96-0.89      389       25       25  100.0     15.6     57197.09    15.75    0.235    0.049
0.89-0.83      387       25       25  100.0     15.5     61093.95    12.54    0.162    0.041
0.82-0.77      264       25       25  100.0     10.6     26770.62     6.34    0.267    0.099
0.77-0.71      139       43       32   74.4      4.3     37325.17     6.06    0.252    0.115
--------------------------------------------------------------------------------------------
 inf-0.71     3503      219      207   94.5     16.9    155058.12    38.20    0.144    0.022
 inf-0.80     3274      163      162   99.4     20.2    163846.15    40.46    0.142    0.018
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:52:37 2017)
ID: 2156; threads 26; handles 891; mem 412800.00 (811488.00)kB; time: 2d 22h 17m 20s

MEMORY INFO: Memory PF:979.0, Ph:993.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:405.0,peak PF: 507.8, WS: 226.7, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:52:37 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000023    0.000023    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000024    0.000009 )
      3.86872 (    0.00053 )     3.86925 (    0.00057 )    12.88557 (    0.00190 )
     89.93104 (    0.01200 )    89.70881 (    0.01151 )    89.99474 (    0.01152 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
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DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:52:37 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000023    0.000023    0.000009 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000024    0.000009 )
   M - matrix:
       0.033691   -0.000005    0.000001   (  0.000009    0.000006    0.000002 )
      -0.000005    0.033633    0.000004   (  0.000006    0.000009    0.000002 )
       0.000001    0.000004    0.003045   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.8856(19)       
      89.931(12) 89.709(12) 89.995(12)  
      V = 192.88(5) 
    unit cell:
       3.8668(2)  3.8668(2) 12.8489(17)       
      90.0       90.0       90.0        
      V = 192.12(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
PROFFITPEAK info: 89 peaks in the peak location table
UB fit with 26 obs out of 35 (total:35,skipped:0) (74.29%)
   UB - matrix:
       0.095884    0.057232   -0.043653   (  0.000161    0.000352    0.000061 )
      -0.066620   -0.138773   -0.029807   (  0.000372    0.000810    0.000140 )
      -0.140907    0.105719   -0.015355   (  0.000156    0.000339    0.000058 )
   M - matrix:
       0.033487   -0.000164   -0.000036   (  0.000073    0.000097    0.000019 )
      -0.000164    0.033710    0.000015   (  0.000097    0.000239    0.000036 )
      -0.000036    0.000015    0.003030   (  0.000019    0.000036    0.000010 )
    unit cell:
       3.876(6)  3.863(11) 12.89(2)        
      90.08(19) 89.79(15)  89.72(18) 
      V = 193.0(8) 
UB fit with 26 obs out of 35 (total:35,skipped:0) (74.29%)
   UB - matrix:
       0.095884    0.057232   -0.043653   (  0.000161    0.000352    0.000061 )
      -0.066620   -0.138773   -0.029807   (  0.000372    0.000810    0.000140 )
      -0.140907    0.105719   -0.015355   (  0.000156    0.000339    0.000058 )
   M - matrix:
       0.033487   -0.000164   -0.000036   (  0.000073    0.000097    0.000019 )
      -0.000164    0.033710    0.000015   (  0.000097    0.000239    0.000036 )
      -0.000036    0.000015    0.003030   (  0.000019    0.000036    0.000010 )
    unit cell:
       3.876(6)  3.863(11) 12.89(2)        
      90.08(19) 89.79(15)  89.72(18) 
      V = 193.0(8) 
OTKP changes: 17 1 1 1 
OTKP changes: 17 1 1 1 
OTKP changes: 17 1 1 1 
   UB - matrix:
       0.095724    0.057615   -0.043611   (  0.000172    0.000391    0.000066 )
      -0.067234   -0.138440   -0.029945   (  0.000292    0.000665    0.000113 )
      -0.140668    0.105896   -0.015199   (  0.000177    0.000404    0.000068 )
   M - matrix:
       0.033471   -0.000073   -0.000023   (  0.000071    0.000093    0.000018 )
      -0.000073    0.033699    0.000023   (  0.000093    0.000208    0.000032 )
      -0.000023    0.000023    0.003030   (  0.000018    0.000032    0.000009 )
UB fit with 31 obs out of 35 (total:35,skipped:0) (88.57%)
    unit cell:
       3.877(6)  3.864(9) 12.89(2)        
      90.13(17) 89.87(14) 89.88(16) 
      V = 193.0(7) 
UB fit with 31 obs out of 35 (total:35,skipped:0) (88.57%)
   UB - matrix:
       0.095724    0.057615   -0.043611   (  0.000172    0.000391    0.000066 )
      -0.067234   -0.138440   -0.029945   (  0.000292    0.000665    0.000113 )
      -0.140668    0.105896   -0.015199   (  0.000177    0.000404    0.000068 )
   M - matrix:
       0.033471   -0.000073   -0.000023   (  0.000071    0.000093    0.000018 )
      -0.000073    0.033699    0.000023   (  0.000093    0.000208    0.000032 )
      -0.000023    0.000023    0.003030   (  0.000018    0.000032    0.000009 )
    unit cell:
       3.877(6)  3.864(9) 12.89(2)        
      90.13(17) 89.87(14) 89.88(16) 
      V = 193.0(7) 
OTKP changes: 17 1 1 1 
OTKP changes: 17 1 1 1 
OTKP changes: 17 1 1 1 
OTKP changes: 17 1 1 1 
OTKP changes: 17 1 1 1 
OTKP changes: 17 1 1 1 
35 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"
Run 8 Omega scan: (-87.000 - -62.000,25 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 247 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
12 of 48 peaks identified as outliers and rejected
36 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
36 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8.tabbin file
36 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.08  |         4    |    1.131 ( 0.155)   |    0.685 ( 0.063)   |    3.225 ( 0.562)   |
  1.93- 1.87  |         4    |    1.458 ( 0.237)   |    0.740 ( 0.043)   |    2.579 ( 1.039)   |
  1.87- 1.67  |         4    |    1.194 ( 0.328)   |    0.637 ( 0.140)   |    2.472 ( 0.971)   |
  1.60- 1.33  |         4    |    1.831 ( 0.536)   |    0.780 ( 0.182)   |    3.070 ( 0.689)   |
  1.33- 1.24  |         4    |    1.821 ( 0.307)   |    0.767 ( 0.151)   |    3.375 ( 0.542)   |
  1.23- 1.20  |         4    |    1.501 ( 0.308)   |    0.635 ( 0.077)   |    2.196 ( 0.902)   |
  1.20- 1.14  |         4    |    1.842 ( 0.282)   |    0.668 ( 0.059)   |    2.647 ( 0.685)   |
  1.10- 0.94  |         4    |    1.989 ( 0.409)   |    0.618 ( 0.034)   |    2.344 ( 1.088)   |
  0.92- 0.82  |         4    |    1.786 ( 0.242)   |    0.712 ( 0.083)   |    1.418 ( 1.062)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.82  |        36    |    1.617 ( 0.438)   |    0.693 ( 0.119)   |    2.592 ( 1.031)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
UB fit with 36 obs out of 36 (total:36,skipped:0) (100.00%)
   UB - matrix:
       0.095155    0.057387   -0.043840   (  0.000065    0.000157    0.000030 )
      -0.067631   -0.138424   -0.030099   (  0.000095    0.000230    0.000044 )
      -0.140912    0.105136   -0.015200   (  0.000050    0.000121    0.000023 )
   M - matrix:
       0.033484    0.000008    0.000006   (  0.000023    0.000031    0.000007 )
       0.000008    0.033508    0.000053   (  0.000031    0.000071    0.000012 )
       0.000006    0.000053    0.003059   (  0.000007    0.000012    0.000004 )
    unit cell:
       3.876(2)  3.875(3) 12.825(9)       
      90.30(6)  90.03(5)  90.01(6)  
      V = 192.6(2) 
OTKP changes: 36 1 1 1 
OTKP changes: 36 1 1 1 
OTKP changes: 36 1 1 1 
OTKP changes: 36 1 1 1 
OTKP changes: 36 1 1 1 
OTKP changes: 36 1 1 1 

*** 3D peak analysis started - run 8 (2nd cycle) ***
Run 8 Omega scan: (-87.000 - -62.000,25 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 245 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
11 of 49 peaks identified as outliers and rejected
38 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
38 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8.tabbin file
38 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.14  |         4    |    1.127 ( 0.157)   |    0.693 ( 0.072)   |    3.133 ( 0.474)   |
  2.08- 1.87  |         4    |    1.412 ( 0.223)   |    0.736 ( 0.046)   |    2.727 ( 0.956)   |
  1.87- 1.71  |         4    |    1.379 ( 0.297)   |    0.703 ( 0.102)   |    2.862 ( 1.024)   |
  1.67- 1.43  |         4    |    1.455 ( 0.564)   |    0.651 ( 0.179)   |    2.553 ( 0.527)   |
  1.33- 1.26  |         4    |    1.833 ( 0.286)   |    0.800 ( 0.181)   |    3.434 ( 0.774)   |
  1.23- 1.22  |         4    |    2.099 ( 0.487)   |    0.760 ( 0.106)   |    2.870 ( 0.823)   |
  1.20- 1.18  |         4    |    1.579 ( 0.245)   |    0.672 ( 0.142)   |    3.087 ( 1.010)   |
  1.15- 1.10  |         4    |    1.811 ( 0.380)   |    0.667 ( 0.030)   |    2.277 ( 0.736)   |
  1.10- 0.91  |         4    |    1.806 ( 0.227)   |    0.718 ( 0.154)   |    2.229 ( 1.208)   |
  0.83- 0.82  |         2    |    1.922 ( 0.275)   |    0.742 ( 0.125)   |    2.130 ( 1.250)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.82  |        38    |    1.628 ( 0.442)   |    0.713 ( 0.132)   |    2.762 ( 0.975)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.9  |       119    |    1.363 ( 0.508)   |    0.818 ( 0.092)   |    3.426 ( 0.862)   |
 13.0-18.3  |       119    |    1.568 ( 0.659)   |    0.816 ( 0.096)   |    3.254 ( 1.027)   |
 18.3-23.1  |       119    |    1.510 ( 0.655)   |    0.792 ( 0.115)   |    3.057 ( 0.933)   |
 23.1-25.9  |       119    |    1.473 ( 0.580)   |    0.731 ( 0.100)   |    3.042 ( 1.043)   |
 25.9-29.0  |       119    |    1.518 ( 0.606)   |    0.705 ( 0.102)   |    2.989 ( 1.083)   |
 29.0-32.2  |       119    |    1.542 ( 0.569)   |    0.688 ( 0.103)   |    2.912 ( 0.982)   |
 32.2-34.9  |       119    |    1.497 ( 0.696)   |    0.659 ( 0.120)   |    2.883 ( 1.107)   |
 34.9-37.9  |       119    |    1.552 ( 0.585)   |    0.664 ( 0.116)   |    2.758 ( 1.088)   |
 37.9-41.7  |       119    |    1.619 ( 0.631)   |    0.629 ( 0.114)   |    2.718 ( 1.176)   |
 41.7-49.7  |       116    |    1.517 ( 0.617)   |    0.577 ( 0.111)   |    2.631 ( 0.922)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1187    |    1.516 ( 0.616)   |    0.708 ( 0.132)   |    2.968 ( 1.052)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0027 b=0.91
 e2 dimension: a=-0.0113 b=1.36
 e3 dimension: a=-0.0053 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3735 lp-corr:      1904
Maximum peak integral for reflections I/sig<=    100 - raw:    417422 lp-corr:     93180
Maximum peak integral for reflections I/sig<=  10000 - raw:   1859114 lp-corr:    418732
PROFFITPEAK - Finished at Mon May 08 20:52:46 2017
PROFFITMAIN - Started at Mon May 08 20:52:46 2017
OTKP changes: 1183 2 7 5 
OTKP changes: 1183 2 7 5 
OTKP changes: 1183 2 7 5 
   No constraint
   UB - matrix:
       0.095106    0.057485   -0.043820   (  0.000022    0.000023    0.000008 )
      -0.067592   -0.138602   -0.029758   (  0.000024    0.000025    0.000009 )
      -0.141384    0.105008   -0.015262   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033603   -0.000011    0.000002   (  0.000008    0.000006    0.000002 )
      -0.000011    0.033542    0.000003   (  0.000006    0.000009    0.000002 )
       0.000002    0.000003    0.003039   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095106    0.057485   -0.043820   (  0.000022    0.000023    0.000008 )
      -0.067592   -0.138602   -0.029758   (  0.000024    0.000025    0.000009 )
      -0.141384    0.105008   -0.015262   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033575    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033575    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000001 )
UB fit with 1183 obs out of 1187 (total:1187,skipped:0) (99.66%)
    unit cell:
       3.8694(5)  3.8729(5) 12.8673(18)       
      90.017(11) 90.009(11) 89.981(11)  
      V = 192.82(4) 
    unit cell:
       3.87134(14)  3.87134(14) 12.8659(11)       
      90.0         90.0         90.0        
      V = 192.825(19) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed

*** 3D integration started - run 8 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
UB fit with 38 obs out of 38 (total:38,skipped:0) (100.00%)
   UB - matrix:
       0.094980    0.058034   -0.043776   (  0.000073    0.000169    0.000030 )
      -0.067853   -0.138349   -0.030108   (  0.000093    0.000216    0.000038 )
      -0.140824    0.105090   -0.015211   (  0.000062    0.000144    0.000026 )
   M - matrix:
       0.033457    0.000100    0.000027   (  0.000026    0.000033    0.000007 )
       0.000100    0.033552    0.000026   (  0.000033    0.000070    0.000012 )
       0.000027    0.000026    0.003054   (  0.000007    0.000012    0.000004 )
    unit cell:
       3.878(2)  3.872(3) 12.835(9)       
      90.15(6)  90.15(5)  90.17(6)  
      V = 192.7(2) 
OTKP changes: 38 1 1 1 
OTKP changes: 38 1 1 1 
OTKP changes: 38 1 1 1 
   No constraint
   UB - matrix:
       0.094998    0.057439   -0.043801   (  0.000064    0.000148    0.000026 )
      -0.067758   -0.137848   -0.030052   (  0.000092    0.000212    0.000038 )
      -0.140854    0.105308   -0.015172   (  0.000061    0.000140    0.000025 )
   M - matrix:
       0.033456   -0.000036    0.000012   (  0.000024    0.000032    0.000006 )
      -0.000036    0.033391    0.000029   (  0.000032    0.000068    0.000011 )
       0.000012    0.000029    0.003052   (  0.000006    0.000011    0.000003 )
   Constraint
   UB - matrix:
       0.094998    0.057439   -0.043801   (  0.000064    0.000148    0.000026 )
      -0.067758   -0.137848   -0.030052   (  0.000092    0.000212    0.000038 )
      -0.140854    0.105308   -0.015172   (  0.000061    0.000140    0.000025 )
   M - matrix:
       0.033449    0.000000    0.000000   (  0.000018    0.000000    0.000000 )
       0.000000    0.033449    0.000000   (  0.000000    0.000018    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000003 )
UB fit with 38 obs out of 38 (total:38,skipped:0) (100.00%)
    unit cell:
       3.878(2)  3.882(3) 12.840(8)       
      90.16(6)  90.07(5)  89.94(5)  
      V = 193.3(2) 
    unit cell:
       3.8777(10)  3.8777(10) 12.853(5)       
      90.0        90.0        90.0      
      V = 193.27(11) 
Run 8 Omega scan: (-87.000 - -62.000,25 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 284 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 8) *******
   No constraint
   UB - matrix:
       0.094998    0.057439   -0.043801   (  0.000064    0.000148    0.000026 )
      -0.067758   -0.137848   -0.030052   (  0.000092    0.000212    0.000038 )
      -0.140854    0.105308   -0.015172   (  0.000061    0.000140    0.000025 )
   M - matrix:
       0.033456   -0.000036    0.000012   (  0.000024    0.000032    0.000006 )
      -0.000036    0.033391    0.000029   (  0.000032    0.000068    0.000011 )
       0.000012    0.000029    0.003052   (  0.000006    0.000011    0.000003 )
   Constraint
   UB - matrix:
       0.094998    0.057439   -0.043801   (  0.000064    0.000148    0.000026 )
      -0.067758   -0.137848   -0.030052   (  0.000092    0.000212    0.000038 )
      -0.140854    0.105308   -0.015172   (  0.000061    0.000140    0.000025 )
   M - matrix:
       0.033449    0.000000    0.000000   (  0.000018    0.000000    0.000000 )
       0.000000    0.033449    0.000000   (  0.000000    0.000018    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000003 )
UB fit with 38 obs out of 38 (total:38,skipped:0) (100.00%)
    unit cell:
       3.878(2)  3.882(3) 12.840(8)       
      90.16(6)  90.07(5)  89.94(5)  
      V = 193.3(2) 
    unit cell:
       3.8777(10)  3.8777(10) 12.853(5)       
      90.0        90.0        90.0      
      V = 193.27(11) 
*** End best per run unit cell (run 8) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095183    0.057557   -0.043869   (  0.000022    0.000023    0.000008 )
      -0.067684   -0.138811   -0.029794   (  0.000026    0.000027    0.000010 )
      -0.141559    0.105108   -0.015266   (  0.000022    0.000024    0.000009 )
   M - matrix:
       0.033680   -0.000005    0.000002   (  0.000008    0.000006    0.000002 )
      -0.000005    0.033629    0.000006   (  0.000006    0.000009    0.000002 )
       0.000002    0.000006    0.003045   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095183    0.057557   -0.043869   (  0.000022    0.000023    0.000008 )
      -0.067684   -0.138811   -0.029794   (  0.000026    0.000027    0.000010 )
      -0.141559    0.105108   -0.015266   (  0.000022    0.000024    0.000009 )
   M - matrix:
       0.033650    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033650    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000001 )
UB fit with 1184 obs out of 1187 (total:1187,skipped:0) (99.75%)
    unit cell:
       3.8650(5)  3.8679(6) 12.8535(19)       
      90.034(12) 90.011(11) 89.991(11)  
      V = 192.15(5) 
    unit cell:
       3.8669(2)  3.8669(2) 12.8500(17)       
      90.0       90.0       90.0        
      V = 192.15(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
3634 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:52:48 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - -62.000,25 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1616.4406 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-19397.2891 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      245     626     912    1132    1292    1768    2411    3054    3453    3605    3633
Percent      6.7    17.2    25.1    31.2    35.6    48.7    66.4    84.1    95.0    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3630     99.89 (completely separated)
 10- 20            4      0.11
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3634    100.00%
Overall                   0.12% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    436256           363       1041229.07          71.60     100.00
    433516-    194267           363        289965.81          35.57     100.00
    193930-    109852           363        142931.96          23.17     100.00
    109638-     64639           363         84678.91          15.90     100.00
     64637-     37685           363         49778.59          10.55     100.00
     37683-     21827           363         29302.54           7.29      96.42
     21750-     11230           363         16075.83           4.51      65.84
     11195-      5408           363          7936.91           2.31      23.42
      5400-      1340           363          3352.11           1.06       3.31
      1340-    -19397           366         -1596.81          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -19397          3633        166226.80          17.15      68.84
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           363        532030.33          46.64       87.33
      1.87-      1.60           363        239895.61          27.38       83.20
      1.60-      1.34           363        238611.96          22.40       85.67
      1.34-      1.20           363        112211.32          14.85       69.97
      1.20-      1.10           363        190714.75          21.78       83.75
      1.10-      1.02           363        119192.83          14.23       84.02
      1.02-      0.93           363         75231.62           8.33       60.33
      0.93-      0.87           363         57541.07           6.67       49.59
      0.87-      0.82           363         64426.44           5.81       49.04
      0.82-      0.71           366         33508.87           3.53       35.79
------------------------------------------------------------------------------------
      6.41-      0.71          3633        166226.80          17.15       68.84
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:52:48 2017
Sorting 3633 observations
123 unique observations with >     7.00 F2/sig(F2)
3633 observations in 8 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      23     668
Total number of frames 668
Maximum number of 123 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
3633 observations in 8 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
    8       0       3     115
Total number of frames 115
Number of detector regions 16
Observations within the detector region: min=123 (region #14), max=350 (region #7), average=227.1
1983 observations >     7.00 F2/sig(F2)
1983 observations in 8 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
    8       0       3     115
Total number of frames 115
Observations within the detector region: min=64 (region #14), max=187 (region #7), average=123.9
Removing 'redundancy=1' reflections
Average redundancy: 13.7 (Out of 1983 removed 8 = 1975, unique = 144)
1975 observations in 8 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
    8       0       3     115
Total number of frames 115
Observations within the detector region: min=64 (region #14), max=187 (region #7), average=123.4
144 unique data precomputed (should be 144)
144 unique data with 1975 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 13.7 (Out of 1975 removed 0 = 1975, unique = 144)
144 unique data precomputed (should be 144)
144 unique data with 1975 observations
RMS deviation of equivalent data = 0.33857
Rint = 0.18687
12 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.16991,  wR=   0.30265
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.17597,  wR=   0.30566,  Acormin=0.840,  Acormax=1.211, Acor_av=0.947
 F test:    Probability=0.000, F=     0.930
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.17446,  wR=   0.30408,  Acormin=0.793,  Acormax=1.243, Acor_av=0.948
 F test:    Probability=0.000, F=     0.944
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.16954,  wR=   0.29292,  Acormin=0.506,  Acormax=1.670, Acor_av=0.837
 F test:    Probability=0.000, F=     0.997
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.16804,  wR=   0.29023,  Acormin=0.463,  Acormax=1.632, Acor_av=0.828
 F test:    Probability=0.606, F=     1.013
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.17271,  wR=   0.29297,  Acormin=0.396,  Acormax=1.706, Acor_av=0.746
 F test:    Probability=0.000, F=     0.955
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.16809,  wR=   0.28227,  Acormin=0.328,  Acormax=2.134, Acor_av=0.754
 F test:    Probability=0.555, F=     1.007
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.16706,  wR=   0.27983,  Acormin=0.325,  Acormax=2.111, Acor_av=0.752
 F test:    Probability=0.642, F=     1.017
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.17202,  wR=   0.28044,  Acormin=0.283,  Acormax=2.057, Acor_av=0.700
 F test:    Probability=0.000, F=     0.956
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.20853,  wR=   0.31698,  Acormin=0.076,  Acormax=2.100, Acor_av=0.442
 F test:    Probability=0.000, F=     0.646
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.16032,  wR=   0.26785,  Acormin=0.248,  Acormax=2.260, Acor_av=0.678
 F test:    Probability=0.974, F=     1.096
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.17575,  wR=   0.27279,  Acormin=0.122,  Acormax=1.766, Acor_av=0.597
 F test:    Probability=0.000, F=     0.910
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.12919,  wR=   0.23573,  Acormin=0.097,  Acormax=0.387, Acor_av=0.188
 F test:    Probability=1.000, F=     1.678
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.12607,  wR=   0.23002,  Acormin=0.094,  Acormax=0.389, Acor_av=0.193
 F test:    Probability=1.000, F=     1.751
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.12380,  wR=   0.22518,  Acormin=0.099,  Acormax=0.441, Acor_av=0.199
 F test:    Probability=1.000, F=     1.801

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.20117
There are 115 active scales (one needs to be fixed)
Refinement control: frame scale #48 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00450
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 143 pars with 10296 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.33857
Using Levenberg-Marquardt:    0.00010
New wR=   0.22976
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18687 with corrections    0.14980
Rint for all data:        0.20117 with corrections    0.16510
10 observations identified as outliers and rejected
Cycle 2
wR=   0.19432
Using Levenberg-Marquardt:    0.00001
New wR=   0.18960
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17455 with corrections    0.14112
Rint for all data:        0.20117 with corrections    0.16600
1 observations identified as outliers and rejected
Cycle 3
wR=   0.18915
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
New wR=   0.94302
Using Levenberg-Marquardt:    0.01000
New wR=   0.18582
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17356 with corrections    0.13863
Rint for all data:        0.20117 with corrections    0.16536
1 observations identified as outliers and rejected
Cycle 4
wR=   0.18249
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    1.00000
New wR=   0.17847
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17115 with corrections    0.12905
Rint for all data:        0.20117 with corrections    0.15788
0 observations identified as outliers and rejected
Cycle 5
wR=   0.17847
Using Levenberg-Marquardt:    0.10000
New wR=   0.18803
Using Levenberg-Marquardt:    1.00000
New wR=   0.17663
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.17115 with corrections    0.12565
Rint for all data:        0.20117 with corrections    0.15479
0 observations identified as outliers and rejected
Final wR=   0.17663
Final frame scales: Min=  0.6751 Max=  1.8317
Final detector scales: Min=  0.9007 Max=  1.0065
Final absorption correction factors: Amin=  0.5812 Amax=  1.5504
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-35468.1719 max=4414254.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=393.2451 max=29241.5293

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/8 frame:2/111
3633 reflections read from tmp file
732 reflections are rejected (720 as outliers, 12 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     19     12     18     14     12     12     11     11    162

Initial Chi^2=   2.32133
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.91064
Current error model SIG(F2)^2 = 332.16*I_RAW +  33.70*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97403
Current error model SIG(F2)^2 = 265.17*I_RAW +  70.67*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99640
Current error model SIG(F2)^2 = 250.85*I_RAW +  78.06*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99932
Current error model SIG(F2)^2 = 248.44*I_RAW +  79.71*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99986
Current error model SIG(F2)^2 = 247.97*I_RAW +  80.05*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99986
Final error model SIG(F2)^2 = 247.97*I_RAW +  80.05*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4414254-    416806           363        949321.94          29.87     100.00
    416352-    188896           363        278347.77          15.06     100.00
    188577-    104531           363        135022.32          10.24     100.00
    104226-     60165           363         82003.36           7.33     100.00
     60154-     36341           363         47993.79           5.28      97.52
     36332-     21929           363         28687.47           4.09      74.38
     21910-     10919           363         16127.08           2.90      37.47
     10916-      5261           363          7809.35           1.85       6.06
      5221-      1329           363          3280.07           1.07       0.28
      1316-    -35468           366         -1865.93          -0.37       0.00
------------------------------------------------------------------------------------
   4414254-    -35468          3633        154543.46           7.73      61.52
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           363        481122.96          19.85       85.40
      1.87-      1.60           363        228559.54          11.90       76.03
      1.60-      1.34           363        224801.04           9.93       77.69
      1.34-      1.20           363        105801.63           6.72       63.36
      1.20-      1.10           363        177649.35           9.65       79.61
      1.10-      1.02           363        111219.11           6.61       71.90
      1.02-      0.93           363         73910.99           4.11       52.07
      0.93-      0.87           363         53640.68           3.39       44.35
      0.87-      0.82           363         57869.67           3.06       38.02
      0.82-      0.71           366         31873.40           2.08       27.05
------------------------------------------------------------------------------------
      6.41-      0.71          3633        154543.46           7.73       61.52
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           363        481122.96          19.85       85.40
      6.41-      1.60           726        354841.25          15.88       80.72
      6.41-      1.34          1089        311494.51          13.89       79.71
      6.41-      1.20          1452        260071.29          12.10       75.62
      6.41-      1.10          1815        243586.90          11.61       76.42
      6.41-      1.02          2178        221525.60          10.78       75.67
      6.41-      0.93          2541        200437.80           9.83       72.29
      6.41-      0.87          2904        182088.16           9.02       68.80
      6.41-      0.82          3267        168286.11           8.36       65.38
      6.41-      0.71          3633        154543.46           7.73       61.52
------------------------------------------------------------------------------------
      6.41-      0.71          3633        154543.46           7.73       61.52
 
Scale applied to data: s=0.227 (maximum obs:4414254.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.155; Rsigma      0.073:  data 3633  -> merged 283
With outlier rejection...
Rint      0.134; Rsigma      0.073:  data 3587  -> merged 283
Rejected total: 46, method kkm 33, method Blessing 13

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.850), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713630, 6.424987


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.84 -    1.87       20       21    20.00    95.24      400
   1.85 -    1.44       21       21    24.76   100.00      520
   1.43 -    1.24       21       21    19.19   100.00      403
   1.23 -    1.14       21       21    18.90   100.00      397
   1.12 -    1.04       21       21    16.67   100.00      350
   1.04 -    0.96       21       21    13.33   100.00      280
   0.96 -    0.92       21       21    11.86   100.00      249
   0.92 -    0.88       21       21    11.48   100.00      241
   0.88 -    0.85       21       21    10.90   100.00      229
   0.84 -    0.80       29       29    10.17   100.00      295
 ---------------------------------------------------------------
  12.84 -    0.80      217      218    15.50    99.54     3364
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:52:49 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864953   3.867887  12.853459  90.0343  90.0113  89.9914 

    3587 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.68


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1789   1797   1762   1801   2674   2402   2410   3587


N (int>3sigma) =      0   1094   1114   1180    993   1694   1462   1460   2200


Mean intensity =    0.0   35.6   35.0   24.7   15.0   31.8   36.0   35.9   34.8


Mean int/sigma =    0.0    7.9    7.9    7.0    4.8    7.6    7.7    7.7    7.7

Lattice type: P chosen          Volume:       192.15

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.868   12.853   89.97   89.99   89.99 

Niggli form:     a.a =    14.938      b.b =    14.961      c.c =   165.211
                 b.c =     0.030      a.c =     0.010      a.b =     0.002 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.039    TETRAGONAL P-lattice R(int) = 0.134 [  3304] Vol =    192.1
Cell:    3.865   3.868  12.853   89.97   89.99   89.99    Volume:       192.15
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.039  ORTHORHOMBIC C-lattice R(int) = 0.134 [  3261] Vol =    384.3
Cell:    5.468   5.468  12.853   89.98   89.97   89.96    Volume:       384.30
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.031  ORTHORHOMBIC P-lattice R(int) = 0.132 [  3243] Vol =    192.1
Cell:    3.865   3.868  12.853   89.97   89.99   89.99    Volume:       192.15
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.030    MONOCLINIC C-lattice R(int) = 0.132 [  3032] Vol =    192.1
Cell:    5.468   5.468  12.853   89.98   90.03   90.04    Volume:       384.30
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.031    MONOCLINIC C-lattice R(int) = 0.132 [  3032] Vol =    192.1
Cell:    5.468   5.468  12.853   90.02   90.03   89.96    Volume:       384.30
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.030    MONOCLINIC P-lattice R(int) = 0.130 [  3020] Vol =    192.1
Cell:    3.865   3.868  12.853   90.03   90.01   89.99    Volume:       192.15
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.031    MONOCLINIC P-lattice R(int) = 0.131 [  3066] Vol =    192.1
Cell:    3.865  12.853   3.868   89.97   90.01   90.01    Volume:       192.15
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.010    MONOCLINIC P-lattice R(int) = 0.129 [  3017] Vol =    192.1
Cell:    3.868   3.865  12.853   90.01   90.03   89.99    Volume:       192.15
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.125 [  2641] Vol =    192.1
Cell:    3.865   3.868  12.853   89.97   89.99   89.99    Volume:       192.15
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1789   1797   1762   1801   2674   2410   2402   3587


N (int>3sigma) =      0   1094   1114   1180    993   1694   1460   1462   2200


Mean intensity =    0.0   35.6   35.0   24.7   15.0   31.8   35.9   36.0   34.8


Mean int/sigma =    0.0    7.9    7.9    7.0    4.8    7.6    7.7    7.7    7.7


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.068 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        41    64    95    28   602   562   572   386
 N I>3s   24    40     0     0   446   364   352   227
 <I>    56.6  47.6   0.1   0.1  33.4  41.0  19.0  28.4
 <I/s>   8.4   9.5   0.2   0.2   9.3   9.6   5.7   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.134     3220
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.135     3292

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864953   3.867887  12.853459  89.9657  89.9887  89.9914
ZERR    1.00   0.000524   0.000566   0.001873   0.0119   0.0114   0.0114
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3540632-  301577      494      478       28   17.1    791518.77    26.81    0.105    0.126
   299417-  116716      413      404       28   14.4    202323.73    12.27    0.152    0.177
   116203-   81346      436      425       28   15.2    103578.13     8.50    0.184    0.208
    79485-   44292      343      340       28   12.1     57511.94     5.99    0.221    0.247
    44144-   29342      369      368       28   13.1     35858.74     4.31    0.259    0.330
    29062-   16762      359      359       28   12.8     22954.60     3.34    0.304    0.351
    16426-    8056      298      297       28   10.6     11975.18     2.27    0.325    0.434
     7792-    3671      320      319       28   11.4      5814.62     1.48    0.413    0.594
     3569-     696      318      317       28   11.3      2091.14     0.59    0.793    1.375
      566-   -5036      283      280       31    9.0      -164.00    -0.00    0.978    4.802
------------------------------------------------------------------------------------------
  3540632-   -5036     3633     3587      283   12.7    153645.02     7.68    0.134    0.166
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      589      582       28            20.8    397422.48    17.33    0.107    0.132     0.034
1.67-1.28      627      618       28            22.1    180259.51     8.95    0.115    0.125     0.062
1.27-1.12      544      538       28            19.2    151510.39     8.21    0.148    0.189     0.079
1.10-1.02      459      456       28            16.3    109943.89     6.75    0.183    0.227     0.106
1.01-0.93      334      333       28            11.9     78518.39     4.21    0.222    0.229     0.136
0.93-0.88      333      326       28            11.6     47906.58     3.25    0.203    0.263     0.193
0.88-0.83      313      312       29            10.8     69387.29     3.42    0.130    0.134     0.149
0.83-0.78      252      251       28             9.0     33043.61     2.08    0.253    0.328     0.259
0.78-0.76      102       96       28             3.4     28655.24     2.12    0.215    0.201     0.306
0.76-0.71       80       75       30             2.5     30927.85     2.20    0.179    0.190     0.277
------------------------------------------------------------------------------------------------------
 inf-0.71     3633     3587      283            12.7    153645.02     7.68    0.134    0.166     0.073
 inf-0.80     3399     3364      217            15.5    162017.90     8.05    0.133    0.163     0.070
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      582       29       28   96.6     20.8    397422.48    81.04    0.107    0.008
1.67-1.28      618       28       28  100.0     22.1    180259.51    40.35    0.115    0.014
1.27-1.12      538       28       28  100.0     19.2    151510.39    34.81    0.148    0.021
1.10-1.02      456       28       28  100.0     16.3    109943.89    26.67    0.183    0.028
1.01-0.93      333       28       28  100.0     11.9     78518.39    14.29    0.222    0.039
0.93-0.88      326       28       28  100.0     11.6     47906.58    11.13    0.203    0.061
0.88-0.83      312       29       29  100.0     10.8     69387.29    10.64    0.130    0.042
0.83-0.78      251       28       28  100.0      9.0     33043.61     6.40    0.253    0.098
0.78-0.76       96       28       28  100.0      3.4     28655.24     4.04    0.215    0.165
0.76-0.71       75       51       30   58.8      2.5     30927.85     3.86    0.179    0.167
--------------------------------------------------------------------------------------------
 inf-0.71     3587      306      283   92.5     12.7    153645.02    32.61    0.134    0.029
 inf-0.80     3364      218      217   99.5     15.5    162017.90    34.49    0.133    0.022
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095183    0.057557   -0.043869   (  0.000022    0.000023    0.000008 )
      -0.067684   -0.138811   -0.029794   (  0.000026    0.000027    0.000010 )
      -0.141559    0.105108   -0.015266   (  0.000022    0.000024    0.000009 )
   M - matrix:
       0.033680   -0.000005    0.000002   (  0.000008    0.000006    0.000002 )
      -0.000005    0.033629    0.000006   (  0.000006    0.000009    0.000002 )
       0.000002    0.000006    0.003045   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095183    0.057557   -0.043869   (  0.000022    0.000023    0.000008 )
      -0.067684   -0.138811   -0.029794   (  0.000026    0.000027    0.000010 )
      -0.141559    0.105108   -0.015266   (  0.000022    0.000024    0.000009 )
   M - matrix:
       0.033650    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033650    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003047   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8650(5)  3.8679(6) 12.8535(19)       
      90.034(12) 90.011(11) 89.991(11)  
      V = 192.15(5) 
    unit cell:
       3.8669(2)  3.8669(2) 12.8500(17)       
      90.0       90.0       90.0        
      V = 192.15(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - -62.000,25 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1616.4406 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-19397.2891 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      490    1252    1824    2264    2584    3536    4822    6108    6906    7210    7266
Percent      6.7    17.2    25.1    31.2    35.6    48.7    66.4    84.1    95.0    99.2   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3630     99.89 (completely separated)
 10- 20            4      0.11
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3634    100.00%
Overall                   0.12% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    436256           363       1041229.07          71.60     100.00
    433516-    194267           363        289965.81          35.57     100.00
    193930-    109852           363        142931.96          23.17     100.00
    109638-     64639           363         84678.91          15.90     100.00
     64637-     37685           363         49778.59          10.55     100.00
     37683-     21827           363         29302.54           7.29      96.42
     21750-     11230           363         16075.83           4.51      65.84
     11195-      5408           363          7936.91           2.31      23.42
      5400-      1340           363          3352.11           1.06       3.31
      1340-    -19397           366         -1596.81          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -19397          3633        166226.80          17.15      68.84
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           363        532030.33          46.64       87.33
      1.87-      1.60           363        239895.61          27.38       83.20
      1.60-      1.34           363        238611.96          22.40       85.67
      1.34-      1.20           363        112211.32          14.85       69.97
      1.20-      1.10           363        190714.75          21.78       83.75
      1.10-      1.02           363        119192.83          14.23       84.02
      1.02-      0.93           363         75231.62           8.33       60.33
      0.93-      0.87           363         57541.07           6.67       49.59
      0.87-      0.82           363         64426.44           5.81       49.04
      0.82-      0.71           366         33508.87           3.53       35.79
------------------------------------------------------------------------------------
      6.41-      0.71          3633        166226.80          17.15       68.84
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:52:50 2017
Sorting 3633 observations
92 unique observations with >     7.00 F2/sig(F2)
3633 observations in 8 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      23     668
Total number of frames 668
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
3633 observations in 8 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       8      50
    5       0       8      59
    6       0      12      72
    7       0      12      85
    8       0       2      88
Total number of frames 88
Number of detector regions 16
Observations within the detector region: min=123 (region #14), max=350 (region #7), average=227.1
1983 observations >     7.00 F2/sig(F2)
1983 observations in 8 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0       2      86
Total number of frames 86
Observations within the detector region: min=64 (region #14), max=187 (region #7), average=123.9
Removing 'redundancy=1' reflections
Average redundancy: 18.1 (Out of 1983 removed 6 = 1977, unique = 109)
1977 observations in 8 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0       2      86
Total number of frames 86
Observations within the detector region: min=64 (region #14), max=187 (region #7), average=123.6
109 unique data precomputed (should be 109)
109 unique data with 1977 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 18.1 (Out of 1977 removed 0 = 1977, unique = 109)
109 unique data precomputed (should be 109)
109 unique data with 1977 observations
RMS deviation of equivalent data = 0.34504
Rint = 0.18773
12 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.17080,  wR=   0.30403
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.17644,  wR=   0.30701,  Acormin=0.843,  Acormax=1.209, Acor_av=0.949
 F test:    Probability=0.000, F=     0.934
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.17539,  wR=   0.30552,  Acormin=0.797,  Acormax=1.240, Acor_av=0.949
 F test:    Probability=0.000, F=     0.944
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.17175,  wR=   0.29530,  Acormin=0.502,  Acormax=1.655, Acor_av=0.840
 F test:    Probability=0.000, F=     0.981
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.17020,  wR=   0.29253,  Acormin=0.457,  Acormax=1.622, Acor_av=0.829
 F test:    Probability=0.000, F=     0.998
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.17569,  wR=   0.29599,  Acormin=0.387,  Acormax=1.726, Acor_av=0.744
 F test:    Probability=0.000, F=     0.933
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.16986,  wR=   0.28501,  Acormin=0.339,  Acormax=2.141, Acor_av=0.755
 F test:    Probability=0.000, F=     0.996
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.16830,  wR=   0.28234,  Acormin=0.342,  Acormax=2.117, Acor_av=0.753
 F test:    Probability=0.611, F=     1.013
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.17408,  wR=   0.28364,  Acormin=0.297,  Acormax=2.069, Acor_av=0.697
 F test:    Probability=0.000, F=     0.943
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.21086,  wR=   0.32113,  Acormin=0.063,  Acormax=2.104, Acor_av=0.438
 F test:    Probability=0.000, F=     0.639
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.16174,  wR=   0.26971,  Acormin=0.234,  Acormax=2.256, Acor_av=0.676
 F test:    Probability=0.965, F=     1.089
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.17841,  wR=   0.27495,  Acormin=0.112,  Acormax=1.757, Acor_av=0.593
 F test:    Probability=0.000, F=     0.893
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.13019,  wR=   0.23676,  Acormin=0.094,  Acormax=0.377, Acor_av=0.182
 F test:    Probability=1.000, F=     1.671
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.12680,  wR=   0.23095,  Acormin=0.090,  Acormax=0.381, Acor_av=0.187
 F test:    Probability=1.000, F=     1.751
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.12425,  wR=   0.22625,  Acormin=0.097,  Acormax=0.435, Acor_av=0.192
 F test:    Probability=1.000, F=     1.808

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.20242
There are 86 active scales (one needs to be fixed)
Refinement control: frame scale #34 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00450
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 114 pars with 6555 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.34504
Using Levenberg-Marquardt:    0.00010
New wR=   0.24817
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18773 with corrections    0.16089
Rint for all data:        0.20242 with corrections    0.17632
10 observations identified as outliers and rejected
Cycle 2
wR=   0.21196
Using Levenberg-Marquardt:    0.00001
New wR=   0.20076
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17549 with corrections    0.14041
Rint for all data:        0.20242 with corrections    0.16589
4 observations identified as outliers and rejected
Cycle 3
wR=   0.19191
Using Levenberg-Marquardt:    0.00000
New wR=   0.18563
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17162 with corrections    0.13164
Rint for all data:        0.20242 with corrections    0.16055
2 observations identified as outliers and rejected
Cycle 4
wR=   0.18151
Using Levenberg-Marquardt:    0.00000
New wR=   0.18069
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17060 with corrections    0.13128
Rint for all data:        0.20242 with corrections    0.16086
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18069
Using Levenberg-Marquardt:    0.00000
New wR=   0.17978
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.17060 with corrections    0.13060
Rint for all data:        0.20242 with corrections    0.16039
0 observations identified as outliers and rejected
Final wR=   0.17978
Final frame scales: Min=  0.7101 Max=  1.8634
Final detector scales: Min=  0.8711 Max=  1.0000
Final absorption correction factors: Amin=  0.4364 Amax=  1.6601
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-21979.6445 max=4246351.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=397.3488 max=25790.2734

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/8 frame:2/111
3633 reflections read from tmp file
761 reflections are rejected (753 as outliers, 8 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      6      5     10     20      9      8      7      9    124

Initial Chi^2=   2.08108
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.97722
Current error model SIG(F2)^2 = 264.19*I_RAW +  54.84*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99091
Current error model SIG(F2)^2 = 241.67*I_RAW +  73.29*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99835
Current error model SIG(F2)^2 = 235.93*I_RAW +  77.18*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99967
Current error model SIG(F2)^2 = 234.80*I_RAW +  78.01*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99993
Current error model SIG(F2)^2 = 234.57*I_RAW +  78.19*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99993
Final error model SIG(F2)^2 = 234.57*I_RAW +  78.19*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4246351-    421462           363        959732.20          30.60     100.00
    420966-    187565           363        279872.97          15.56     100.00
    187561-    105865           363        136492.60          10.53     100.00
    105777-     60916           363         83223.73           7.60     100.00
     60898-     36464           363         47680.71           5.37      98.90
     36450-     21544           363         28715.15           4.21      77.13
     21506-     10990           363         16064.98           2.95      38.57
     10982-      5359           363          7947.09           1.90       7.44
      5337-      1307           363          3334.86           1.09       0.55
      1284-    -21980           366         -1707.46          -0.38       0.00
------------------------------------------------------------------------------------
   4246351-    -21980          3633        156005.34           7.94      62.21
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           363        488099.56          20.40       85.95
      1.87-      1.60           363        233839.74          12.23       76.31
      1.60-      1.34           363        226102.84          10.21       79.34
      1.34-      1.20           363        105264.49           6.91       63.64
      1.20-      1.10           363        178048.28           9.92       79.61
      1.10-      1.02           363        112597.47           6.79       73.55
      1.02-      0.93           363         73536.81           4.22       52.62
      0.93-      0.87           363         53939.60           3.48       44.35
      0.87-      0.82           363         57663.96           3.14       38.84
      0.82-      0.71           366         31985.62           2.13       28.14
------------------------------------------------------------------------------------
      6.41-      0.71          3633        156005.34           7.94       62.21
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           363        488099.56          20.40       85.95
      6.41-      1.60           726        360969.65          16.32       81.13
      6.41-      1.34          1089        316014.05          14.28       80.53
      6.41-      1.20          1452        263326.66          12.44       76.31
      6.41-      1.10          1815        246270.98          11.93       76.97
      6.41-      1.02          2178        223992.06          11.08       76.40
      6.41-      0.93          2541        202498.45          10.10       73.00
      6.41-      0.87          2904        183928.60           9.27       69.42
      6.41-      0.82          3267        169899.19           8.59       66.02
      6.41-      0.71          3633        156005.34           7.94       62.21
------------------------------------------------------------------------------------
      6.41-      0.71          3633        156005.34           7.94       62.21
 
Scale applied to data: s=0.235 (maximum obs:4246351.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.160; Rsigma      0.071:  data 3633  -> merged 207
With outlier rejection...
Rint      0.143; Rsigma      0.071:  data 3606  -> merged 207
Rejected total: 27, method kkm 9, method Blessing 18

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.850), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713630, 6.424990


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.84 -    2.14       15       16    18.93    93.75      284
   2.08 -    1.60       16       16    29.56   100.00      473
   1.55 -    1.29       16       16    26.31   100.00      421
   1.28 -    1.18       16       16    26.50   100.00      424
   1.17 -    1.07       16       16    21.63   100.00      346
   1.06 -    0.97       16       16    22.56   100.00      361
   0.97 -    0.93       16       16    17.13   100.00      274
   0.93 -    0.88       16       16    15.19   100.00      243
   0.88 -    0.84       16       16    16.94   100.00      271
   0.84 -    0.80       19       19    14.58   100.00      277
 ---------------------------------------------------------------
  12.84 -    0.80      162      163    20.83    99.39     3374
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:52:49 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.864953   3.867887  12.853459  90.0343  90.0113  89.9914 

    3587 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.68


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1789   1797   1762   1801   2674   2402   2410   3587


N (int>3sigma) =      0   1094   1114   1180    993   1694   1462   1460   2200


Mean intensity =    0.0   35.6   35.0   24.7   15.0   31.8   36.0   35.9   34.8


Mean int/sigma =    0.0    7.9    7.9    7.0    4.8    7.6    7.7    7.7    7.7

Lattice type: P chosen          Volume:       192.15

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.868   12.853   89.97   89.99   89.99 

Niggli form:     a.a =    14.938      b.b =    14.961      c.c =   165.211
                 b.c =     0.030      a.c =     0.010      a.b =     0.002 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.039    TETRAGONAL P-lattice R(int) = 0.134 [  3304] Vol =    192.1
Cell:    3.865   3.868  12.853   89.97   89.99   89.99    Volume:       192.15
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.039  ORTHORHOMBIC C-lattice R(int) = 0.134 [  3261] Vol =    384.3
Cell:    5.468   5.468  12.853   89.98   89.97   89.96    Volume:       384.30
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.031  ORTHORHOMBIC P-lattice R(int) = 0.132 [  3243] Vol =    192.1
Cell:    3.865   3.868  12.853   89.97   89.99   89.99    Volume:       192.15
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.030    MONOCLINIC C-lattice R(int) = 0.132 [  3032] Vol =    192.1
Cell:    5.468   5.468  12.853   89.98   90.03   90.04    Volume:       384.30
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.031    MONOCLINIC C-lattice R(int) = 0.132 [  3032] Vol =    192.1
Cell:    5.468   5.468  12.853   90.02   90.03   89.96    Volume:       384.30
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.030    MONOCLINIC P-lattice R(int) = 0.130 [  3020] Vol =    192.1
Cell:    3.865   3.868  12.853   90.03   90.01   89.99    Volume:       192.15
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.031    MONOCLINIC P-lattice R(int) = 0.131 [  3066] Vol =    192.1
Cell:    3.865  12.853   3.868   89.97   90.01   90.01    Volume:       192.15
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.010    MONOCLINIC P-lattice R(int) = 0.129 [  3017] Vol =    192.1
Cell:    3.868   3.865  12.853   90.01   90.03   89.99    Volume:       192.15
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.125 [  2641] Vol =    192.1
Cell:    3.865   3.868  12.853   89.97   89.99   89.99    Volume:       192.15
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1789   1797   1762   1801   2674   2410   2402   3587


N (int>3sigma) =      0   1094   1114   1180    993   1694   1460   1462   2200


Mean intensity =    0.0   35.6   35.0   24.7   15.0   31.8   35.9   36.0   34.8


Mean int/sigma =    0.0    7.9    7.9    7.0    4.8    7.6    7.7    7.7    7.7


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.068 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        41    64    95    28   602   562   572   386
 N I>3s   24    40     0     0   446   364   352   227
 <I>    56.6  47.6   0.1   0.1  33.4  41.0  19.0  28.4
 <I/s>   8.4   9.5   0.2   0.2   9.3   9.6   5.7   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.134     3220
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.135     3292

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.864953   3.867887  12.853459  89.9657  89.9887  89.9914
ZERR    1.00   0.000524   0.000566   0.001873   0.0119   0.0114   0.0114
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3606047-  301836      523      504       25   20.2    776942.60    26.86    0.113    0.134
   275761-  113636      500      496       25   19.8    178136.56    11.66    0.164    0.211
   113079-   56249      477      474       25   19.0     88456.00     7.95    0.224    0.286
    56059-   29716      533      533       25   21.3     41800.82     4.83    0.253    0.319
    29442-   15011      448      447       25   17.9     21862.07     3.42    0.273    0.336
    14996-    6464      345      345       25   13.8      9794.21     1.94    0.342    0.473
     6299-    1982      399      399       25   16.0      3868.56     1.10    0.579    0.907
     1908-   -3347      408      408       32   12.8       380.34     0.14    0.950    3.960
------------------------------------------------------------------------------------------
  3606047-   -3347     3633     3606      207   17.4    155017.43     7.86    0.143    0.175
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      562      559       25            22.4    382379.72    17.35    0.106    0.128     0.033
1.69-1.27      675      665       25            26.6    203876.27     9.73    0.132    0.138     0.057
1.26-1.07      647      640       25            25.6    144867.68     8.31    0.163    0.209     0.081
1.07-0.96      529      527       25            21.1    108265.43     6.13    0.199    0.252     0.106
0.96-0.89      406      403       25            16.1     57348.03     3.70    0.227    0.294     0.169
0.89-0.83      401      401       25            16.0     60089.24     3.19    0.167    0.189     0.159
0.82-0.77      271      271       25            10.8     27275.61     1.89    0.278    0.342     0.286
0.77-0.71      142      140       32             4.4     37821.17     2.55    0.252    0.271     0.246
------------------------------------------------------------------------------------------------------
 inf-0.71     3633     3606      207            17.4    155017.43     7.86    0.143    0.175     0.071
 inf-0.80     3399     3374      162            20.8    163625.83     8.25    0.141    0.171     0.068
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      559       26       25   96.2     22.4    382379.72    84.21    0.106    0.007
1.69-1.27      665       25       25  100.0     26.6    203876.27    53.00    0.132    0.013
1.26-1.07      640       25       25  100.0     25.6    144867.68    43.43    0.163    0.020
1.07-0.96      527       25       25  100.0     21.1    108265.43    29.49    0.199    0.026
0.96-0.89      403       25       25  100.0     16.1     57348.03    16.03    0.227    0.048
0.89-0.83      401       25       25  100.0     16.0     60089.24    12.53    0.167    0.040
0.82-0.77      271       25       25  100.0     10.8     27275.61     6.55    0.278    0.097
0.77-0.71      140       44       32   72.7      4.4     37821.17     6.10    0.252    0.117
--------------------------------------------------------------------------------------------
 inf-0.71     3606      220      207   94.1     17.4    155017.43    38.76    0.143    0.022
 inf-0.80     3374      163      162   99.4     20.8    163625.83    41.01    0.141    0.018
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:55:22 2017)
ID: 2156; threads 26; handles 891; mem 412076.00 (811488.00)kB; time: 2d 22h 20m 5s

MEMORY INFO: Memory PF:981.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.3,peak PF: 507.8, WS: 226.0, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:55:22 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000024    0.000009 )
      3.86872 (    0.00052 )     3.86925 (    0.00057 )    12.88557 (    0.00188 )
     89.93104 (    0.01192 )    89.70881 (    0.01136 )    89.99474 (    0.01145 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:55:22 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000024    0.000009 )
   M - matrix:
       0.033680   -0.000005    0.000002   (  0.000008    0.000006    0.000002 )
      -0.000005    0.033629    0.000006   (  0.000006    0.000009    0.000002 )
       0.000002    0.000006    0.003045   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.8856(19)       
      89.931(12) 89.709(11) 89.995(11)  
      V = 192.88(5) 
    unit cell:
       3.8669(2)  3.8669(2) 12.8500(17)       
      90.0       90.0       90.0        
      V = 192.15(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
PROFFITPEAK info: 141 peaks in the peak location table
UB fit with 48 obs out of 58 (total:58,skipped:0) (82.76%)
   UB - matrix:
       0.095672    0.057787   -0.043555   (  0.000130    0.000295    0.000047 )
      -0.066952   -0.138171   -0.030074   (  0.000266    0.000600    0.000096 )
      -0.140796    0.105960   -0.015111   (  0.000148    0.000335    0.000054 )
   M - matrix:
       0.033459   -0.000139   -0.000026   (  0.000060    0.000079    0.000015 )
      -0.000139    0.033658    0.000037   (  0.000079    0.000184    0.000027 )
      -0.000026    0.000037    0.003030   (  0.000015    0.000027    0.000007 )
    unit cell:
       3.878(5)  3.866(8) 12.886(19)       
      90.21(14) 89.85(12) 89.76(14)  
      V = 193.2(6) 
UB fit with 48 obs out of 58 (total:58,skipped:0) (82.76%)
   UB - matrix:
       0.095672    0.057787   -0.043555   (  0.000130    0.000295    0.000047 )
      -0.066952   -0.138171   -0.030074   (  0.000266    0.000600    0.000096 )
      -0.140796    0.105960   -0.015111   (  0.000148    0.000335    0.000054 )
   M - matrix:
       0.033459   -0.000139   -0.000026   (  0.000060    0.000079    0.000015 )
      -0.000139    0.033658    0.000037   (  0.000079    0.000184    0.000027 )
      -0.000026    0.000037    0.003030   (  0.000015    0.000027    0.000007 )
    unit cell:
       3.878(5)  3.866(8) 12.886(19)       
      90.21(14) 89.85(12) 89.76(14)  
      V = 193.2(6) 
OTKP changes: 31 1 1 1 
OTKP changes: 31 1 1 1 
OTKP changes: 31 1 1 1 
   UB - matrix:
       0.095599    0.058224   -0.043540   (  0.000134    0.000316    0.000050 )
      -0.067168   -0.137954   -0.030136   (  0.000225    0.000531    0.000084 )
      -0.140687    0.105850   -0.015069   (  0.000129    0.000303    0.000048 )
   M - matrix:
       0.033443   -0.000060   -0.000018   (  0.000054    0.000072    0.000014 )
      -0.000060    0.033626    0.000027   (  0.000072    0.000164    0.000025 )
      -0.000018    0.000027    0.003031   (  0.000014    0.000025    0.000007 )
UB fit with 55 obs out of 58 (total:58,skipped:0) (94.83%)
    unit cell:
       3.879(5)  3.868(7) 12.884(18)       
      90.15(13) 89.90(11) 89.90(12)  
      V = 193.3(5) 
UB fit with 55 obs out of 58 (total:58,skipped:0) (94.83%)
   UB - matrix:
       0.095599    0.058224   -0.043540   (  0.000134    0.000316    0.000050 )
      -0.067168   -0.137954   -0.030136   (  0.000225    0.000531    0.000084 )
      -0.140687    0.105850   -0.015069   (  0.000129    0.000303    0.000048 )
   M - matrix:
       0.033443   -0.000060   -0.000018   (  0.000054    0.000072    0.000014 )
      -0.000060    0.033626    0.000027   (  0.000072    0.000164    0.000025 )
      -0.000018    0.000027    0.003031   (  0.000014    0.000025    0.000007 )
    unit cell:
       3.879(5)  3.868(7) 12.884(18)       
      90.15(13) 89.90(11) 89.90(12)  
      V = 193.3(5) 
OTKP changes: 31 1 1 1 
OTKP changes: 31 1 1 1 
OTKP changes: 31 1 1 1 
   UB - matrix:
       0.095599    0.058224   -0.043540   (  0.000134    0.000316    0.000050 )
      -0.067168   -0.137954   -0.030136   (  0.000225    0.000531    0.000084 )
      -0.140687    0.105850   -0.015069   (  0.000129    0.000303    0.000048 )
   M - matrix:
       0.033443   -0.000060   -0.000018   (  0.000054    0.000072    0.000014 )
      -0.000060    0.033626    0.000027   (  0.000072    0.000164    0.000025 )
      -0.000018    0.000027    0.003031   (  0.000014    0.000025    0.000007 )
UB fit with 55 obs out of 58 (total:58,skipped:0) (94.83%)
    unit cell:
       3.879(5)  3.868(7) 12.884(18)       
      90.15(13) 89.90(11) 89.90(12)  
      V = 193.3(5) 
58 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"
Run 8 Omega scan: (-87.000 - -37.000,50 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 398 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
37 of 110 peaks identified as outliers and rejected
73 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
73 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8.tabbin file
73 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 2.87  |         7    |    1.231 ( 0.223)   |    0.749 ( 0.057)   |    2.975 ( 0.815)   |
  2.52- 2.14  |         7    |    1.435 ( 0.391)   |    0.718 ( 0.084)   |    3.457 ( 0.399)   |
  2.08- 1.87  |         7    |    1.632 ( 0.361)   |    0.797 ( 0.107)   |    3.104 ( 1.003)   |
  1.87- 1.69  |         7    |    1.918 ( 0.621)   |    0.783 ( 0.148)   |    2.642 ( 1.100)   |
  1.69- 1.60  |         7    |    1.918 ( 0.671)   |    0.768 ( 0.176)   |    3.303 ( 0.658)   |
  1.60- 1.33  |         7    |    2.081 ( 0.497)   |    0.773 ( 0.155)   |    3.334 ( 0.887)   |
  1.33- 1.24  |         7    |    1.920 ( 0.552)   |    0.802 ( 0.165)   |    3.223 ( 1.101)   |
  1.23- 1.20  |         7    |    1.515 ( 0.269)   |    0.650 ( 0.077)   |    1.772 ( 0.861)   |
  1.20- 1.10  |         7    |    1.691 ( 0.210)   |    0.660 ( 0.036)   |    2.041 ( 0.425)   |
  1.10- 0.76  |        10    |    1.932 ( 0.447)   |    0.738 ( 0.145)   |    2.062 ( 1.210)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 0.76  |        73    |    1.736 ( 0.519)   |    0.744 ( 0.135)   |    2.761 ( 1.081)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
UB fit with 72 obs out of 73 (total:73,skipped:0) (98.63%)
   UB - matrix:
       0.095007    0.058083   -0.043722   (  0.000066    0.000147    0.000024 )
      -0.067810   -0.138309   -0.030095   (  0.000078    0.000175    0.000028 )
      -0.140904    0.105244   -0.015120   (  0.000058    0.000129    0.000021 )
   M - matrix:
       0.033478    0.000068    0.000017   (  0.000023    0.000029    0.000006 )
       0.000068    0.033579    0.000032   (  0.000029    0.000058    0.000010 )
       0.000017    0.000032    0.003046   (  0.000006    0.000010    0.000003 )
    unit cell:
       3.877(2)  3.871(2) 12.852(7)       
      90.18(5)  90.10(4)  90.12(5)  
      V = 192.8(2) 
OTKP changes: 73 1 1 1 
OTKP changes: 73 1 1 1 
OTKP changes: 73 1 1 1 
OTKP changes: 73 1 1 1 
OTKP changes: 73 1 1 1 
OTKP changes: 73 1 1 1 

*** 3D peak analysis started - run 8 (2nd cycle) ***
Run 8 Omega scan: (-87.000 - -37.000,50 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 396 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
37 of 105 peaks identified as outliers and rejected
68 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
68 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8.tabbin file
68 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 2.47  |         7    |    1.132 ( 0.132)   |    0.725 ( 0.079)   |    2.860 ( 0.675)   |
  2.31- 1.93  |         7    |    1.569 ( 0.302)   |    0.747 ( 0.072)   |    3.255 ( 0.618)   |
  1.92- 1.85  |         7    |    1.834 ( 0.415)   |    0.811 ( 0.091)   |    3.264 ( 0.955)   |
  1.85- 1.66  |         7    |    1.699 ( 0.642)   |    0.750 ( 0.194)   |    2.890 ( 0.875)   |
  1.66- 1.52  |         7    |    1.947 ( 0.471)   |    0.776 ( 0.123)   |    2.905 ( 0.901)   |
  1.52- 1.26  |         7    |    1.881 ( 0.380)   |    0.825 ( 0.153)   |    3.265 ( 0.807)   |
  1.26- 1.20  |         7    |    1.792 ( 0.380)   |    0.688 ( 0.122)   |    2.549 ( 1.156)   |
  1.20- 1.14  |         7    |    1.863 ( 0.423)   |    0.667 ( 0.072)   |    2.272 ( 0.804)   |
  1.14- 0.91  |         7    |    1.917 ( 0.446)   |    0.748 ( 0.186)   |    2.669 ( 1.142)   |
  0.86- 0.76  |         5    |    1.643 ( 0.084)   |    0.737 ( 0.092)   |    1.254 ( 0.570)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 0.76  |        68    |    1.730 ( 0.466)   |    0.748 ( 0.135)   |    2.761 ( 1.025)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.9  |       122    |    1.370 ( 0.507)   |    0.820 ( 0.092)   |    3.439 ( 0.856)   |
 12.9-18.1  |       122    |    1.612 ( 0.660)   |    0.822 ( 0.098)   |    3.250 ( 1.016)   |
 18.1-22.9  |       123    |    1.479 ( 0.645)   |    0.788 ( 0.110)   |    3.038 ( 0.937)   |
 23.0-25.9  |       122    |    1.524 ( 0.605)   |    0.737 ( 0.106)   |    3.037 ( 1.047)   |
 25.9-28.9  |       122    |    1.516 ( 0.606)   |    0.704 ( 0.101)   |    2.968 ( 1.081)   |
 29.0-32.1  |       122    |    1.540 ( 0.554)   |    0.691 ( 0.101)   |    2.914 ( 0.987)   |
 32.2-34.8  |       122    |    1.508 ( 0.692)   |    0.660 ( 0.116)   |    2.892 ( 1.097)   |
 34.9-37.8  |       122    |    1.566 ( 0.598)   |    0.667 ( 0.124)   |    2.774 ( 1.082)   |
 37.9-41.7  |       122    |    1.607 ( 0.628)   |    0.627 ( 0.112)   |    2.707 ( 1.180)   |
 41.7-49.7  |       118    |    1.523 ( 0.601)   |    0.582 ( 0.114)   |    2.596 ( 0.946)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1217    |    1.524 ( 0.615)   |    0.710 ( 0.133)   |    2.963 ( 1.054)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0026 b=0.92
 e2 dimension: a=-0.0113 b=1.36
 e3 dimension: a=-0.0052 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3732 lp-corr:      1901
Maximum peak integral for reflections I/sig<=    100 - raw:    417422 lp-corr:    122007
Maximum peak integral for reflections I/sig<=  10000 - raw:   1859114 lp-corr:    418152
PROFFITPEAK - Finished at Mon May 08 20:55:33 2017
PROFFITMAIN - Started at Mon May 08 20:55:33 2017
OTKP changes: 1212 2 7 5 
OTKP changes: 1212 2 7 5 
OTKP changes: 1212 2 7 5 
   No constraint
   UB - matrix:
       0.095085    0.057493   -0.043809   (  0.000022    0.000023    0.000008 )
      -0.067597   -0.138595   -0.029767   (  0.000024    0.000025    0.000009 )
      -0.141370    0.105001   -0.015254   (  0.000021    0.000023    0.000008 )
   M - matrix:
       0.033596   -0.000009    0.000003   (  0.000008    0.000006    0.000002 )
      -0.000009    0.033539    0.000005   (  0.000006    0.000009    0.000002 )
       0.000003    0.000005    0.003038   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095085    0.057493   -0.043809   (  0.000022    0.000023    0.000008 )
      -0.067597   -0.138595   -0.029767   (  0.000024    0.000025    0.000009 )
      -0.141370    0.105001   -0.015254   (  0.000021    0.000023    0.000008 )
   M - matrix:
       0.033570    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033570    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000001 )
UB fit with 1212 obs out of 1217 (total:1217,skipped:0) (99.59%)
    unit cell:
       3.8698(5)  3.8730(5) 12.8688(18)       
      90.029(11) 90.016(11) 89.985(11)  
      V = 192.87(4) 
    unit cell:
       3.87159(14)  3.87159(14) 12.8676(11)       
      90.0         90.0         90.0        
      V = 192.875(19) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed

*** 3D integration started - run 8 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
UB fit with 67 obs out of 68 (total:68,skipped:0) (98.53%)
   UB - matrix:
       0.094905    0.058310   -0.043716   (  0.000055    0.000113    0.000019 )
      -0.067934   -0.138284   -0.030083   (  0.000078    0.000160    0.000026 )
      -0.140887    0.105309   -0.015133   (  0.000059    0.000122    0.000020 )
   M - matrix:
       0.033471    0.000091    0.000027   (  0.000022    0.000026    0.000005 )
       0.000091    0.033613    0.000017   (  0.000026    0.000053    0.000008 )
       0.000027    0.000017    0.003045   (  0.000005    0.000008    0.000002 )
    unit cell:
       3.8770(18)  3.869(2) 12.854(6)       
      90.10(4)    90.15(4)  90.16(4)  
      V = 192.80(18) 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
OTKP changes: 67 1 1 1 
   No constraint
   UB - matrix:
       0.094835    0.058097   -0.043693   (  0.000054    0.000111    0.000018 )
      -0.067854   -0.138007   -0.030044   (  0.000077    0.000158    0.000026 )
      -0.140797    0.105292   -0.015114   (  0.000061    0.000126    0.000021 )
   M - matrix:
       0.033422    0.000049    0.000023   (  0.000023    0.000027    0.000005 )
       0.000049    0.033508    0.000016   (  0.000027    0.000053    0.000008 )
       0.000023    0.000016    0.003040   (  0.000005    0.000008    0.000002 )
   Constraint
   UB - matrix:
       0.094835    0.058097   -0.043693   (  0.000054    0.000111    0.000018 )
      -0.067854   -0.138007   -0.030044   (  0.000077    0.000158    0.000026 )
      -0.140797    0.105292   -0.015114   (  0.000061    0.000126    0.000021 )
   M - matrix:
       0.033447    0.000000    0.000000   (  0.000014    0.000000    0.000000 )
       0.000000    0.033447    0.000000   (  0.000000    0.000014    0.000000 )
       0.000000    0.000000    0.003037   (  0.000000    0.000000    0.000002 )
UB fit with 67 obs out of 68 (total:68,skipped:0) (98.53%)
    unit cell:
       3.8799(19)  3.875(2) 12.864(6)       
      90.09(4)    90.13(4)  90.08(4)  
      V = 193.40(18) 
    unit cell:
       3.8769(8)  3.8769(8) 12.867(4)       
      90.0       90.0       90.0      
      V = 193.40(8) 
Run 8 Omega scan: (-87.000 - -37.000,50 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 435 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 8) *******
   No constraint
   UB - matrix:
       0.094835    0.058097   -0.043693   (  0.000054    0.000111    0.000018 )
      -0.067854   -0.138007   -0.030044   (  0.000077    0.000158    0.000026 )
      -0.140797    0.105292   -0.015114   (  0.000061    0.000126    0.000021 )
   M - matrix:
       0.033422    0.000049    0.000023   (  0.000023    0.000027    0.000005 )
       0.000049    0.033508    0.000016   (  0.000027    0.000053    0.000008 )
       0.000023    0.000016    0.003040   (  0.000005    0.000008    0.000002 )
   Constraint
   UB - matrix:
       0.094835    0.058097   -0.043693   (  0.000054    0.000111    0.000018 )
      -0.067854   -0.138007   -0.030044   (  0.000077    0.000158    0.000026 )
      -0.140797    0.105292   -0.015114   (  0.000061    0.000126    0.000021 )
   M - matrix:
       0.033447    0.000000    0.000000   (  0.000014    0.000000    0.000000 )
       0.000000    0.033447    0.000000   (  0.000000    0.000014    0.000000 )
       0.000000    0.000000    0.003037   (  0.000000    0.000000    0.000002 )
UB fit with 67 obs out of 68 (total:68,skipped:0) (98.53%)
    unit cell:
       3.8799(19)  3.875(2) 12.864(6)       
      90.09(4)    90.13(4)  90.08(4)  
      V = 193.40(18) 
    unit cell:
       3.8769(8)  3.8769(8) 12.867(4)       
      90.0       90.0       90.0      
      V = 193.40(8) 
*** End best per run unit cell (run 8) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095163    0.057572   -0.043858   (  0.000022    0.000023    0.000008 )
      -0.067695   -0.138810   -0.029801   (  0.000026    0.000027    0.000010 )
      -0.141545    0.105102   -0.015260   (  0.000022    0.000024    0.000008 )
   M - matrix:
       0.033674   -0.000001    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000001    0.033629    0.000008   (  0.000006    0.000009    0.000002 )
       0.000004    0.000008    0.003045   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095163    0.057572   -0.043858   (  0.000022    0.000023    0.000008 )
      -0.067695   -0.138810   -0.029801   (  0.000026    0.000027    0.000010 )
      -0.141545    0.105102   -0.015260   (  0.000022    0.000024    0.000008 )
   M - matrix:
       0.033647    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033647    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003046   (  0.000000    0.000000    0.000001 )
UB fit with 1213 obs out of 1217 (total:1217,skipped:0) (99.67%)
    unit cell:
       3.8653(5)  3.8679(6) 12.8550(19)       
      90.044(12) 90.021(11) 89.998(11)  
      V = 192.19(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.8522(17)       
      90.0       90.0       90.0        
      V = 192.19(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
3782 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:55:37 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - -37.000,50 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1616.4406 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-19397.2891 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      263     661     964    1192    1359    1848    2515    3184    3594    3753    3781
Percent      7.0    17.5    25.5    31.5    35.9    48.9    66.5    84.2    95.1    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3778     99.89 (completely separated)
 10- 20            4      0.11
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3782    100.00%
Overall                   0.11% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    422376           378       1026004.05          71.03     100.00
    422156-    190082           378        282904.23          35.49     100.00
    189439-    109032           378        140766.55          22.78     100.00
    108992-     64026           378         83922.04          15.96     100.00
     63462-     37183           378         49008.32          10.45     100.00
     37155-     21226           378         28698.05           7.19      96.03
     21226-     10883           378         15697.97           4.35      62.96
     10876-      5291           378          7736.97           2.27      23.02
      5288-      1267           378          3238.25           1.02       2.91
      1263-    -19397           379         -1729.41          -0.34       0.00
------------------------------------------------------------------------------------
   4926351-    -19397          3781        163580.97          17.02      68.47
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           378        516839.75          45.86       87.04
      1.87-      1.60           378        226666.38          26.42       82.80
      1.60-      1.34           378        249372.52          23.39       85.19
      1.34-      1.21           378        112074.85          15.03       71.43
      1.21-      1.10           378        186605.80          21.37       82.54
      1.10-      1.02           378        117110.60          14.08       83.60
      1.02-      0.93           378         74665.35           8.24       59.52
      0.93-      0.87           378         56417.34           6.57       48.94
      0.87-      0.82           378         64183.97           5.82       48.94
      0.82-      0.71           379         32220.67           3.42       34.83
------------------------------------------------------------------------------------
      6.41-      0.71          3781        163580.97          17.02       68.47
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:55:37 2017
Sorting 3781 observations
123 unique observations with >     7.00 F2/sig(F2)
3781 observations in 8 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      48     693
Total number of frames 693
Maximum number of 123 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
3781 observations in 8 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
    8       0       8     120
Total number of frames 120
Number of detector regions 16
Observations within the detector region: min=123 (region #14), max=358 (region #4), average=236.3
2053 observations >     7.00 F2/sig(F2)
2053 observations in 8 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
    8       0       7     119
Total number of frames 119
Observations within the detector region: min=64 (region #14), max=193 (region #7), average=128.3
Removing 'redundancy=1' reflections
Average redundancy: 14.2 (Out of 2053 removed 8 = 2045, unique = 144)
2045 observations in 8 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
    8       0       7     119
Total number of frames 119
Observations within the detector region: min=64 (region #14), max=193 (region #7), average=127.8
144 unique data precomputed (should be 144)
144 unique data with 2045 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 14.2 (Out of 2045 removed 0 = 2045, unique = 144)
144 unique data precomputed (should be 144)
144 unique data with 2045 observations
RMS deviation of equivalent data = 0.41057
Rint = 0.20418
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.18039,  wR=   0.35482
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.19291,  wR=   0.35806,  Acormin=0.773,  Acormax=1.281, Acor_av=0.928
 F test:    Probability=0.000, F=     0.872
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.19360,  wR=   0.35717,  Acormin=0.753,  Acormax=1.318, Acor_av=0.926
 F test:    Probability=0.000, F=     0.864
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.18938,  wR=   0.34943,  Acormin=0.443,  Acormax=1.821, Acor_av=0.805
 F test:    Probability=0.000, F=     0.901
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.18850,  wR=   0.34692,  Acormin=0.394,  Acormax=1.792, Acor_av=0.794
 F test:    Probability=0.000, F=     0.908
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20121,  wR=   0.35420,  Acormin=0.305,  Acormax=1.946, Acor_av=0.688
 F test:    Probability=0.000, F=     0.793
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19142,  wR=   0.33802,  Acormin=0.254,  Acormax=2.397, Acor_av=0.708
 F test:    Probability=0.000, F=     0.875
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.19136,  wR=   0.33613,  Acormin=0.277,  Acormax=2.365, Acor_av=0.705
 F test:    Probability=0.000, F=     0.874
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.20545,  wR=   0.34074,  Acormin=0.216,  Acormax=2.290, Acor_av=0.637
 F test:    Probability=0.000, F=     0.756
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.27349,  wR=   0.40791,  Acormin=-0.038,  Acormax=2.269, Acor_av=0.357
 F test:    Probability=0.000, F=     0.424
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19224,  wR=   0.32604,  Acormin=0.147,  Acormax=2.508, Acor_av=0.623
 F test:    Probability=0.000, F=     0.860
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.21489,  wR=   0.33239,  Acormin=0.000,  Acormax=1.906, Acor_av=0.540
 F test:    Probability=0.000, F=     0.687
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14647,  wR=   0.28036,  Acormin=0.051,  Acormax=0.264, Acor_av=0.123
 F test:    Probability=1.000, F=     1.473
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14355,  wR=   0.27380,  Acormin=0.054,  Acormax=0.274, Acor_av=0.126
 F test:    Probability=1.000, F=     1.525
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.14073,  wR=   0.26709,  Acormin=0.051,  Acormax=0.307, Acor_av=0.130
 F test:    Probability=1.000, F=     1.574

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.21922
There are 119 active scales (one needs to be fixed)
Refinement control: frame scale #116 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00442
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 147 pars with 10878 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.41057
Using Levenberg-Marquardt:    0.00010
New wR=   0.24544
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.20418 with corrections    0.16780
Rint for all data:        0.21922 with corrections    0.18359
10 observations identified as outliers and rejected
Cycle 2
wR=   0.21109
Using Levenberg-Marquardt:    0.00001
New wR=   0.19945
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18451 with corrections    0.14666
Rint for all data:        0.21922 with corrections    0.17377
2 observations identified as outliers and rejected
Cycle 3
wR=   0.19573
Using Levenberg-Marquardt:    0.00000
New wR=   0.19259
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18365 with corrections    0.14227
Rint for all data:        0.21922 with corrections    0.17073
1 observations identified as outliers and rejected
Cycle 4
wR=   0.18987
Using Levenberg-Marquardt:    0.00000
New wR=   0.18946
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18220 with corrections    0.14034
Rint for all data:        0.21922 with corrections    0.16975
2 observations identified as outliers and rejected
Cycle 5
wR=   0.18688
Using Levenberg-Marquardt:    0.00000
New wR=   0.19423
Using Levenberg-Marquardt:    0.00000
New wR=   0.19423
Using Levenberg-Marquardt:    0.00000
New wR=   0.19423
Using Levenberg-Marquardt:    0.00001
New wR=   0.19420
Using Levenberg-Marquardt:    0.00010
New wR=   0.19397
Using Levenberg-Marquardt:    0.00100
New wR=   0.19211
Using Levenberg-Marquardt:    0.01000
New wR=   0.18691
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18143 with corrections    0.14052
Rint for all data:        0.21922 with corrections    0.17086
Final wR=   0.18691
Final frame scales: Min=  0.6886 Max=  2.0648
Final detector scales: Min=  0.9054 Max=  1.0000
Final absorption correction factors: Amin=  0.4036 Amax=  1.6882
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-21938.9121 max=3889801.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=369.9262 max=24866.1211

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/8 frame:2/111
3781 reflections read from tmp file
815 reflections are rejected (801 as outliers, 14 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     16     13     21     10     14      8     11     14    163

Initial Chi^2=   2.23688
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.98074
Current error model SIG(F2)^2 = 255.53*I_RAW +  72.67*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99452
Current error model SIG(F2)^2 = 239.67*I_RAW +  85.09*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99903
Current error model SIG(F2)^2 = 236.19*I_RAW +  87.50*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99982
Current error model SIG(F2)^2 = 235.54*I_RAW +  87.97*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99982
Final error model SIG(F2)^2 = 235.54*I_RAW +  87.97*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3889801-    402032           378        918496.46          30.33     100.00
    401615-    183552           378        269489.74          15.26     100.00
    183468-    101979           378        133247.04          10.44     100.00
    101958-     58353           378         81021.29           7.59     100.00
     58352-     34717           378         45997.62           5.33      97.62
     34699-     20875           378         27656.17           4.13      75.13
     20825-     10731           378         15559.94           2.89      36.24
     10727-      5071           378          7633.95           1.84       6.35
      5067-      1168           378          3153.62           1.05       0.53
      1168-    -21939           379         -1868.37          -0.40       0.00
------------------------------------------------------------------------------------
   3889801-    -21939          3781        149998.57           7.84      61.57
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           378        460601.18          20.01       84.66
      1.87-      1.60           378        221728.57          11.79       76.19
      1.60-      1.34           378        229817.08          10.58       78.04
      1.34-      1.21           378        102678.21           6.95       65.34
      1.21-      1.10           378        169291.45           9.69       78.31
      1.10-      1.02           378        107790.42           6.68       72.49
      1.02-      0.93           378         71696.96           4.15       51.59
      0.93-      0.87           378         51342.03           3.42       43.65
      0.87-      0.82           378         55708.55           3.11       38.36
      0.82-      0.71           379         29649.63           2.06       27.18
------------------------------------------------------------------------------------
      6.41-      0.71          3781        149998.57           7.84       61.57
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           378        460601.18          20.01       84.66
      6.41-      1.60           756        341164.87          15.90       80.42
      6.41-      1.34          1134        304048.94          14.13       79.63
      6.41-      1.21          1512        253706.26          12.33       76.06
      6.41-      1.10          1890        236823.30          11.81       76.51
      6.41-      1.02          2268        215317.82          10.95       75.84
      6.41-      0.93          2646        194800.55           9.98       72.37
      6.41-      0.87          3024        176868.24           9.16       68.78
      6.41-      0.82          3402        163406.05           8.49       65.40
      6.41-      0.71          3781        149998.57           7.84       61.57
------------------------------------------------------------------------------------
      6.41-      0.71          3781        149998.57           7.84       61.57
 
Scale applied to data: s=0.257 (maximum obs:3889801.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.171; Rsigma      0.072:  data 3781  -> merged 284
With outlier rejection...
Rint      0.153; Rsigma      0.072:  data 3745  -> merged 284
Rejected total: 36, method kkm 21, method Blessing 15

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.852), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713645, 6.426095


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    1.87       20       21    21.25    95.24      425
   1.85 -    1.44       21       21    25.90   100.00      544
   1.43 -    1.24       21       21    19.86   100.00      417
   1.23 -    1.14       21       21    19.62   100.00      412
   1.12 -    1.04       21       21    17.33   100.00      364
   1.04 -    0.96       21       21    13.90   100.00      292
   0.96 -    0.92       21       21    12.19   100.00      256
   0.92 -    0.88       21       21    11.90   100.00      250
   0.88 -    0.85       21       21    11.24   100.00      236
   0.84 -    0.80       29       29    10.69   100.00      310
 ---------------------------------------------------------------
  12.86 -    0.80      217      218    16.16    99.54     3506
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:55:38 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865312   3.867881  12.854969  90.0443  90.0205  89.9980 

    3745 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.80


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1869   1880   1843   1881   2796   2504   2515   3745


N (int>3sigma) =      0   1144   1162   1234   1040   1770   1526   1528   2300


Mean intensity =    0.0   39.9   38.7   27.4   17.3   35.3   39.7   39.5   38.4


Mean int/sigma =    0.0    8.1    8.0    7.1    4.9    7.7    7.8    7.8    7.8

Lattice type: P chosen          Volume:       192.19

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.868   12.855   89.96   89.98   90.00 

Niggli form:     a.a =    14.941      b.b =    14.961      c.c =   165.250
                 b.c =     0.038      a.c =     0.018      a.b =     0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.047    TETRAGONAL P-lattice R(int) = 0.154 [  3461] Vol =    192.2
Cell:    3.865   3.868  12.855   89.96   89.98   90.00    Volume:       192.19
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.047  ORTHORHOMBIC C-lattice R(int) = 0.154 [  3418] Vol =    384.4
Cell:    5.468   5.468  12.855   89.98   89.95   89.96    Volume:       384.38
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.042  ORTHORHOMBIC P-lattice R(int) = 0.152 [  3400] Vol =    192.2
Cell:    3.865   3.868  12.855   89.96   89.98   90.00    Volume:       192.19
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.151 [  3188] Vol =    192.2
Cell:    5.468   5.468  12.855   89.98   90.05   90.04    Volume:       384.38
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.151 [  3188] Vol =    192.2
Cell:    5.468   5.468  12.855   90.02   90.05   89.96    Volume:       384.38
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.038    MONOCLINIC P-lattice R(int) = 0.149 [  3175] Vol =    192.2
Cell:    3.865   3.868  12.855   90.04   90.02   90.00    Volume:       192.19
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.042    MONOCLINIC P-lattice R(int) = 0.151 [  3222] Vol =    192.2
Cell:    3.865  12.855   3.868   89.96   90.00   90.02    Volume:       192.19
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.018    MONOCLINIC P-lattice R(int) = 0.149 [  3172] Vol =    192.2
Cell:    3.868   3.865  12.855   90.02   90.04   90.00    Volume:       192.19
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.144 [  2794] Vol =    192.2
Cell:    3.865   3.868  12.855   89.96   89.98   90.00    Volume:       192.19
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1869   1880   1843   1881   2796   2515   2504   3745


N (int>3sigma) =      0   1144   1162   1234   1040   1770   1528   1526   2300


Mean intensity =    0.0   39.9   38.7   27.4   17.3   35.3   39.5   39.7   38.4


Mean int/sigma =    0.0    8.1    8.0    7.1    4.9    7.7    7.8    7.8    7.8


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.050 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        48    73    97    29   637   592   603   407
 N I>3s   30    48     0     0   472   386   372   244
 <I>    73.4  61.6   0.1   0.1  37.8  46.8  22.4  34.1
 <I/s>   9.3  10.2   0.2   0.2   9.5   9.8   5.9   6.9


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.153     3375
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.154     3448

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865312   3.867881  12.854969  89.9557  89.9795  89.9980
ZERR    1.00   0.000522   0.000562   0.001865   0.0118   0.0113   0.0114
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3266425-  297136      514      500       28   17.9    764294.33    27.16    0.126    0.150
   290326-  115357      465      460       28   16.4    192535.88    12.30    0.172    0.207
   113515-   78001      404      393       28   14.0    102796.83     8.58    0.195    0.220
    76185-   44731      383      382       28   13.6     56359.55     6.11    0.235    0.271
    44264-   27649      385      382       28   13.6     33880.72     4.31    0.258    0.315
    27494-   15874      361      361       28   12.9     22008.07     3.39    0.320    0.350
    15518-    8429      301      301       28   10.8     11981.98     2.28    0.342    0.439
     8110-    3518      349      348       28   12.4      5825.69     1.48    0.426    0.592
     3444-     884      323      323       28   11.5      2046.10     0.55    0.839    1.582
      877-   -4545      296      295       32    9.2      -181.25     0.01    0.969    4.108
------------------------------------------------------------------------------------------
  3266425-   -4545     3781     3745      284   13.2    149471.52     7.80    0.153    0.188
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      620      615       28            22.0    385694.40    17.55    0.125    0.154     0.034
1.67-1.28      653      646       28            23.1    177321.51     9.15    0.141    0.157     0.062
1.27-1.12      561      556       28            19.9    145589.87     8.32    0.168    0.214     0.078
1.10-1.02      477      475       28            17.0    106264.73     6.79    0.206    0.266     0.105
1.01-0.93      347      345       28            12.3     74830.66     4.23    0.248    0.248     0.137
0.93-0.88      341      336       28            12.0     47473.63     3.33    0.210    0.266     0.190
0.88-0.83      312      310       28            11.1     66918.25     3.56    0.128    0.132     0.149
0.83-0.78      273      272       28             9.7     32265.42     2.06    0.273    0.360     0.256
0.78-0.76      109      104       28             3.7     26610.38     2.02    0.261    0.224     0.297
0.76-0.71       88       86       32             2.7     29527.19     2.24    0.192    0.188     0.283
------------------------------------------------------------------------------------------------------
 inf-0.71     3781     3745      284            13.2    149471.52     7.80    0.153    0.188     0.072
 inf-0.80     3535     3506      217            16.2    157814.88     8.18    0.152    0.187     0.070
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      615       29       28   96.6     22.0    385694.40    83.62    0.125    0.008
1.67-1.28      646       28       28  100.0     23.1    177321.51    41.99    0.141    0.014
1.27-1.12      556       28       28  100.0     19.9    145589.87    35.64    0.168    0.020
1.10-1.02      475       28       28  100.0     17.0    106264.73    27.18    0.206    0.028
1.01-0.93      345       28       28  100.0     12.3     74830.66    14.74    0.248    0.038
0.93-0.88      336       28       28  100.0     12.0     47473.63    11.51    0.210    0.059
0.88-0.83      310       28       28  100.0     11.1     66918.25    11.17    0.128    0.041
0.83-0.78      272       28       28  100.0      9.7     32265.42     6.55    0.273    0.094
0.78-0.76      104       28       28  100.0      3.7     26610.38     3.96    0.261    0.155
0.76-0.71       86       53       32   60.4      2.7     29527.19     4.02    0.192    0.159
--------------------------------------------------------------------------------------------
 inf-0.71     3745      306      284   92.8     13.2    149471.52    33.71    0.153    0.028
 inf-0.80     3506      218      217   99.5     16.2    157814.88    35.70    0.152    0.021
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095163    0.057572   -0.043858   (  0.000022    0.000023    0.000008 )
      -0.067695   -0.138810   -0.029801   (  0.000026    0.000027    0.000010 )
      -0.141545    0.105102   -0.015260   (  0.000022    0.000024    0.000008 )
   M - matrix:
       0.033674   -0.000001    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000001    0.033629    0.000008   (  0.000006    0.000009    0.000002 )
       0.000004    0.000008    0.003045   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095163    0.057572   -0.043858   (  0.000022    0.000023    0.000008 )
      -0.067695   -0.138810   -0.029801   (  0.000026    0.000027    0.000010 )
      -0.141545    0.105102   -0.015260   (  0.000022    0.000024    0.000008 )
   M - matrix:
       0.033648    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033648    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003046   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8653(5)  3.8679(6) 12.8550(19)       
      90.044(12) 90.021(11) 89.998(11)  
      V = 192.19(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.8522(17)       
      90.0       90.0       90.0        
      V = 192.19(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - -37.000,50 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1616.4406 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-19397.2891 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.61 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      526    1322    1928    2384    2718    3696    5030    6368    7188    7506    7562
Percent      7.0    17.5    25.5    31.5    35.9    48.9    66.5    84.2    95.1    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3778     99.89 (completely separated)
 10- 20            4      0.11
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3782    100.00%
Overall                   0.11% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    422376           378       1026004.05          71.03     100.00
    422156-    190082           378        282904.23          35.49     100.00
    189439-    109032           378        140766.55          22.78     100.00
    108992-     64026           378         83922.04          15.96     100.00
     63462-     37183           378         49008.32          10.45     100.00
     37155-     21226           378         28698.05           7.19      96.03
     21226-     10883           378         15697.97           4.35      62.96
     10876-      5291           378          7736.97           2.27      23.02
      5288-      1267           378          3238.25           1.02       2.91
      1263-    -19397           379         -1729.41          -0.34       0.00
------------------------------------------------------------------------------------
   4926351-    -19397          3781        163580.97          17.02      68.47
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           378        516839.75          45.86       87.04
      1.87-      1.60           378        226666.38          26.42       82.80
      1.60-      1.34           378        249372.52          23.39       85.19
      1.34-      1.21           378        112074.85          15.03       71.43
      1.21-      1.10           378        186605.80          21.37       82.54
      1.10-      1.02           378        117110.60          14.08       83.60
      1.02-      0.93           378         74665.35           8.24       59.52
      0.93-      0.87           378         56417.34           6.57       48.94
      0.87-      0.82           378         64183.97           5.82       48.94
      0.82-      0.71           379         32220.67           3.42       34.83
------------------------------------------------------------------------------------
      6.41-      0.71          3781        163580.97          17.02       68.47
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:55:39 2017
Sorting 3781 observations
92 unique observations with >     7.00 F2/sig(F2)
3781 observations in 8 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      48     693
Total number of frames 693
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
3781 observations in 8 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       8      50
    5       0       8      59
    6       0      12      72
    7       0      12      85
    8       0       6      92
Total number of frames 92
Number of detector regions 16
Observations within the detector region: min=123 (region #14), max=358 (region #4), average=236.3
2053 observations >     7.00 F2/sig(F2)
2053 observations in 8 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0       5      89
Total number of frames 89
Observations within the detector region: min=64 (region #14), max=193 (region #7), average=128.3
Removing 'redundancy=1' reflections
Average redundancy: 18.8 (Out of 2053 removed 6 = 2047, unique = 109)
2047 observations in 8 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0       5      89
Total number of frames 89
Observations within the detector region: min=64 (region #14), max=193 (region #7), average=127.9
109 unique data precomputed (should be 109)
109 unique data with 2047 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 18.8 (Out of 2047 removed 0 = 2047, unique = 109)
109 unique data precomputed (should be 109)
109 unique data with 2047 observations
RMS deviation of equivalent data = 0.41926
Rint = 0.20505
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.18113,  wR=   0.35526
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.19400,  wR=   0.35833,  Acormin=0.772,  Acormax=1.281, Acor_av=0.929
 F test:    Probability=0.000, F=     0.869
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.19495,  wR=   0.35744,  Acormin=0.749,  Acormax=1.321, Acor_av=0.927
 F test:    Probability=0.000, F=     0.860
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.19180,  wR=   0.34965,  Acormin=0.440,  Acormax=1.813, Acor_av=0.806
 F test:    Probability=0.000, F=     0.885
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.19119,  wR=   0.34724,  Acormin=0.390,  Acormax=1.790, Acor_av=0.794
 F test:    Probability=0.000, F=     0.890
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20360,  wR=   0.35676,  Acormin=0.300,  Acormax=1.970, Acor_av=0.687
 F test:    Probability=0.000, F=     0.782
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19317,  wR=   0.33968,  Acormin=0.263,  Acormax=2.407, Acor_av=0.708
 F test:    Probability=0.000, F=     0.867
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.19305,  wR=   0.33770,  Acormin=0.289,  Acormax=2.376, Acor_av=0.704
 F test:    Probability=0.000, F=     0.867
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.20711,  wR=   0.34408,  Acormin=0.201,  Acormax=2.304, Acor_av=0.634
 F test:    Probability=0.000, F=     0.750
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.27825,  wR=   0.41469,  Acormin=-0.047,  Acormax=2.269, Acor_av=0.352
 F test:    Probability=0.000, F=     0.413
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19456,  wR=   0.32743,  Acormin=0.131,  Acormax=2.500, Acor_av=0.619
 F test:    Probability=0.000, F=     0.847
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.21928,  wR=   0.33459,  Acormin=-0.010,  Acormax=1.909, Acor_av=0.535
 F test:    Probability=0.000, F=     0.666
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14799,  wR=   0.28117,  Acormin=0.049,  Acormax=0.254, Acor_av=0.118
 F test:    Probability=1.000, F=     1.456
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14478,  wR=   0.27456,  Acormin=0.053,  Acormax=0.263, Acor_av=0.121
 F test:    Probability=1.000, F=     1.512
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.14243,  wR=   0.26799,  Acormin=0.046,  Acormax=0.282, Acor_av=0.124
 F test:    Probability=1.000, F=     1.550

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22041
There are 89 active scales (one needs to be fixed)
Refinement control: frame scale #34 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00442
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 117 pars with 6903 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.41926
Using Levenberg-Marquardt:    0.00010
New wR=   0.26281
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.20505 with corrections    0.17502
Rint for all data:        0.22041 with corrections    0.19104
11 observations identified as outliers and rejected
Cycle 2
wR=   0.22402
Using Levenberg-Marquardt:    0.00001
New wR=   0.21113
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18436 with corrections    0.14909
Rint for all data:        0.22041 with corrections    0.17826
3 observations identified as outliers and rejected
Cycle 3
wR=   0.20446
Using Levenberg-Marquardt:    0.00000
New wR=   0.19767
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18312 with corrections    0.14328
Rint for all data:        0.22041 with corrections    0.17412
1 observations identified as outliers and rejected
Cycle 4
wR=   0.19608
Using Levenberg-Marquardt:    0.00000
New wR=   0.19538
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18297 with corrections    0.14433
Rint for all data:        0.22041 with corrections    0.17489
0 observations identified as outliers and rejected
Cycle 5
wR=   0.19538
Using Levenberg-Marquardt:    0.00000
New wR=   0.19448
There are 3 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18297 with corrections    0.14366
Rint for all data:        0.22041 with corrections    0.17433
0 observations identified as outliers and rejected
Final wR=   0.19448
Final frame scales: Min=  0.6769 Max=  2.0291
Final detector scales: Min=  0.8764 Max=  1.0000
Final absorption correction factors: Amin=  0.3296 Amax=  1.7678
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-18732.4219 max=4294719.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=375.5140 max=24735.7070

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/8 frame:2/111
3781 reflections read from tmp file
820 reflections are rejected (812 as outliers, 8 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      5      7      7     19     10     11      6      6    128

Initial Chi^2=   2.14803
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.98056
Current error model SIG(F2)^2 = 257.94*I_RAW +  63.18*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99216
Current error model SIG(F2)^2 = 239.07*I_RAW +  79.30*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99825
Current error model SIG(F2)^2 = 233.63*I_RAW +  83.43*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99958
Current error model SIG(F2)^2 = 232.33*I_RAW +  84.49*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99990
Current error model SIG(F2)^2 = 232.01*I_RAW +  84.75*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99990
Final error model SIG(F2)^2 = 232.01*I_RAW +  84.75*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4294719-    401611           378        927529.03          30.60     100.00
    400972-    182478           378        268567.41          15.41     100.00
    181654-    103703           378        133779.85          10.55     100.00
    103219-     59392           378         81246.92           7.58     100.00
     59339-     34859           378         46097.58           5.35      97.62
     34797-     20704           378         27638.84           4.18      76.19
     20701-     10732           378         15470.17           2.90      36.77
     10690-      5111           378          7717.67           1.87       6.88
      5106-      1188           378          3180.30           1.06       0.53
      1167-    -18732           379         -1813.75          -0.41       0.00
------------------------------------------------------------------------------------
   4294719-    -18732          3781        150901.00           7.91      61.78
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           378        467658.77          20.17       84.92
      1.87-      1.60           378        223596.75          11.88       76.19
      1.60-      1.34           378        230473.00          10.67       78.31
      1.34-      1.21           378        102428.43           7.00       65.34
      1.21-      1.10           378        169313.09           9.77       78.31
      1.10-      1.02           378        108078.54           6.74       73.02
      1.02-      0.93           378         71382.79           4.19       51.85
      0.93-      0.87           378         51331.74           3.45       43.65
      0.87-      0.82           378         55526.96           3.14       38.89
      0.82-      0.71           379         29540.99           2.08       27.44
------------------------------------------------------------------------------------
      6.41-      0.71          3781        150901.00           7.91       61.78
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           378        467658.77          20.17       84.92
      6.41-      1.60           756        345627.76          16.02       80.56
      6.41-      1.34          1134        307242.84          14.24       79.81
      6.41-      1.21          1512        256039.24          12.43       76.19
      6.41-      1.10          1890        238694.01          11.90       76.61
      6.41-      1.02          2268        216924.76          11.04       76.01
      6.41-      0.93          2646        196133.05          10.06       72.56
      6.41-      0.87          3024        178032.89           9.23       68.95
      6.41-      0.82          3402        164421.12           8.56       65.61
      6.41-      0.71          3781        150901.00           7.91       61.78
------------------------------------------------------------------------------------
      6.41-      0.71          3781        150901.00           7.91       61.78
 
Scale applied to data: s=0.233 (maximum obs:4294719.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.174; Rsigma      0.071:  data 3781  -> merged 207
With outlier rejection...
Rint      0.157; Rsigma      0.072:  data 3755  -> merged 207
Rejected total: 26, method kkm 9, method Blessing 17

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.852), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713644, 6.426098


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    2.14       15       16    20.00    93.75      300
   2.08 -    1.60       16       16    31.00   100.00      496
   1.55 -    1.29       16       16    27.38   100.00      438
   1.29 -    1.18       16       16    27.38   100.00      438
   1.17 -    1.07       16       16    22.38   100.00      358
   1.06 -    0.97       16       16    23.56   100.00      377
   0.97 -    0.93       16       16    17.69   100.00      283
   0.93 -    0.88       16       16    15.63   100.00      250
   0.88 -    0.84       16       16    17.50   100.00      280
   0.84 -    0.80       19       19    15.32   100.00      291
 ---------------------------------------------------------------
  12.86 -    0.80      162      163    21.67    99.39     3511
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:55:38 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865312   3.867881  12.854969  90.0443  90.0205  89.9980 

    3745 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.80


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1869   1880   1843   1881   2796   2504   2515   3745


N (int>3sigma) =      0   1144   1162   1234   1040   1770   1526   1528   2300


Mean intensity =    0.0   39.9   38.7   27.4   17.3   35.3   39.7   39.5   38.4


Mean int/sigma =    0.0    8.1    8.0    7.1    4.9    7.7    7.8    7.8    7.8

Lattice type: P chosen          Volume:       192.19

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.868   12.855   89.96   89.98   90.00 

Niggli form:     a.a =    14.941      b.b =    14.961      c.c =   165.250
                 b.c =     0.038      a.c =     0.018      a.b =     0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.047    TETRAGONAL P-lattice R(int) = 0.154 [  3461] Vol =    192.2
Cell:    3.865   3.868  12.855   89.96   89.98   90.00    Volume:       192.19
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.047  ORTHORHOMBIC C-lattice R(int) = 0.154 [  3418] Vol =    384.4
Cell:    5.468   5.468  12.855   89.98   89.95   89.96    Volume:       384.38
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.042  ORTHORHOMBIC P-lattice R(int) = 0.152 [  3400] Vol =    192.2
Cell:    3.865   3.868  12.855   89.96   89.98   90.00    Volume:       192.19
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.151 [  3188] Vol =    192.2
Cell:    5.468   5.468  12.855   89.98   90.05   90.04    Volume:       384.38
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.151 [  3188] Vol =    192.2
Cell:    5.468   5.468  12.855   90.02   90.05   89.96    Volume:       384.38
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.038    MONOCLINIC P-lattice R(int) = 0.149 [  3175] Vol =    192.2
Cell:    3.865   3.868  12.855   90.04   90.02   90.00    Volume:       192.19
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.042    MONOCLINIC P-lattice R(int) = 0.151 [  3222] Vol =    192.2
Cell:    3.865  12.855   3.868   89.96   90.00   90.02    Volume:       192.19
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.018    MONOCLINIC P-lattice R(int) = 0.149 [  3172] Vol =    192.2
Cell:    3.868   3.865  12.855   90.02   90.04   90.00    Volume:       192.19
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.144 [  2794] Vol =    192.2
Cell:    3.865   3.868  12.855   89.96   89.98   90.00    Volume:       192.19
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1869   1880   1843   1881   2796   2515   2504   3745


N (int>3sigma) =      0   1144   1162   1234   1040   1770   1528   1526   2300


Mean intensity =    0.0   39.9   38.7   27.4   17.3   35.3   39.5   39.7   38.4


Mean int/sigma =    0.0    8.1    8.0    7.1    4.9    7.7    7.8    7.8    7.8


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.050 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        48    73    97    29   637   592   603   407
 N I>3s   30    48     0     0   472   386   372   244
 <I>    73.4  61.6   0.1   0.1  37.8  46.8  22.4  34.1
 <I/s>   9.3  10.2   0.2   0.2   9.5   9.8   5.9   6.9


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.153     3375
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.154     3448

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865312   3.867881  12.854969  89.9557  89.9795  89.9980
ZERR    1.00   0.000522   0.000562   0.001865   0.0118   0.0113   0.0114
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3323437-  294423      540      522       25   20.9    747187.60    26.73    0.130    0.150
   288791-  110644      559      556       25   22.2    170778.34    11.64    0.178    0.226
   110596-   53923      463      459       25   18.4     85041.27     7.75    0.220    0.275
    53588-   28488      552      552       25   22.1     40253.37     4.78    0.272    0.338
    28357-   14544      471      470       25   18.8     21209.22     3.37    0.289    0.340
    14227-    6218      341      341       25   13.6      9738.89     1.91    0.365    0.494
     6164-    1970      431      431       25   17.2      3874.33     1.11    0.570    0.949
     1952-   -3220      424      424       32   13.3       388.87     0.13    0.956    3.794
------------------------------------------------------------------------------------------
  3323437-   -3220     3781     3755      207   18.1    149497.34     7.83    0.157    0.189
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      591      588       25            23.5    362794.61    17.09    0.125    0.152     0.034
1.69-1.27      704      694       25            27.8    200838.63     9.77    0.145    0.142     0.057
1.26-1.07      668      662       25            26.5    139079.54     8.26    0.173    0.230     0.082
1.07-0.96      551      549       25            22.0    103291.91     6.06    0.215    0.267     0.108
0.96-0.89      417      414       25            16.6     57133.18     3.75    0.241    0.301     0.168
0.89-0.83      415      415       25            16.6     56156.38     3.14    0.169    0.195     0.163
0.82-0.77      287      287       25            11.5     26749.52     1.90    0.280    0.344     0.286
0.77-0.71      148      146       32             4.6     35919.19     2.51    0.247    0.264     0.250
------------------------------------------------------------------------------------------------------
 inf-0.71     3781     3755      207            18.1    149497.34     7.83    0.157    0.189     0.072
 inf-0.80     3535     3511      162            21.7    157903.76     8.22    0.156    0.185     0.069
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      588       26       25   96.2     23.5    362794.61    84.09    0.125    0.007
1.69-1.27      694       25       25  100.0     27.8    200838.63    53.90    0.145    0.013
1.26-1.07      662       25       25  100.0     26.5    139079.54    43.47    0.173    0.019
1.07-0.96      549       25       25  100.0     22.0    103291.91    29.50    0.215    0.026
0.96-0.89      414       25       25  100.0     16.6     57133.18    16.49    0.241    0.047
0.89-0.83      415       25       25  100.0     16.6     56156.38    12.44    0.169    0.040
0.82-0.77      287       25       25  100.0     11.5     26749.52     6.74    0.280    0.096
0.77-0.71      146       44       32   72.7      4.6     35919.19     6.03    0.247    0.120
--------------------------------------------------------------------------------------------
 inf-0.71     3755      220      207   94.1     18.1    149497.34    39.05    0.157    0.022
 inf-0.80     3511      163      162   99.4     21.7    157903.76    41.34    0.156    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 20:57:25 2017)
ID: 2156; threads 26; handles 891; mem 412172.00 (811488.00)kB; time: 2d 22h 22m 8s

MEMORY INFO: Memory PF:979.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.4,peak PF: 507.8, WS: 226.1, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 20:57:25 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000024    0.000008 )
      3.86872 (    0.00052 )     3.86925 (    0.00057 )    12.88557 (    0.00187 )
     89.93104 (    0.01184 )    89.70881 (    0.01132 )    89.99474 (    0.01139 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
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DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
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DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 20:57:25 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000024    0.000008 )
   M - matrix:
       0.033674   -0.000001    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000001    0.033629    0.000008   (  0.000006    0.000009    0.000002 )
       0.000004    0.000008    0.003045   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.8856(19)       
      89.931(12) 89.709(11) 89.995(11)  
      V = 192.88(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.8522(17)       
      90.0       90.0       90.0        
      V = 192.19(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_51.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.rpb
PROFFITPEAK info: 212 peaks in the peak location table
UB fit with 63 obs out of 84 (total:84,skipped:0) (75.00%)
   UB - matrix:
       0.095598    0.057494   -0.043637   (  0.000150    0.000243    0.000045 )
      -0.067019   -0.137556   -0.029945   (  0.000231    0.000373    0.000070 )
      -0.140855    0.105830   -0.015171   (  0.000154    0.000249    0.000046 )
   M - matrix:
       0.033471   -0.000191   -0.000028   (  0.000060    0.000061    0.000013 )
      -0.000191    0.033427    0.000005   (  0.000061    0.000119    0.000019 )
      -0.000028    0.000005    0.003031   (  0.000013    0.000019    0.000006 )
    unit cell:
       3.877(4)  3.880(6) 12.884(15)       
      90.03(10) 89.84(9)  89.67(10)  
      V = 193.8(4) 
UB fit with 63 obs out of 84 (total:84,skipped:0) (75.00%)
   UB - matrix:
       0.095598    0.057494   -0.043637   (  0.000150    0.000243    0.000045 )
      -0.067019   -0.137556   -0.029945   (  0.000231    0.000373    0.000070 )
      -0.140855    0.105830   -0.015171   (  0.000154    0.000249    0.000046 )
   M - matrix:
       0.033471   -0.000191   -0.000028   (  0.000060    0.000061    0.000013 )
      -0.000191    0.033427    0.000005   (  0.000061    0.000119    0.000019 )
      -0.000028    0.000005    0.003031   (  0.000013    0.000019    0.000006 )
    unit cell:
       3.877(4)  3.880(6) 12.884(15)       
      90.03(10) 89.84(9)  89.67(10)  
      V = 193.8(4) 
OTKP changes: 45 1 1 1 
OTKP changes: 45 1 1 1 
OTKP changes: 45 1 1 1 
   UB - matrix:
       0.095425    0.057798   -0.043599   (  0.000154    0.000259    0.000051 )
      -0.067386   -0.137815   -0.030049   (  0.000178    0.000300    0.000059 )
      -0.140773    0.105540   -0.015135   (  0.000125    0.000210    0.000041 )
   M - matrix:
       0.033464   -0.000055   -0.000005   (  0.000052    0.000052    0.000012 )
      -0.000055    0.033472    0.000024   (  0.000052    0.000098    0.000018 )
      -0.000005    0.000024    0.003033   (  0.000012    0.000018    0.000006 )
UB fit with 75 obs out of 84 (total:84,skipped:0) (89.29%)
    unit cell:
       3.877(4)  3.877(5) 12.880(14)       
      90.14(9)  89.97(8)  89.91(9)   
      V = 193.6(4) 
UB fit with 75 obs out of 84 (total:84,skipped:0) (89.29%)
   UB - matrix:
       0.095425    0.057798   -0.043599   (  0.000154    0.000259    0.000051 )
      -0.067386   -0.137815   -0.030049   (  0.000178    0.000300    0.000059 )
      -0.140773    0.105540   -0.015135   (  0.000125    0.000210    0.000041 )
   M - matrix:
       0.033464   -0.000055   -0.000005   (  0.000052    0.000052    0.000012 )
      -0.000055    0.033472    0.000024   (  0.000052    0.000098    0.000018 )
      -0.000005    0.000024    0.003033   (  0.000012    0.000018    0.000006 )
    unit cell:
       3.877(4)  3.877(5) 12.880(14)       
      90.14(9)  89.97(8)  89.91(9)   
      V = 193.6(4) 
OTKP changes: 45 1 1 1 
OTKP changes: 45 1 1 1 
OTKP changes: 45 1 1 1 
   UB - matrix:
       0.095425    0.057798   -0.043599   (  0.000154    0.000259    0.000051 )
      -0.067386   -0.137815   -0.030049   (  0.000178    0.000300    0.000059 )
      -0.140773    0.105540   -0.015135   (  0.000125    0.000210    0.000041 )
   M - matrix:
       0.033464   -0.000055   -0.000005   (  0.000052    0.000052    0.000012 )
      -0.000055    0.033472    0.000024   (  0.000052    0.000098    0.000018 )
      -0.000005    0.000024    0.003033   (  0.000012    0.000018    0.000006 )
UB fit with 75 obs out of 84 (total:84,skipped:0) (89.29%)
    unit cell:
       3.877(4)  3.877(5) 12.880(14)       
      90.14(9)  89.97(8)  89.91(9)   
      V = 193.6(4) 
84 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"
Run 8 Omega scan: (-87.000 - -12.000,75 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 535 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.rpb
58 of 157 peaks identified as outliers and rejected
99 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
99 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8.tabbin file
99 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        10    |    1.268 ( 0.286)   |    0.741 ( 0.076)   |    3.005 ( 0.622)   |
  2.48- 2.08  |        10    |    1.681 ( 0.416)   |    0.768 ( 0.103)   |    3.300 ( 0.628)   |
  1.93- 1.85  |        10    |    1.838 ( 0.473)   |    0.805 ( 0.088)   |    2.742 ( 1.050)   |
  1.85- 1.66  |        10    |    1.922 ( 0.626)   |    0.764 ( 0.183)   |    2.977 ( 1.163)   |
  1.66- 1.52  |        10    |    2.210 ( 0.528)   |    0.820 ( 0.127)   |    3.223 ( 0.826)   |
  1.52- 1.36  |        10    |    2.459 ( 0.512)   |    0.859 ( 0.154)   |    3.324 ( 0.620)   |
  1.35- 1.24  |        10    |    2.240 ( 0.655)   |    0.813 ( 0.155)   |    3.022 ( 0.989)   |
  1.24- 1.18  |        10    |    1.788 ( 0.505)   |    0.648 ( 0.083)   |    1.827 ( 0.798)   |
  1.15- 0.94  |        10    |    2.115 ( 0.613)   |    0.676 ( 0.080)   |    2.227 ( 0.870)   |
  0.92- 0.76  |         9    |    1.992 ( 0.581)   |    0.752 ( 0.107)   |    1.254 ( 0.778)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |        99    |    1.951 ( 0.619)   |    0.765 ( 0.136)   |    2.704 ( 1.072)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
UB fit with 98 obs out of 99 (total:99,skipped:0) (98.99%)
   UB - matrix:
       0.094921    0.057507   -0.043791   (  0.000076    0.000129    0.000024 )
      -0.067919   -0.137817   -0.030022   (  0.000089    0.000152    0.000029 )
      -0.140935    0.105414   -0.015076   (  0.000076    0.000130    0.000024 )
   M - matrix:
       0.033486   -0.000037    0.000007   (  0.000029    0.000029    0.000006 )
      -0.000037    0.033413    0.000030   (  0.000029    0.000052    0.000009 )
       0.000007    0.000030    0.003046   (  0.000006    0.000009    0.000003 )
    unit cell:
       3.876(2)  3.880(2) 12.851(7)       
      90.17(5)  90.04(4)  89.94(5)  
      V = 193.30(19) 
OTKP changes: 97 1 1 1 
OTKP changes: 97 1 1 1 
OTKP changes: 97 1 1 1 
   No constraint
   UB - matrix:
       0.094879    0.057761   -0.043794   (  0.000067    0.000122    0.000021 )
      -0.067863   -0.137555   -0.029999   (  0.000086    0.000156    0.000027 )
      -0.140990    0.105881   -0.015056   (  0.000074    0.000134    0.000024 )
   M - matrix:
       0.033486   -0.000113    0.000003   (  0.000027    0.000029    0.000006 )
      -0.000113    0.033468    0.000003   (  0.000029    0.000053    0.000009 )
       0.000003    0.000003    0.003045   (  0.000006    0.000009    0.000003 )
   Constraint
   UB - matrix:
       0.094879    0.057761   -0.043794   (  0.000067    0.000122    0.000021 )
      -0.067863   -0.137555   -0.029999   (  0.000086    0.000156    0.000027 )
      -0.140990    0.105881   -0.015056   (  0.000074    0.000134    0.000024 )
   M - matrix:
       0.033512    0.000000    0.000000   (  0.000011    0.000000    0.000000 )
       0.000000    0.033512    0.000000   (  0.000000    0.000011    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000002 )
UB fit with 97 obs out of 99 (total:99,skipped:0) (97.98%)
    unit cell:
       3.876(2)  3.877(2) 12.855(7)       
      90.02(5)  90.02(4)  89.81(5)  
      V = 193.19(19) 
    unit cell:
       3.8753(7)  3.8753(7) 12.864(3)       
      90.0       90.0       90.0      
      V = 193.19(7) 

*** 3D peak analysis started - run 8 (2nd cycle) ***
Run 8 Omega scan: (-87.000 - -12.000,75 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 533 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.rpb
56 of 155 peaks identified as outliers and rejected
99 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
99 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8.tabbin file
99 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.28- 2.51  |        10    |    1.248 ( 0.312)   |    0.719 ( 0.112)   |    2.979 ( 0.718)   |
  2.47- 2.08  |        10    |    1.683 ( 0.420)   |    0.766 ( 0.105)   |    3.283 ( 0.616)   |
  1.93- 1.85  |        10    |    1.903 ( 0.449)   |    0.830 ( 0.097)   |    2.984 ( 1.009)   |
  1.85- 1.69  |        10    |    2.104 ( 0.629)   |    0.799 ( 0.146)   |    2.850 ( 1.207)   |
  1.67- 1.52  |        10    |    1.984 ( 0.599)   |    0.775 ( 0.156)   |    3.487 ( 0.615)   |
  1.52- 1.33  |        10    |    2.410 ( 0.540)   |    0.841 ( 0.166)   |    3.293 ( 0.604)   |
  1.33- 1.23  |        10    |    2.266 ( 0.531)   |    0.789 ( 0.128)   |    3.182 ( 1.049)   |
  1.22- 1.15  |        10    |    1.807 ( 0.425)   |    0.647 ( 0.071)   |    2.054 ( 0.801)   |
  1.14- 0.91  |        10    |    2.145 ( 0.643)   |    0.686 ( 0.052)   |    2.277 ( 1.165)   |
  0.91- 0.76  |         9    |    1.990 ( 0.620)   |    0.787 ( 0.130)   |    1.432 ( 1.127)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.28- 0.76  |        99    |    1.954 ( 0.612)   |    0.764 ( 0.135)   |    2.796 ( 1.102)   |

Optimal grid size for profile fitting: 15 x 15


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.7  |       125    |    1.398 ( 0.521)   |    0.822 ( 0.092)   |    3.428 ( 0.857)   |
 12.8-18.0  |       125    |    1.620 ( 0.646)   |    0.827 ( 0.096)   |    3.270 ( 1.013)   |
 18.1-22.7  |       125    |    1.569 ( 0.727)   |    0.790 ( 0.114)   |    3.057 ( 0.927)   |
 22.7-25.7  |       125    |    1.533 ( 0.617)   |    0.743 ( 0.110)   |    3.076 ( 1.029)   |
 25.8-28.6  |       125    |    1.514 ( 0.596)   |    0.705 ( 0.097)   |    2.919 ( 1.082)   |
 28.6-32.1  |       125    |    1.571 ( 0.602)   |    0.693 ( 0.107)   |    2.910 ( 1.002)   |
 32.1-34.8  |       125    |    1.517 ( 0.688)   |    0.663 ( 0.113)   |    2.928 ( 1.083)   |
 34.8-37.8  |       125    |    1.561 ( 0.596)   |    0.661 ( 0.116)   |    2.718 ( 1.114)   |
 37.8-41.7  |       125    |    1.665 ( 0.655)   |    0.636 ( 0.119)   |    2.747 ( 1.179)   |
 41.7-49.7  |       123    |    1.525 ( 0.605)   |    0.584 ( 0.115)   |    2.545 ( 0.971)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1248    |    1.547 ( 0.631)   |    0.713 ( 0.133)   |    2.960 ( 1.059)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0018 b=0.94
 e2 dimension: a=-0.0113 b=1.36
 e3 dimension: a=-0.0051 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3826 lp-corr:      3964
Maximum peak integral for reflections I/sig<=    100 - raw:    433674 lp-corr:    136628
Maximum peak integral for reflections I/sig<=  10000 - raw:   1856958 lp-corr:    417724
PROFFITPEAK - Finished at Mon May 08 20:57:39 2017
PROFFITMAIN - Started at Mon May 08 20:57:39 2017
OTKP changes: 1241 2 7 5 
OTKP changes: 1241 2 7 5 
OTKP changes: 1241 2 7 5 
   No constraint
   UB - matrix:
       0.095082    0.057489   -0.043812   (  0.000022    0.000023    0.000008 )
      -0.067611   -0.138589   -0.029765   (  0.000024    0.000025    0.000009 )
      -0.141373    0.105019   -0.015240   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033598   -0.000011    0.000001   (  0.000008    0.000006    0.000002 )
      -0.000011    0.033541    0.000006   (  0.000006    0.000009    0.000002 )
       0.000001    0.000006    0.003038   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095082    0.057489   -0.043812   (  0.000022    0.000023    0.000008 )
      -0.067611   -0.138589   -0.029765   (  0.000024    0.000025    0.000009 )
      -0.141373    0.105019   -0.015240   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033573    0.000000    0.000000   (  0.000003    0.000000    0.000000 )
       0.000000    0.033573    0.000000   (  0.000000    0.000003    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000001 )
UB fit with 1241 obs out of 1248 (total:1248,skipped:0) (99.44%)
    unit cell:
       3.8696(5)  3.8729(5) 12.8694(18)       
      90.033(11) 90.007(11) 89.982(11)  
      V = 192.87(4) 
    unit cell:
       3.87150(14)  3.87150(14) 12.8680(11)       
      90.0         90.0         90.0        
      V = 192.873(19) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed

*** 3D integration started - run 8 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
UB fit with 96 obs out of 99 (total:99,skipped:0) (96.97%)
   UB - matrix:
       0.094838    0.057590   -0.043796   (  0.000079    0.000131    0.000024 )
      -0.067945   -0.137761   -0.029999   (  0.000087    0.000144    0.000026 )
      -0.140932    0.105522   -0.015078   (  0.000081    0.000134    0.000024 )
   M - matrix:
       0.033473   -0.000050    0.000010   (  0.000030    0.000029    0.000006 )
      -0.000050    0.033429    0.000019   (  0.000029    0.000051    0.000009 )
       0.000010    0.000019    0.003045   (  0.000006    0.000009    0.000003 )
    unit cell:
       3.877(2)  3.879(2) 12.853(7)       
      90.11(5)  90.06(4)  89.92(5)  
      V = 193.31(19) 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
Run 8 Omega scan: (-87.000 - -12.000,75 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 576 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 8) *******
   No constraint
   UB - matrix:
       0.094806    0.057698   -0.043793   (  0.000081    0.000129    0.000024 )
      -0.068001   -0.137567   -0.029992   (  0.000095    0.000152    0.000029 )
      -0.140984    0.105699   -0.015072   (  0.000088    0.000141    0.000027 )
   M - matrix:
       0.033489   -0.000077    0.000012   (  0.000032    0.000031    0.000007 )
      -0.000077    0.033426    0.000006   (  0.000031    0.000053    0.000009 )
       0.000012    0.000006    0.003045   (  0.000007    0.000009    0.000003 )
   Constraint
   UB - matrix:
       0.094806    0.057698   -0.043793   (  0.000081    0.000129    0.000024 )
      -0.068001   -0.137567   -0.029992   (  0.000095    0.000152    0.000029 )
      -0.140984    0.105699   -0.015072   (  0.000088    0.000141    0.000027 )
   M - matrix:
       0.033513    0.000000    0.000000   (  0.000011    0.000000    0.000000 )
       0.000000    0.033513    0.000000   (  0.000000    0.000011    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000001 )
UB fit with 97 obs out of 99 (total:99,skipped:0) (97.98%)
    unit cell:
       3.876(2)  3.880(2) 12.855(7)       
      90.04(5)  90.07(5)  89.87(5)  
      V = 193.3(2) 
    unit cell:
       3.8759(6)  3.8759(6) 12.868(3)       
      90.0       90.0       90.0      
      V = 193.30(6) 
*** End best per run unit cell (run 8) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095158    0.057574   -0.043862   (  0.000022    0.000023    0.000008 )
      -0.067712   -0.138797   -0.029799   (  0.000026    0.000027    0.000010 )
      -0.141552    0.105120   -0.015248   (  0.000023    0.000024    0.000008 )
   M - matrix:
       0.033677   -0.000003    0.000002   (  0.000008    0.000006    0.000002 )
      -0.000003    0.033630    0.000008   (  0.000006    0.000009    0.000002 )
       0.000002    0.000008    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095158    0.057574   -0.043862   (  0.000022    0.000023    0.000008 )
      -0.067712   -0.138797   -0.029799   (  0.000026    0.000027    0.000010 )
      -0.141552    0.105120   -0.015248   (  0.000023    0.000024    0.000008 )
   M - matrix:
       0.033649    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033649    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003046   (  0.000000    0.000000    0.000001 )
UB fit with 1241 obs out of 1248 (total:1248,skipped:0) (99.44%)
    unit cell:
       3.8651(5)  3.8678(6) 12.8553(18)       
      90.044(12) 90.013(11) 89.995(11)  
      V = 192.18(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.8520(16)       
      90.0       90.0       90.0        
      V = 192.18(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
3907 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 20:57:44 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - -12.000,75 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1911.9181 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-22943.0195 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.79 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      267     687     996    1231    1405    1913    2608    3294    3713    3878    3906
Percent      6.8    17.6    25.5    31.5    36.0    49.0    66.8    84.3    95.1    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3903     99.90 (completely separated)
 10- 20            4      0.10
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3907    100.00%
Overall                   0.11% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    422156           390       1021684.74          70.63     100.00
    421698-    187492           390        281387.43          35.50     100.00
    187475-    108992           390        140444.38          22.54     100.00
    108988-     63462           390         84016.93          15.87     100.00
     63404-     37300           390         49079.97          10.36     100.00
     37183-     21226           390         28762.96           7.16      95.64
     21205-     11046           390         15788.04           4.36      63.85
     11031-      5288           390          7814.29           2.30      23.08
      5265-      1314           390          3301.79           1.03       3.33
      1311-    -22943           396         -1709.79          -0.32       0.00
------------------------------------------------------------------------------------
   4926351-    -22943          3906        162803.98          16.92      68.48
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           390        510895.16          45.50       87.44
      1.87-      1.60           390        230889.95          26.76       82.82
      1.60-      1.34           390        247922.61          23.04       85.38
      1.34-      1.21           390        112853.96          15.07       71.28
      1.21-      1.10           390        185049.45          21.08       81.54
      1.10-      1.02           390        115300.28          13.85       83.59
      1.02-      0.93           390         73753.78           8.16       59.23
      0.93-      0.87           390         56961.48           6.66       50.26
      0.87-      0.82           390         61673.69           5.63       47.95
      0.82-      0.71           396         34710.08           3.61       35.86
------------------------------------------------------------------------------------
      6.41-      0.71          3906        162803.98          16.92       68.48
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:57:45 2017
Sorting 3906 observations
123 unique observations with >     7.00 F2/sig(F2)
3906 observations in 8 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      73     718
Total number of frames 718
Maximum number of 123 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
3906 observations in 8 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
    8       0      12     124
Total number of frames 124
Number of detector regions 16
Observations within the detector region: min=124 (region #14), max=375 (region #4), average=244.1
2115 observations >     7.00 F2/sig(F2)
2115 observations in 8 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
    8       0      12     124
Total number of frames 124
Observations within the detector region: min=65 (region #14), max=200 (region #7), average=132.2
Removing 'redundancy=1' reflections
Average redundancy: 14.6 (Out of 2115 removed 9 = 2106, unique = 144)
2106 observations in 8 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
    8       0      12     124
Total number of frames 124
Observations within the detector region: min=65 (region #14), max=200 (region #7), average=131.6
144 unique data precomputed (should be 144)
144 unique data with 2106 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 14.6 (Out of 2106 removed 0 = 2106, unique = 144)
144 unique data precomputed (should be 144)
144 unique data with 2106 observations
RMS deviation of equivalent data = 0.40647
Rint = 0.20465
10 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.18264,  wR=   0.35809
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.19592,  wR=   0.36137,  Acormin=0.765,  Acormax=1.284, Acor_av=0.925
 F test:    Probability=0.000, F=     0.867
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.19567,  wR=   0.35993,  Acormin=0.756,  Acormax=1.312, Acor_av=0.925
 F test:    Probability=0.000, F=     0.868
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.19153,  wR=   0.35206,  Acormin=0.431,  Acormax=1.855, Acor_av=0.798
 F test:    Probability=0.000, F=     0.903
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.19069,  wR=   0.34969,  Acormin=0.386,  Acormax=1.817, Acor_av=0.788
 F test:    Probability=0.000, F=     0.909
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20452,  wR=   0.35761,  Acormin=0.313,  Acormax=1.959, Acor_av=0.683
 F test:    Probability=0.000, F=     0.788
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19335,  wR=   0.33977,  Acormin=0.242,  Acormax=2.420, Acor_av=0.705
 F test:    Probability=0.000, F=     0.880
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.19236,  wR=   0.33773,  Acormin=0.253,  Acormax=2.392, Acor_av=0.703
 F test:    Probability=0.000, F=     0.888
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.20669,  wR=   0.34310,  Acormin=0.198,  Acormax=2.262, Acor_av=0.634
 F test:    Probability=0.000, F=     0.766
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.27934,  wR=   0.41637,  Acormin=-0.048,  Acormax=2.264, Acor_av=0.348
 F test:    Probability=0.000, F=     0.417
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19419,  wR=   0.32595,  Acormin=0.133,  Acormax=2.515, Acor_av=0.619
 F test:    Probability=0.000, F=     0.865
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.21837,  wR=   0.33507,  Acormin=-0.006,  Acormax=1.941, Acor_av=0.537
 F test:    Probability=0.000, F=     0.683
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14781,  wR=   0.28068,  Acormin=0.050,  Acormax=0.267, Acor_av=0.120
 F test:    Probability=1.000, F=     1.485
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14504,  wR=   0.27572,  Acormin=0.046,  Acormax=0.273, Acor_av=0.122
 F test:    Probability=1.000, F=     1.533
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.14198,  wR=   0.26968,  Acormin=0.051,  Acormax=0.297, Acor_av=0.124
 F test:    Probability=1.000, F=     1.587

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22006
There are 124 active scales (one needs to be fixed)
Refinement control: frame scale #116 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00436
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 152 pars with 11628 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.40647
Using Levenberg-Marquardt:    0.00010
New wR=   0.24930
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.20465 with corrections    0.17010
Rint for all data:        0.22006 with corrections    0.18597
11 observations identified as outliers and rejected
Cycle 2
wR=   0.21293
Using Levenberg-Marquardt:    0.00001
New wR=   0.20152
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18544 with corrections    0.14949
Rint for all data:        0.22006 with corrections    0.17692
3 observations identified as outliers and rejected
Cycle 3
wR=   0.19684
Using Levenberg-Marquardt:    0.00000
New wR=   0.19358
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18346 with corrections    0.14314
Rint for all data:        0.22006 with corrections    0.17305
1 observations identified as outliers and rejected
Cycle 4
wR=   0.19133
Using Levenberg-Marquardt:    0.00000
New wR=   0.19222
Using Levenberg-Marquardt:    0.00000
New wR=   0.19222
Using Levenberg-Marquardt:    0.00001
New wR=   0.19222
Using Levenberg-Marquardt:    0.00010
New wR=   0.19217
Using Levenberg-Marquardt:    0.00100
New wR=   0.19183
Using Levenberg-Marquardt:    0.01000
New wR=   0.19099
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18121 with corrections    0.14048
Rint for all data:        0.22006 with corrections    0.17163
0 observations identified as outliers and rejected
Cycle 5
wR=   0.19099
Using Levenberg-Marquardt:    0.00100
New wR=   0.19181
Using Levenberg-Marquardt:    0.01000
New wR=   0.19030
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18121 with corrections    0.14059
Rint for all data:        0.22006 with corrections    0.17184
0 observations identified as outliers and rejected
Final wR=   0.19030
Final frame scales: Min=  0.6363 Max=  1.8046
Final detector scales: Min=  0.8984 Max=  1.0016
Final absorption correction factors: Amin=  0.4372 Amax=  1.7284
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-24188.6152 max=3952142.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=375.2012 max=26607.4082

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/8 frame:2/111
3906 reflections read from tmp file
826 reflections are rejected (815 as outliers, 11 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     14     13     20     16      9      9      7     14    170

Initial Chi^2=   2.27230
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.99606
Current error model SIG(F2)^2 = 260.79*I_RAW +  73.30*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99517
Current error model SIG(F2)^2 = 249.59*I_RAW +  85.96*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99946
Current error model SIG(F2)^2 = 247.14*I_RAW +  87.19*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99994
Current error model SIG(F2)^2 = 246.86*I_RAW +  87.34*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99994
Final error model SIG(F2)^2 = 246.86*I_RAW +  87.34*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3952142-    409807           390        925661.58          29.50     100.00
    409685-    183787           390        269935.98          14.97     100.00
    183304-    103146           390        133492.28          10.06     100.00
    103020-     59191           390         81569.79           7.41     100.00
     59153-     35027           390         46162.81           5.15      97.69
     35027-     21055           390         27803.49           4.07      72.82
     20994-     10849           390         15688.11           2.83      35.38
     10826-      5297           390          7780.81           1.82       5.38
      5284-      1280           390          3278.55           1.05       0.26
      1246-    -24189           396         -1803.30          -0.38       0.00
------------------------------------------------------------------------------------
   3952142-    -24189          3906        150722.35           7.64      61.06
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           390        459767.41          19.41       83.59
      1.87-      1.60           390        228082.20          11.67       76.15
      1.60-      1.34           390        231158.20          10.20       77.95
      1.34-      1.21           390        104440.55           6.83       64.87
      1.21-      1.10           390        168794.87           9.36       77.44
      1.10-      1.02           390        106943.53           6.46       71.28
      1.02-      0.93           390         71173.37           4.04       51.28
      0.93-      0.87           390         52706.21           3.39       44.62
      0.87-      0.82           390         53799.29           2.98       36.67
      0.82-      0.71           396         32181.62           2.11       27.27
------------------------------------------------------------------------------------
      6.41-      0.71          3906        150722.35           7.64       61.06
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           390        459767.41          19.41       83.59
      6.41-      1.60           780        343924.81          15.54       79.87
      6.41-      1.34          1170        306335.94          13.76       79.23
      6.41-      1.21          1560        255862.09          12.03       75.64
      6.41-      1.10          1950        238448.65          11.49       76.00
      6.41-      1.02          2340        216531.13          10.65       75.21
      6.41-      0.93          2730        195765.73           9.71       71.79
      6.41-      0.87          3120        177883.29           8.92       68.40
      6.41-      0.82          3510        164096.18           8.26       64.87
      6.41-      0.71          3906        150722.35           7.64       61.06
------------------------------------------------------------------------------------
      6.41-      0.71          3906        150722.35           7.64       61.06
 
Scale applied to data: s=0.253 (maximum obs:3952142.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.172; Rsigma      0.074:  data 3906  -> merged 283
With outlier rejection...
Rint      0.154; Rsigma      0.074:  data 3874  -> merged 283
Rejected total: 32, method kkm 17, method Blessing 15

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.852), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713641, 6.425982


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.85 -    1.87       20       21    21.85    95.24      437
   1.85 -    1.44       21       21    26.57   100.00      558
   1.43 -    1.24       21       21    20.81   100.00      437
   1.23 -    1.14       21       21    20.10   100.00      422
   1.12 -    1.04       21       21    17.71   100.00      372
   1.04 -    0.96       21       21    14.62   100.00      307
   0.96 -    0.92       21       21    12.52   100.00      263
   0.92 -    0.88       21       21    12.52   100.00      263
   0.88 -    0.85       21       21    11.57   100.00      243
   0.84 -    0.80       29       29    11.17   100.00      324
 ---------------------------------------------------------------
  12.85 -    0.80      217      218    16.71    99.54     3626
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:57:45 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865129   3.867844  12.855330  90.0444  90.0127  89.9947 

    3874 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.59


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1931   1943   1904   1941   2889   2590   2602   3874


N (int>3sigma) =      0   1175   1191   1266   1067   1816   1574   1576   2361


Mean intensity =    0.0   39.5   38.2   26.8   17.3   34.9   39.2   39.2   38.0


Mean int/sigma =    0.0    7.9    7.7    6.9    4.8    7.5    7.6    7.6    7.6

Lattice type: P chosen          Volume:       192.18

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.868   12.855   89.96   89.99   89.99 

Niggli form:     a.a =    14.939      b.b =    14.960      c.c =   165.260
                 b.c =     0.039      a.c =     0.011      a.b =     0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.045    TETRAGONAL P-lattice R(int) = 0.154 [  3591] Vol =    192.2
Cell:    3.865   3.868  12.855   89.96   89.99   89.99    Volume:       192.18
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.045  ORTHORHOMBIC C-lattice R(int) = 0.154 [  3548] Vol =    384.4
Cell:    5.468   5.468  12.855   89.98   89.96   89.96    Volume:       384.37
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.040  ORTHORHOMBIC P-lattice R(int) = 0.152 [  3528] Vol =    192.2
Cell:    3.865   3.868  12.855   89.96   89.99   89.99    Volume:       192.18
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.035    MONOCLINIC C-lattice R(int) = 0.151 [  3318] Vol =    192.2
Cell:    5.468   5.468  12.855   89.98   90.04   90.04    Volume:       384.37
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.035    MONOCLINIC C-lattice R(int) = 0.151 [  3318] Vol =    192.2
Cell:    5.468   5.468  12.855   90.02   90.04   89.96    Volume:       384.37
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.039    MONOCLINIC P-lattice R(int) = 0.150 [  3301] Vol =    192.2
Cell:    3.865   3.868  12.855   90.04   90.01   89.99    Volume:       192.18
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.040    MONOCLINIC P-lattice R(int) = 0.150 [  3349] Vol =    192.2
Cell:    3.865  12.855   3.868   89.96   90.01   90.01    Volume:       192.18
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.011    MONOCLINIC P-lattice R(int) = 0.149 [  3297] Vol =    192.2
Cell:    3.868   3.865  12.855   90.01   90.04   89.99    Volume:       192.18
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.144 [  2918] Vol =    192.2
Cell:    3.865   3.868  12.855   89.96   89.99   89.99    Volume:       192.18
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1931   1943   1904   1941   2889   2602   2590   3874


N (int>3sigma) =      0   1175   1191   1266   1067   1816   1576   1574   2361


Mean intensity =    0.0   39.5   38.2   26.8   17.3   34.9   39.2   39.2   38.0


Mean int/sigma =    0.0    7.9    7.7    6.9    4.8    7.5    7.6    7.6    7.6


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.046 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        51    79   100    30   658   611   621   426
 N I>3s   30    49     0     0   487   396   381   251
 <I>    72.2  59.7   0.1   0.1  37.2  46.3  22.5  33.5
 <I/s>   9.1  10.0   0.2   0.2   9.3   9.6   5.8   6.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.154     3502
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.155     3574

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865129   3.867844  12.855330  89.9556  89.9873  89.9947
ZERR    1.00   0.000523   0.000562   0.001840   0.0117   0.0113   0.0114
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3293588-  297368      526      512       28   18.3    774825.12    26.58    0.127    0.152
   294260-  116319      459      455       28   16.3    197678.75    12.08    0.174    0.209
   114655-   75918      443      434       28   15.5    103553.46     8.41    0.192    0.231
    74837-   44721      390      388       28   13.9     56900.26     5.97    0.236    0.272
    43842-   27852      372      371       28   13.3     34800.39     4.01    0.279    0.324
    27564-   15911      409      409       28   14.6     22342.08     3.53    0.274    0.332
    15826-    8437      312      312       28   11.1     11944.57     2.24    0.332    0.442
     7823-    3636      357      357       28   12.8      5806.97     1.44    0.433    0.618
     3525-     906      328      328       28   11.7      2103.29     0.54    0.837    1.756
      814-   -4515      310      308       31    9.9       -58.43     0.03    0.978    4.410
------------------------------------------------------------------------------------------
  3293588-   -4515     3906     3874      283   13.7    150282.48     7.59    0.154    0.191
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      637      631       28            22.5    387434.00    17.12    0.127    0.151     0.035
1.67-1.28      677      669       28            23.9    181125.76     8.95    0.142    0.161     0.063
1.27-1.12      577      573       28            20.5    146506.65     8.12    0.164    0.209     0.080
1.10-1.02      492      489       28            17.5    105874.41     6.54    0.205    0.260     0.108
1.01-0.93      360      359       28            12.8     75588.90     4.15    0.250    0.273     0.139
0.93-0.88      355      352       28            12.6     47606.46     3.26    0.215    0.281     0.194
0.88-0.83      323      322       28            11.5     67839.91     3.47    0.132    0.134     0.153
0.83-0.78      283      282       28            10.1     32517.63     2.04    0.261    0.347     0.259
0.78-0.76      117      113       28             4.0     29297.13     2.11    0.275    0.257     0.294
0.76-0.71       85       84       31             2.7     31077.98     2.26    0.200    0.204     0.274
------------------------------------------------------------------------------------------------------
 inf-0.71     3906     3874      283            13.7    150282.48     7.59    0.154    0.191     0.074
 inf-0.80     3653     3626      217            16.7    158594.10     7.96    0.153    0.188     0.071
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      631       29       28   96.6     22.5    387434.00    82.59    0.127    0.007
1.67-1.28      669       28       28  100.0     23.9    181125.76    41.86    0.142    0.013
1.27-1.12      573       28       28  100.0     20.5    146506.65    35.38    0.164    0.020
1.10-1.02      489       28       28  100.0     17.5    105874.41    26.69    0.205    0.028
1.01-0.93      359       28       28  100.0     12.8     75588.90    14.77    0.250    0.038
0.93-0.88      352       28       28  100.0     12.6     47606.46    11.60    0.215    0.059
0.88-0.83      322       28       28  100.0     11.5     67839.91    11.13    0.132    0.041
0.83-0.78      282       28       28  100.0     10.1     32517.63     6.61    0.261    0.092
0.78-0.76      113       28       28  100.0      4.0     29297.13     4.39    0.275    0.153
0.76-0.71       84       53       31   58.5      2.7     31077.98     4.04    0.200    0.154
--------------------------------------------------------------------------------------------
 inf-0.71     3874      306      283   92.5     13.7    150282.48    33.33    0.154    0.028
 inf-0.80     3626      218      217   99.5     16.7    158594.10    35.29    0.153    0.021
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095158    0.057574   -0.043862   (  0.000022    0.000023    0.000008 )
      -0.067712   -0.138797   -0.029799   (  0.000026    0.000027    0.000010 )
      -0.141552    0.105120   -0.015248   (  0.000023    0.000024    0.000008 )
   M - matrix:
       0.033677   -0.000003    0.000002   (  0.000008    0.000006    0.000002 )
      -0.000003    0.033630    0.000008   (  0.000006    0.000009    0.000002 )
       0.000002    0.000008    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095158    0.057574   -0.043862   (  0.000022    0.000023    0.000008 )
      -0.067712   -0.138797   -0.029799   (  0.000026    0.000027    0.000010 )
      -0.141552    0.105120   -0.015248   (  0.000023    0.000024    0.000008 )
   M - matrix:
       0.033649    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033649    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003046   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8651(5)  3.8678(6) 12.8553(18)       
      90.044(12) 90.013(11) 89.995(11)  
      V = 192.18(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.8520(16)       
      90.0       90.0       90.0        
      V = 192.18(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - -12.000,75 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1911.9181 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24432.0000
PROFFIT INFO: num of signal pixels: min=295 max=3000
PROFFIT INFO: Inet: min=-22943.0195 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.79 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      534    1374    1992    2462    2810    3826    5216    6588    7426    7756    7812
Percent      6.8    17.6    25.5    31.5    36.0    49.0    66.8    84.3    95.1    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         3903     99.90 (completely separated)
 10- 20            4      0.10
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         3907    100.00%
Overall                   0.11% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    422156           390       1021684.74          70.63     100.00
    421698-    187492           390        281387.43          35.50     100.00
    187475-    108992           390        140444.38          22.54     100.00
    108988-     63462           390         84016.93          15.87     100.00
     63404-     37300           390         49079.97          10.36     100.00
     37183-     21226           390         28762.96           7.16      95.64
     21205-     11046           390         15788.04           4.36      63.85
     11031-      5288           390          7814.29           2.30      23.08
      5265-      1314           390          3301.79           1.03       3.33
      1311-    -22943           396         -1709.79          -0.32       0.00
------------------------------------------------------------------------------------
   4926351-    -22943          3906        162803.98          16.92      68.48
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           390        510895.16          45.50       87.44
      1.87-      1.60           390        230889.95          26.76       82.82
      1.60-      1.34           390        247922.61          23.04       85.38
      1.34-      1.21           390        112853.96          15.07       71.28
      1.21-      1.10           390        185049.45          21.08       81.54
      1.10-      1.02           390        115300.28          13.85       83.59
      1.02-      0.93           390         73753.78           8.16       59.23
      0.93-      0.87           390         56961.48           6.66       50.26
      0.87-      0.82           390         61673.69           5.63       47.95
      0.82-      0.71           396         34710.08           3.61       35.86
------------------------------------------------------------------------------------
      6.41-      0.71          3906        162803.98          16.92       68.48
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 20:57:46 2017
Sorting 3906 observations
92 unique observations with >     7.00 F2/sig(F2)
3906 observations in 8 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      73     718
Total number of frames 718
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
3906 observations in 8 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       8      50
    5       0       8      59
    6       0      12      72
    7       0      12      85
    8       0       9      95
Total number of frames 95
Number of detector regions 16
Observations within the detector region: min=124 (region #14), max=375 (region #4), average=244.1
2115 observations >     7.00 F2/sig(F2)
2115 observations in 8 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0       9      93
Total number of frames 93
Observations within the detector region: min=65 (region #14), max=200 (region #7), average=132.2
Removing 'redundancy=1' reflections
Average redundancy: 19.2 (Out of 2115 removed 5 = 2110, unique = 110)
2110 observations in 8 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0       9      93
Total number of frames 93
Observations within the detector region: min=65 (region #14), max=200 (region #7), average=131.9
110 unique data precomputed (should be 110)
110 unique data with 2110 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 19.2 (Out of 2110 removed 0 = 2110, unique = 110)
110 unique data precomputed (should be 110)
110 unique data with 2110 observations
RMS deviation of equivalent data = 0.41494
Rint = 0.20546
10 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.18333,  wR=   0.35883
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.19686,  wR=   0.36206,  Acormin=0.764,  Acormax=1.283, Acor_av=0.926
 F test:    Probability=0.000, F=     0.865
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.19694,  wR=   0.36064,  Acormin=0.752,  Acormax=1.315, Acor_av=0.925
 F test:    Probability=0.000, F=     0.863
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.19402,  wR=   0.35259,  Acormin=0.429,  Acormax=1.848, Acor_av=0.800
 F test:    Probability=0.000, F=     0.887
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.19344,  wR=   0.35034,  Acormin=0.382,  Acormax=1.814, Acor_av=0.789
 F test:    Probability=0.000, F=     0.891
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20709,  wR=   0.36063,  Acormin=0.308,  Acormax=1.981, Acor_av=0.681
 F test:    Probability=0.000, F=     0.774
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19526,  wR=   0.34173,  Acormin=0.250,  Acormax=2.431, Acor_av=0.706
 F test:    Probability=0.000, F=     0.870
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.19444,  wR=   0.33956,  Acormin=0.264,  Acormax=2.400, Acor_av=0.703
 F test:    Probability=0.000, F=     0.876
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.20858,  wR=   0.34672,  Acormin=0.193,  Acormax=2.273, Acor_av=0.632
 F test:    Probability=0.000, F=     0.758
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28451,  wR=   0.42337,  Acormin=-0.059,  Acormax=2.264, Acor_av=0.343
 F test:    Probability=0.000, F=     0.405
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19672,  wR=   0.32755,  Acormin=0.117,  Acormax=2.503, Acor_av=0.615
 F test:    Probability=0.000, F=     0.849
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.22281,  wR=   0.33745,  Acormin=-0.017,  Acormax=1.941, Acor_av=0.532
 F test:    Probability=0.000, F=     0.661
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14948,  wR=   0.28142,  Acormin=0.048,  Acormax=0.257, Acor_av=0.115
 F test:    Probability=1.000, F=     1.463
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14675,  wR=   0.27633,  Acormin=0.042,  Acormax=0.261, Acor_av=0.117
 F test:    Probability=1.000, F=     1.510
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.14377,  wR=   0.27043,  Acormin=0.047,  Acormax=0.273, Acor_av=0.119
 F test:    Probability=1.000, F=     1.561

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22118
There are 93 active scales (one needs to be fixed)
Refinement control: frame scale #34 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00435
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 121 pars with 7381 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.41494
Using Levenberg-Marquardt:    0.00010
New wR=   0.26072
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.20546 with corrections    0.17506
Rint for all data:        0.22118 with corrections    0.19121
11 observations identified as outliers and rejected
Cycle 2
wR=   0.22276
Using Levenberg-Marquardt:    0.00001
New wR=   0.20860
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18583 with corrections    0.14765
Rint for all data:        0.22118 with corrections    0.17708
6 observations identified as outliers and rejected
Cycle 3
wR=   0.19701
Using Levenberg-Marquardt:    0.00000
New wR=   0.19213
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18240 with corrections    0.14146
Rint for all data:        0.22118 with corrections    0.17453
1 observations identified as outliers and rejected
Cycle 4
wR=   0.18923
Using Levenberg-Marquardt:    0.00000
New wR=   0.18848
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18168 with corrections    0.14103
Rint for all data:        0.22118 with corrections    0.17448
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18848
Using Levenberg-Marquardt:    0.00000
New wR=   0.18752
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18168 with corrections    0.14053
Rint for all data:        0.22118 with corrections    0.17384
0 observations identified as outliers and rejected
Final wR=   0.18752
Final frame scales: Min=  0.6226 Max=  1.7677
Final detector scales: Min=  0.8812 Max=  1.0000
Final absorption correction factors: Amin=  0.3410 Amax=  1.7534
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-19797.0117 max=4140317.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=377.6550 max=25176.7930

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/8 frame:2/111
3906 reflections read from tmp file
855 reflections are rejected (846 as outliers, 9 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      4      8      7     10     11     12      6     10    130

Initial Chi^2=   2.11600
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   1.00556
Current error model SIG(F2)^2 = 243.20*I_RAW +  72.80*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99553
Current error model SIG(F2)^2 = 235.05*I_RAW +  85.52*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99936
Current error model SIG(F2)^2 = 232.51*I_RAW +  87.14*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99990
Current error model SIG(F2)^2 = 232.14*I_RAW +  87.40*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99990
Final error model SIG(F2)^2 = 232.14*I_RAW +  87.40*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4140318-    404839           390        936167.64          30.55     100.00
    402493-    181825           390        269458.60          15.28     100.00
    181484-    103597           390        134018.42          10.45     100.00
    103532-     59558           390         81692.86           7.59     100.00
     59511-     35303           390         46267.46           5.32      98.46
     35214-     20958           390         27806.77           4.15      75.64
     20814-     10931           390         15567.95           2.89      37.69
     10908-      5217           390          7825.36           1.86       6.41
      5213-      1247           390          3289.75           1.07       0.77
      1247-    -19797           396         -1748.35          -0.39       0.00
------------------------------------------------------------------------------------
   4140318-    -19797          3906        151798.42           7.86      61.80
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           390        467468.48          20.01       85.13
      1.87-      1.60           390        231093.07          12.02       76.41
      1.60-      1.34           390        232569.30          10.51       78.97
      1.34-      1.21           390        104489.42           7.03       65.38
      1.21-      1.10           390        169347.81           9.64       77.44
      1.10-      1.02           390        106781.18           6.65       72.82
      1.02-      0.93           390         70729.69           4.16       51.79
      0.93-      0.87           390         52313.40           3.49       44.62
      0.87-      0.82           390         53479.39           3.06       37.44
      0.82-      0.71           396         31562.25           2.17       28.54
------------------------------------------------------------------------------------
      6.41-      0.71          3906        151798.42           7.86       61.80
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           390        467468.48          20.01       85.13
      6.41-      1.60           780        349280.78          16.02       80.77
      6.41-      1.34          1170        310376.95          14.18       80.17
      6.41-      1.21          1560        258905.07          12.39       76.47
      6.41-      1.10          1950        240993.62          11.84       76.67
      6.41-      1.02          2340        218624.88          10.98       76.03
      6.41-      0.93          2730        197496.99          10.00       72.56
      6.41-      0.87          3120        179349.04           9.19       69.07
      6.41-      0.82          3510        165363.53           8.51       65.56
      6.41-      0.71          3906        151798.42           7.86       61.80
------------------------------------------------------------------------------------
      6.41-      0.71          3906        151798.42           7.86       61.80
 
Scale applied to data: s=0.242 (maximum obs:4140317.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.174; Rsigma      0.071:  data 3906  -> merged 207
With outlier rejection...
Rint      0.155; Rsigma      0.072:  data 3881  -> merged 207
Rejected total: 25, method kkm 9, method Blessing 16

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.852), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713640, 6.425986


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.85 -    2.14       15       16    20.60    93.75      309
   2.08 -    1.60       16       16    31.63   100.00      506
   1.55 -    1.29       16       16    28.56   100.00      457
   1.29 -    1.18       16       16    28.38   100.00      454
   1.17 -    1.07       16       16    23.13   100.00      370
   1.06 -    0.97       16       16    24.38   100.00      390
   0.97 -    0.93       16       16    18.25   100.00      292
   0.93 -    0.88       16       16    16.38   100.00      262
   0.88 -    0.84       16       16    18.00   100.00      288
   0.84 -    0.80       19       19    15.95   100.00      303
 ---------------------------------------------------------------
  12.85 -    0.80      162      163    22.41    99.39     3631
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 20:57:45 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865129   3.867844  12.855330  90.0444  90.0127  89.9947 

    3874 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.59


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1931   1943   1904   1941   2889   2590   2602   3874


N (int>3sigma) =      0   1175   1191   1266   1067   1816   1574   1576   2361


Mean intensity =    0.0   39.5   38.2   26.8   17.3   34.9   39.2   39.2   38.0


Mean int/sigma =    0.0    7.9    7.7    6.9    4.8    7.5    7.6    7.6    7.6

Lattice type: P chosen          Volume:       192.18

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.865    3.868   12.855   89.96   89.99   89.99 

Niggli form:     a.a =    14.939      b.b =    14.960      c.c =   165.260
                 b.c =     0.039      a.c =     0.011      a.b =     0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.045    TETRAGONAL P-lattice R(int) = 0.154 [  3591] Vol =    192.2
Cell:    3.865   3.868  12.855   89.96   89.99   89.99    Volume:       192.18
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.045  ORTHORHOMBIC C-lattice R(int) = 0.154 [  3548] Vol =    384.4
Cell:    5.468   5.468  12.855   89.98   89.96   89.96    Volume:       384.37
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.040  ORTHORHOMBIC P-lattice R(int) = 0.152 [  3528] Vol =    192.2
Cell:    3.865   3.868  12.855   89.96   89.99   89.99    Volume:       192.18
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.035    MONOCLINIC C-lattice R(int) = 0.151 [  3318] Vol =    192.2
Cell:    5.468   5.468  12.855   89.98   90.04   90.04    Volume:       384.37
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.035    MONOCLINIC C-lattice R(int) = 0.151 [  3318] Vol =    192.2
Cell:    5.468   5.468  12.855   90.02   90.04   89.96    Volume:       384.37
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.039    MONOCLINIC P-lattice R(int) = 0.150 [  3301] Vol =    192.2
Cell:    3.865   3.868  12.855   90.04   90.01   89.99    Volume:       192.18
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.040    MONOCLINIC P-lattice R(int) = 0.150 [  3349] Vol =    192.2
Cell:    3.865  12.855   3.868   89.96   90.01   90.01    Volume:       192.18
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.011    MONOCLINIC P-lattice R(int) = 0.149 [  3297] Vol =    192.2
Cell:    3.868   3.865  12.855   90.01   90.04   89.99    Volume:       192.18
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.144 [  2918] Vol =    192.2
Cell:    3.865   3.868  12.855   89.96   89.99   89.99    Volume:       192.18
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   1931   1943   1904   1941   2889   2602   2590   3874


N (int>3sigma) =      0   1175   1191   1266   1067   1816   1576   1574   2361


Mean intensity =    0.0   39.5   38.2   26.8   17.3   34.9   39.2   39.2   38.0


Mean int/sigma =    0.0    7.9    7.7    6.9    4.8    7.5    7.6    7.6    7.6


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.046 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        51    79   100    30   658   611   621   426
 N I>3s   30    49     0     0   487   396   381   251
 <I>    72.2  59.7   0.1   0.1  37.2  46.3  22.5  33.5
 <I/s>   9.1  10.0   0.2   0.2   9.3   9.6   5.8   6.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.154     3502
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.155     3574

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865129   3.867844  12.855330  89.9556  89.9873  89.9947
ZERR    1.00   0.000523   0.000562   0.001840   0.0117   0.0113   0.0114
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3333653-  290462      557      539       25   21.6    756350.11    26.63    0.128    0.150
   285874-  111700      565      563       25   22.5    171787.43    11.67    0.176    0.223
   111495-   55053      490      485       25   19.4     86222.52     7.75    0.219    0.270
    54168-   28579      563      563       25   22.5     40482.03     4.65    0.277    0.342
    28220-   14664      505      505       25   20.2     21361.04     3.48    0.275    0.341
    14351-    6403      351      351       25   14.0      9650.45     1.93    0.355    0.483
     6224-    2184      431      431       25   17.2      3899.81     1.08    0.583    0.944
     1928-   -1968      444      444       32   13.9       434.30     0.14    0.944    3.974
------------------------------------------------------------------------------------------
  3333653-   -1968     3906     3881      207   18.7    150746.36     7.80    0.155    0.188
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      607      602       25            24.1    366267.91    17.02    0.123    0.147     0.034
1.69-1.27      731      723       25            28.9    205167.10     9.77    0.143    0.152     0.057
1.26-1.07      687      683       25            27.3    140249.27     8.26    0.176    0.231     0.082
1.07-0.96      570      568       25            22.7    102680.31     6.01    0.215    0.265     0.109
0.96-0.89      432      429       25            17.2     57003.55     3.75    0.235    0.297     0.169
0.89-0.83      429      429       25            17.2     56173.06     3.12    0.163    0.193     0.164
0.82-0.77      298      298       25            11.9     27040.38     1.92    0.267    0.336     0.284
0.77-0.71      152      149       32             4.7     36872.84     2.57    0.230    0.242     0.246
------------------------------------------------------------------------------------------------------
 inf-0.71     3906     3881      207            18.7    150746.36     7.80    0.155    0.188     0.072
 inf-0.80     3653     3631      162            22.4    159124.55     8.18    0.154    0.185     0.069
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      602       26       25   96.2     24.1    366267.91    84.39    0.123    0.007
1.69-1.27      723       25       25  100.0     28.9    205167.10    54.31    0.143    0.012
1.26-1.07      683       25       25  100.0     27.3    140249.27    44.00    0.176    0.019
1.07-0.96      568       25       25  100.0     22.7    102680.31    29.80    0.215    0.026
0.96-0.89      429       25       25  100.0     17.2     57003.55    16.72    0.235    0.046
0.89-0.83      429       25       25  100.0     17.2     56173.06    12.49    0.163    0.039
0.82-0.77      298       25       25  100.0     11.9     27040.38     6.92    0.267    0.093
0.77-0.71      149       44       32   72.7      4.7     36872.84     6.31    0.230    0.114
--------------------------------------------------------------------------------------------
 inf-0.71     3881      220      207   94.1     18.7    150746.36    39.31    0.155    0.021
 inf-0.80     3631      163      162   99.4     22.4    159124.55    41.59    0.154    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:00:08 2017)
ID: 2156; threads 26; handles 891; mem 412520.00 (811488.00)kB; time: 2d 22h 24m 51s

MEMORY INFO: Memory PF:1008.0, Ph:1022.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.7,peak PF: 507.8, WS: 226.5, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:00:08 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000024    0.000008 )
      3.86872 (    0.00052 )     3.86925 (    0.00057 )    12.88557 (    0.00185 )
     89.93104 (    0.01177 )    89.70881 (    0.01126 )    89.99474 (    0.01140 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:00:08 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000024    0.000008 )
   M - matrix:
       0.033677   -0.000003    0.000002   (  0.000008    0.000006    0.000002 )
      -0.000003    0.033630    0.000008   (  0.000006    0.000009    0.000002 )
       0.000002    0.000008    0.003044   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.8856(18)       
      89.931(12) 89.709(11) 89.995(11)  
      V = 192.88(5) 
    unit cell:
       3.8670(2)  3.8670(2) 12.8520(16)       
      90.0       90.0       90.0        
      V = 192.18(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_76.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.rpb
PROFFITPEAK info: 300 peaks in the peak location table
UB fit with 93 obs out of 125 (total:125,skipped:0) (74.40%)
   UB - matrix:
       0.095494    0.057029   -0.043709   (  0.000156    0.000186    0.000047 )
      -0.067055   -0.138117   -0.029930   (  0.000183    0.000218    0.000055 )
      -0.141015    0.105336   -0.015197   (  0.000144    0.000172    0.000044 )
   M - matrix:
       0.033501   -0.000147   -0.000024   (  0.000056    0.000045    0.000012 )
      -0.000147    0.033424    0.000040   (  0.000045    0.000074    0.000014 )
      -0.000024    0.000040    0.003037   (  0.000012    0.000014    0.000005 )
    unit cell:
       3.875(3)  3.880(4) 12.870(12)       
      90.23(8)  89.86(7)  89.75(8)   
      V = 193.5(3) 
UB fit with 93 obs out of 125 (total:125,skipped:0) (74.40%)
   UB - matrix:
       0.095494    0.057029   -0.043709   (  0.000156    0.000186    0.000047 )
      -0.067055   -0.138117   -0.029930   (  0.000183    0.000218    0.000055 )
      -0.141015    0.105336   -0.015197   (  0.000144    0.000172    0.000044 )
   M - matrix:
       0.033501   -0.000147   -0.000024   (  0.000056    0.000045    0.000012 )
      -0.000147    0.033424    0.000040   (  0.000045    0.000074    0.000014 )
      -0.000024    0.000040    0.003037   (  0.000012    0.000014    0.000005 )
    unit cell:
       3.875(3)  3.880(4) 12.870(12)       
      90.23(8)  89.86(7)  89.75(8)   
      V = 193.5(3) 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
   UB - matrix:
       0.095229    0.057178   -0.043694   (  0.000157    0.000208    0.000052 )
      -0.067326   -0.138095   -0.029988   (  0.000149    0.000197    0.000049 )
      -0.141065    0.105286   -0.015169   (  0.000130    0.000172    0.000043 )
   M - matrix:
       0.033501   -0.000110   -0.000002   (  0.000051    0.000043    0.000012 )
      -0.000110    0.033425    0.000046   (  0.000043    0.000070    0.000014 )
      -0.000002    0.000046    0.003039   (  0.000012    0.000014    0.000006 )
UB fit with 107 obs out of 125 (total:125,skipped:0) (85.60%)
    unit cell:
       3.875(3)  3.880(4) 12.868(12)       
      90.26(8)  89.99(7)  89.81(7)   
      V = 193.5(3) 
UB fit with 107 obs out of 125 (total:125,skipped:0) (85.60%)
   UB - matrix:
       0.095229    0.057178   -0.043694   (  0.000157    0.000208    0.000052 )
      -0.067326   -0.138095   -0.029988   (  0.000149    0.000197    0.000049 )
      -0.141065    0.105286   -0.015169   (  0.000130    0.000172    0.000043 )
   M - matrix:
       0.033501   -0.000110   -0.000002   (  0.000051    0.000043    0.000012 )
      -0.000110    0.033425    0.000046   (  0.000043    0.000070    0.000014 )
      -0.000002    0.000046    0.003039   (  0.000012    0.000014    0.000006 )
    unit cell:
       3.875(3)  3.880(4) 12.868(12)       
      90.26(8)  89.99(7)  89.81(7)   
      V = 193.5(3) 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
125 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"
Run 8 Omega scan: (-87.000 - 13.000,100 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 679 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095229    0.057178   -0.043694   (  0.000157    0.000208    0.000052 )
      -0.067326   -0.138095   -0.029988   (  0.000149    0.000197    0.000049 )
      -0.141065    0.105286   -0.015169   (  0.000130    0.000172    0.000043 )
   M - matrix:
       0.033501   -0.000110   -0.000002   (  0.000051    0.000043    0.000012 )
      -0.000110    0.033425    0.000046   (  0.000043    0.000070    0.000014 )
      -0.000002    0.000046    0.003039   (  0.000012    0.000014    0.000006 )
UB fit with 107 obs out of 125 (total:125,skipped:0) (85.60%)
    unit cell:
       3.875(3)  3.880(4) 12.868(12)       
      90.26(8)  89.99(7)  89.81(7)   
      V = 193.5(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095229    0.057178   -0.043694   (  0.000157    0.000208    0.000052 )
      -0.067326   -0.138095   -0.029988   (  0.000149    0.000197    0.000049 )
      -0.141065    0.105286   -0.015169   (  0.000130    0.000172    0.000043 )
   M - matrix:
       0.033501   -0.000110   -0.000002   (  0.000051    0.000043    0.000012 )
      -0.000110    0.033425    0.000046   (  0.000043    0.000070    0.000014 )
      -0.000002    0.000046    0.003039   (  0.000012    0.000014    0.000006 )
UB fit with 107 obs out of 125 (total:125,skipped:0) (85.60%)
    unit cell:
       3.875(3)  3.880(4) 12.868(12)       
      90.26(8)  89.99(7)  89.81(7)   
      V = 193.5(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.rpb
76 of 225 peaks identified as outliers and rejected
149 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
149 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8.tabbin file
149 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.48  |        15    |    1.279 ( 0.302)   |    0.723 ( 0.101)   |    2.972 ( 0.659)   |
  2.46- 1.93  |        15    |    1.824 ( 0.346)   |    0.781 ( 0.085)   |    3.259 ( 0.649)   |
  1.92- 1.85  |        15    |    2.081 ( 0.508)   |    0.802 ( 0.103)   |    3.123 ( 0.902)   |
  1.83- 1.66  |        15    |    1.904 ( 0.517)   |    0.751 ( 0.188)   |    2.981 ( 1.056)   |
  1.66- 1.52  |        15    |    2.260 ( 0.566)   |    0.787 ( 0.115)   |    3.260 ( 0.898)   |
  1.48- 1.34  |        15    |    2.536 ( 0.545)   |    0.805 ( 0.180)   |    3.014 ( 1.004)   |
  1.33- 1.23  |        15    |    2.439 ( 0.715)   |    0.814 ( 0.135)   |    2.933 ( 1.239)   |
  1.23- 1.15  |        15    |    2.218 ( 0.769)   |    0.710 ( 0.162)   |    2.114 ( 1.004)   |
  1.14- 1.02  |        15    |    2.293 ( 0.657)   |    0.712 ( 0.139)   |    2.480 ( 1.071)   |
  1.00- 0.76  |        14    |    2.097 ( 0.658)   |    0.748 ( 0.175)   |    1.996 ( 1.158)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       149    |    2.093 ( 0.670)   |    0.763 ( 0.147)   |    2.819 ( 1.070)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
UB fit with 147 obs out of 149 (total:149,skipped:0) (98.66%)
   UB - matrix:
       0.094854    0.056886   -0.043835   (  0.000062    0.000081    0.000019 )
      -0.067824   -0.138194   -0.029986   (  0.000079    0.000104    0.000024 )
      -0.141197    0.105081   -0.015151   (  0.000063    0.000082    0.000019 )
   M - matrix:
       0.033534   -0.000068    0.000015   (  0.000024    0.000020    0.000005 )
      -0.000068    0.033376    0.000058   (  0.000020    0.000035    0.000006 )
       0.000015    0.000058    0.003050   (  0.000005    0.000006    0.000002 )
    unit cell:
       3.8734(15)  3.8826(18) 12.843(5)       
      90.33(3)    90.09(3)    89.88(3)  
      V = 193.14(14) 
OTKP changes: 147 1 1 1 
OTKP changes: 147 1 1 1 
   No constraint
   UB - matrix:
       0.094662    0.056696   -0.043761   (  0.000063    0.000082    0.000019 )
      -0.067706   -0.137864   -0.029909   (  0.000077    0.000100    0.000023 )
      -0.140952    0.104961   -0.015125   (  0.000063    0.000083    0.000019 )
   M - matrix:
       0.033413   -0.000093    0.000015   (  0.000024    0.000020    0.000005 )
      -0.000093    0.033238    0.000055   (  0.000020    0.000034    0.000006 )
       0.000015    0.000055    0.003038   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094662    0.056696   -0.043761   (  0.000063    0.000082    0.000019 )
      -0.067706   -0.137864   -0.029909   (  0.000077    0.000100    0.000023 )
      -0.140952    0.104961   -0.015125   (  0.000063    0.000083    0.000019 )
   M - matrix:
       0.033461    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033461    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003030   (  0.000000    0.000000    0.000001 )
UB fit with 147 obs out of 149 (total:149,skipped:0) (98.66%)
    unit cell:
       3.8804(15)  3.8907(17) 12.868(5)       
      90.31(3)    90.08(3)    89.84(3)  
      V = 194.27(14) 
    unit cell:
       3.8812(6)  3.8812(6) 12.897(3)       
      90.0       90.0       90.0      
      V = 194.27(6) 

*** 3D peak analysis started - run 8 (2nd cycle) ***
Run 8 Omega scan: (-87.000 - 13.000,100 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 678 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094662    0.056696   -0.043761   (  0.000063    0.000082    0.000019 )
      -0.067706   -0.137864   -0.029909   (  0.000077    0.000100    0.000023 )
      -0.140952    0.104961   -0.015125   (  0.000063    0.000083    0.000019 )
   M - matrix:
       0.033413   -0.000093    0.000015   (  0.000024    0.000020    0.000005 )
      -0.000093    0.033238    0.000055   (  0.000020    0.000034    0.000006 )
       0.000015    0.000055    0.003038   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094662    0.056696   -0.043761   (  0.000063    0.000082    0.000019 )
      -0.067706   -0.137864   -0.029909   (  0.000077    0.000100    0.000023 )
      -0.140952    0.104961   -0.015125   (  0.000063    0.000083    0.000019 )
   M - matrix:
       0.033461    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033461    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003030   (  0.000000    0.000000    0.000001 )
UB fit with 147 obs out of 149 (total:149,skipped:0) (98.66%)
    unit cell:
       3.8804(15)  3.8907(17) 12.868(5)       
      90.31(3)    90.08(3)    89.84(3)  
      V = 194.27(14) 
    unit cell:
       3.8812(6)  3.8812(6) 12.897(3)       
      90.0       90.0       90.0      
      V = 194.27(6) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094662    0.056696   -0.043761   (  0.000063    0.000082    0.000019 )
      -0.067706   -0.137864   -0.029909   (  0.000077    0.000100    0.000023 )
      -0.140952    0.104961   -0.015125   (  0.000063    0.000083    0.000019 )
   M - matrix:
       0.033413   -0.000093    0.000015   (  0.000024    0.000020    0.000005 )
      -0.000093    0.033238    0.000055   (  0.000020    0.000034    0.000006 )
       0.000015    0.000055    0.003038   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094662    0.056696   -0.043761   (  0.000063    0.000082    0.000019 )
      -0.067706   -0.137864   -0.029909   (  0.000077    0.000100    0.000023 )
      -0.140952    0.104961   -0.015125   (  0.000063    0.000083    0.000019 )
   M - matrix:
       0.033461    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033461    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003030   (  0.000000    0.000000    0.000001 )
UB fit with 147 obs out of 149 (total:149,skipped:0) (98.66%)
    unit cell:
       3.8804(15)  3.8907(17) 12.868(5)       
      90.31(3)    90.08(3)    89.84(3)  
      V = 194.27(14) 
    unit cell:
       3.8812(6)  3.8812(6) 12.897(3)       
      90.0       90.0       90.0      
      V = 194.27(6) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.rpb
78 of 230 peaks identified as outliers and rejected
152 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
152 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8.tabbin file
152 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.48  |        15    |    1.271 ( 0.306)   |    0.717 ( 0.107)   |    3.116 ( 0.741)   |
  2.47- 1.92  |        15    |    1.763 ( 0.385)   |    0.779 ( 0.085)   |    3.143 ( 0.794)   |
  1.88- 1.72  |        15    |    2.101 ( 0.589)   |    0.807 ( 0.133)   |    3.241 ( 0.966)   |
  1.71- 1.66  |        15    |    2.147 ( 0.514)   |    0.777 ( 0.137)   |    3.366 ( 0.986)   |
  1.66- 1.49  |        15    |    2.336 ( 0.581)   |    0.806 ( 0.123)   |    3.627 ( 0.707)   |
  1.48- 1.34  |        15    |    2.576 ( 0.540)   |    0.772 ( 0.165)   |    3.282 ( 1.070)   |
  1.34- 1.23  |        15    |    2.404 ( 0.612)   |    0.794 ( 0.126)   |    2.918 ( 1.254)   |
  1.23- 1.15  |        15    |    2.085 ( 0.646)   |    0.639 ( 0.074)   |    1.922 ( 0.905)   |
  1.15- 1.03  |        15    |    2.414 ( 0.638)   |    0.759 ( 0.156)   |    2.853 ( 1.103)   |
  1.02- 0.76  |        17    |    1.936 ( 0.589)   |    0.721 ( 0.154)   |    1.974 ( 1.196)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       152    |    2.101 ( 0.658)   |    0.757 ( 0.139)   |    2.931 ( 1.132)   |

Optimal grid size for profile fitting: 15 x 15


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.8  |       130    |    1.401 ( 0.512)   |    0.822 ( 0.090)   |    3.438 ( 0.855)   |
 12.9-18.1  |       130    |    1.644 ( 0.666)   |    0.825 ( 0.098)   |    3.284 ( 1.007)   |
 18.1-22.8  |       130    |    1.589 ( 0.728)   |    0.790 ( 0.115)   |    3.085 ( 0.969)   |
 22.8-25.8  |       130    |    1.562 ( 0.639)   |    0.740 ( 0.108)   |    3.038 ( 1.026)   |
 25.8-28.7  |       130    |    1.590 ( 0.657)   |    0.712 ( 0.098)   |    2.970 ( 1.088)   |
 28.7-32.0  |       130    |    1.613 ( 0.641)   |    0.694 ( 0.111)   |    2.873 ( 0.994)   |
 32.1-34.6  |       130    |    1.565 ( 0.705)   |    0.668 ( 0.121)   |    2.945 ( 1.073)   |
 34.7-37.6  |       130    |    1.608 ( 0.625)   |    0.665 ( 0.117)   |    2.776 ( 1.108)   |
 37.6-41.6  |       130    |    1.682 ( 0.663)   |    0.640 ( 0.123)   |    2.758 ( 1.178)   |
 41.6-49.7  |       131    |    1.557 ( 0.633)   |    0.583 ( 0.111)   |    2.532 ( 1.009)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1301    |    1.581 ( 0.653)   |    0.714 ( 0.134)   |    2.970 ( 1.064)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0019 b=0.94
 e2 dimension: a=-0.0113 b=1.36
 e3 dimension: a=-0.0051 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3890 lp-corr:      2642
Maximum peak integral for reflections I/sig<=    100 - raw:    425692 lp-corr:    136993
Maximum peak integral for reflections I/sig<=  10000 - raw:   1859114 lp-corr:    418297
PROFFITPEAK - Finished at Mon May 08 21:00:27 2017
PROFFITMAIN - Started at Mon May 08 21:00:27 2017
OTKP changes: 1293 2 7 5 
OTKP changes: 1293 2 7 5 
OTKP changes: 1293 2 7 5 
   No constraint
   UB - matrix:
       0.095078    0.057453   -0.043829   (  0.000022    0.000023    0.000008 )
      -0.067636   -0.138588   -0.029770   (  0.000024    0.000025    0.000009 )
      -0.141398    0.105012   -0.015247   (  0.000021    0.000022    0.000008 )
   M - matrix:
       0.033608   -0.000013    0.000002   (  0.000008    0.000006    0.000002 )
      -0.000013    0.033535    0.000007   (  0.000006    0.000009    0.000002 )
       0.000002    0.000007    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095078    0.057453   -0.043829   (  0.000022    0.000023    0.000008 )
      -0.067636   -0.138588   -0.029770   (  0.000024    0.000025    0.000009 )
      -0.141398    0.105012   -0.015247   (  0.000021    0.000022    0.000008 )
   M - matrix:
       0.033576    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033576    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000001 )
UB fit with 1294 obs out of 1301 (total:1301,skipped:0) (99.46%)
    unit cell:
       3.8691(5)  3.8733(5) 12.8652(18)       
      90.037(11) 90.013(11) 89.978(11)  
      V = 192.80(4) 
    unit cell:
       3.87112(14)  3.87112(14) 12.8658(11)       
      90.0         90.0         90.0        
      V = 192.801(19) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed

*** 3D integration started - run 8 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
UB fit with 149 obs out of 152 (total:152,skipped:0) (98.03%)
   UB - matrix:
       0.094671    0.056894   -0.043854   (  0.000073    0.000097    0.000023 )
      -0.067942   -0.138138   -0.029961   (  0.000080    0.000107    0.000025 )
      -0.141302    0.104954   -0.015162   (  0.000063    0.000083    0.000019 )
   M - matrix:
       0.033545   -0.000059    0.000026   (  0.000025    0.000021    0.000006 )
      -0.000059    0.033334    0.000052   (  0.000021    0.000036    0.000007 )
       0.000026    0.000052    0.003051   (  0.000006    0.000007    0.000003 )
    unit cell:
       3.8727(16)  3.8850(18) 12.842(6)       
      90.30(4)    90.15(3)    89.90(4)  
      V = 193.21(15) 
OTKP changes: 149 1 1 1 
OTKP changes: 149 1 1 1 
   No constraint
   UB - matrix:
       0.094497    0.056632   -0.043786   (  0.000066    0.000087    0.000020 )
      -0.067812   -0.137911   -0.029915   (  0.000081    0.000107    0.000025 )
      -0.141070    0.104886   -0.015127   (  0.000063    0.000083    0.000020 )
   M - matrix:
       0.033429   -0.000093    0.000025   (  0.000024    0.000021    0.000005 )
      -0.000093    0.033228    0.000059   (  0.000021    0.000036    0.000007 )
       0.000025    0.000059    0.003041   (  0.000005    0.000007    0.000002 )
   Constraint
   UB - matrix:
       0.094497    0.056632   -0.043786   (  0.000066    0.000087    0.000020 )
      -0.067812   -0.137911   -0.029915   (  0.000081    0.000107    0.000025 )
      -0.141070    0.104886   -0.015127   (  0.000063    0.000083    0.000020 )
   M - matrix:
       0.033465    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033465    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003033   (  0.000000    0.000000    0.000001 )
UB fit with 149 obs out of 152 (total:152,skipped:0) (98.03%)
    unit cell:
       3.8795(16)  3.8912(18) 12.863(5)       
      90.34(4)    90.14(3)    89.84(3)  
      V = 194.17(15) 
    unit cell:
       3.8809(6)  3.8809(6) 12.892(3)       
      90.0       90.0       90.0      
      V = 194.17(6) 
Run 8 Omega scan: (-87.000 - 13.000,100 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 720 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094497    0.056632   -0.043786   (  0.000066    0.000087    0.000020 )
      -0.067812   -0.137911   -0.029915   (  0.000081    0.000107    0.000025 )
      -0.141070    0.104886   -0.015127   (  0.000063    0.000083    0.000020 )
   M - matrix:
       0.033429   -0.000093    0.000025   (  0.000024    0.000021    0.000005 )
      -0.000093    0.033228    0.000059   (  0.000021    0.000036    0.000007 )
       0.000025    0.000059    0.003041   (  0.000005    0.000007    0.000002 )
   Constraint
   UB - matrix:
       0.094497    0.056632   -0.043786   (  0.000066    0.000087    0.000020 )
      -0.067812   -0.137911   -0.029915   (  0.000081    0.000107    0.000025 )
      -0.141070    0.104886   -0.015127   (  0.000063    0.000083    0.000020 )
   M - matrix:
       0.033465    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033465    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003033   (  0.000000    0.000000    0.000001 )
UB fit with 149 obs out of 152 (total:152,skipped:0) (98.03%)
    unit cell:
       3.8795(16)  3.8912(18) 12.863(5)       
      90.34(4)    90.14(3)    89.84(3)  
      V = 194.17(15) 
    unit cell:
       3.8809(6)  3.8809(6) 12.892(3)       
      90.0       90.0       90.0      
      V = 194.17(6) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094497    0.056632   -0.043786   (  0.000066    0.000087    0.000020 )
      -0.067812   -0.137911   -0.029915   (  0.000081    0.000107    0.000025 )
      -0.141070    0.104886   -0.015127   (  0.000063    0.000083    0.000020 )
   M - matrix:
       0.033429   -0.000093    0.000025   (  0.000024    0.000021    0.000005 )
      -0.000093    0.033228    0.000059   (  0.000021    0.000036    0.000007 )
       0.000025    0.000059    0.003041   (  0.000005    0.000007    0.000002 )
   Constraint
   UB - matrix:
       0.094497    0.056632   -0.043786   (  0.000066    0.000087    0.000020 )
      -0.067812   -0.137911   -0.029915   (  0.000081    0.000107    0.000025 )
      -0.141070    0.104886   -0.015127   (  0.000063    0.000083    0.000020 )
   M - matrix:
       0.033465    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033465    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003033   (  0.000000    0.000000    0.000001 )
UB fit with 149 obs out of 152 (total:152,skipped:0) (98.03%)
    unit cell:
       3.8795(16)  3.8912(18) 12.863(5)       
      90.34(4)    90.14(3)    89.84(3)  
      V = 194.17(15) 
    unit cell:
       3.8809(6)  3.8809(6) 12.892(3)       
      90.0       90.0       90.0      
      V = 194.17(6) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 8) *******
   No constraint
   UB - matrix:
       0.182865   -0.000450    0.000123   (  0.000062    0.000082    0.000019 )
       0.000076    0.182435    0.000257   (  0.000052    0.000069    0.000016 )
      -0.000030    0.000038    0.055119   (  0.000082    0.000109    0.000026 )
   M - matrix:
       0.033440   -0.000068    0.000021   (  0.000023    0.000018    0.000006 )
      -0.000068    0.033283    0.000049   (  0.000018    0.000025    0.000007 )
       0.000021    0.000049    0.003038   (  0.000006    0.000007    0.000003 )
   Constraint
   UB - matrix:
       0.182865   -0.000450    0.000123   (  0.000062    0.000082    0.000019 )
       0.000076    0.182435    0.000257   (  0.000052    0.000069    0.000016 )
      -0.000030    0.000038    0.055119   (  0.000082    0.000109    0.000026 )
   M - matrix:
       0.033464    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033464    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003033   (  0.000000    0.000000    0.000001 )
UB fit with 149 obs out of 152 (total:152,skipped:0) (98.03%)
    unit cell:
       3.8788(13)  3.8880(15) 12.868(6)       
      90.28(4)    90.12(3)    89.88(3)  
      V = 194.07(13) 
    unit cell:
       3.8803(6)  3.8803(6) 12.889(3)       
      90.0       90.0       90.0      
      V = 194.07(6) 
*** End best per run unit cell (run 8) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095131    0.057525   -0.043865   (  0.000023    0.000024    0.000008 )
      -0.067723   -0.138766   -0.029792   (  0.000026    0.000027    0.000010 )
      -0.141532    0.105087   -0.015249   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033668   -0.000003    0.000003   (  0.000008    0.000006    0.000002 )
      -0.000003    0.033608    0.000008   (  0.000006    0.000009    0.000002 )
       0.000003    0.000008    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095131    0.057525   -0.043865   (  0.000023    0.000024    0.000008 )
      -0.067723   -0.138766   -0.029792   (  0.000026    0.000027    0.000010 )
      -0.141532    0.105087   -0.015249   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033641    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033641    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000001 )
UB fit with 1294 obs out of 1301 (total:1301,skipped:0) (99.46%)
    unit cell:
       3.8657(5)  3.8691(6) 12.8557(19)       
      90.047(12) 90.017(11) 89.994(11)  
      V = 192.28(5) 
    unit cell:
       3.8674(2)  3.8674(2) 12.8552(18)       
      90.0       90.0       90.0        
      V = 192.28(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 4 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
4043 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:00:34 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 13.000,100 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-2073.0094 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=25627.0000
PROFFIT INFO: num of signal pixels: min=295 max=3207
PROFFIT INFO: Inet: min=-24876.1133 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.78 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      271     701    1021    1266    1443    1968    2692    3403    3841    4014    4042
Percent      6.7    17.3    25.3    31.3    35.7    48.7    66.6    84.2    95.0    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4039     99.90 (completely separated)
 10- 20            4      0.10
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4043    100.00%
Overall                   0.10% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    430982           404       1031221.93          70.89     100.00
    430065-    190082           404        285484.38          35.58     100.00
    189439-    110412           404        142409.73          22.77     100.00
    110330-     65135           404         85548.02          15.92     100.00
     65040-     38423           404         50324.73          10.50     100.00
     38355-     21750           404         29453.81           7.18      95.54
     21716-     11230           404         16092.57           4.42      64.36
     11195-      5400           404          7937.05           2.31      23.76
      5377-      1343           404          3370.87           1.06       3.47
      1340-    -24876           406         -1709.45          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -24876          4042        164930.87          17.02      68.68
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           404        513906.54          45.60       87.13
      1.87-      1.60           404        235715.56          26.68       82.67
      1.60-      1.34           404        247870.82          23.38       85.40
      1.34-      1.22           404        114296.31          15.13       71.29
      1.22-      1.10           404        186689.69          21.04       81.44
      1.10-      1.02           404        120576.02          14.18       83.91
      1.02-      0.93           404         74441.23           8.21       59.41
      0.93-      0.87           404         57213.14           6.66       50.74
      0.87-      0.82           404         64170.61           5.79       48.76
      0.82-      0.71           406         35071.65           3.62       36.21
------------------------------------------------------------------------------------
      6.41-      0.71          4042        164930.87          17.02       68.68
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:00:34 2017
Sorting 4042 observations
123 unique observations with >     7.00 F2/sig(F2)
4042 observations in 8 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       2      98     742
Total number of frames 742
Maximum number of 123 frame scales suggested for reliable scaling
Glued frame scales: 7 frame = 1 scale
4042 observations in 8 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
Total number of frames 112
Number of detector regions 16
Observations within the detector region: min=124 (region #14), max=388 (region #4), average=252.6
2200 observations >     7.00 F2/sig(F2)
2200 observations in 8 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      13     111
Total number of frames 111
Observations within the detector region: min=65 (region #14), max=209 (region #5), average=137.5
Removing 'redundancy=1' reflections
Average redundancy: 15.2 (Out of 2200 removed 8 = 2192, unique = 144)
2192 observations in 8 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      13     111
Total number of frames 111
Observations within the detector region: min=65 (region #14), max=209 (region #5), average=137.0
144 unique data precomputed (should be 144)
144 unique data with 2192 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 15.2 (Out of 2192 removed 0 = 2192, unique = 144)
144 unique data precomputed (should be 144)
144 unique data with 2192 observations
RMS deviation of equivalent data = 0.40552
Rint = 0.20673
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.18416,  wR=   0.35447
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.19979,  wR=   0.35648,  Acormin=0.748,  Acormax=1.264, Acor_av=0.929
 F test:    Probability=0.000, F=     0.848
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.19683,  wR=   0.35316,  Acormin=0.719,  Acormax=1.326, Acor_av=0.929
 F test:    Probability=0.000, F=     0.872
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.18760,  wR=   0.34094,  Acormin=0.418,  Acormax=1.824, Acor_av=0.801
 F test:    Probability=0.000, F=     0.957
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.18559,  wR=   0.33765,  Acormin=0.370,  Acormax=1.760, Acor_av=0.794
 F test:    Probability=0.000, F=     0.976
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.19706,  wR=   0.34291,  Acormin=0.319,  Acormax=1.800, Acor_av=0.703
 F test:    Probability=0.000, F=     0.863
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.18994,  wR=   0.32887,  Acormin=0.271,  Acormax=2.285, Acor_av=0.719
 F test:    Probability=0.000, F=     0.928
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.18730,  wR=   0.32569,  Acormin=0.264,  Acormax=2.217, Acor_av=0.717
 F test:    Probability=0.000, F=     0.952
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.19645,  wR=   0.32826,  Acormin=0.234,  Acormax=2.110, Acor_av=0.660
 F test:    Probability=0.000, F=     0.863
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.27182,  wR=   0.39927,  Acormin=-0.031,  Acormax=2.061, Acor_av=0.360
 F test:    Probability=0.000, F=     0.448
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19073,  wR=   0.31083,  Acormin=0.144,  Acormax=2.244, Acor_av=0.636
 F test:    Probability=0.000, F=     0.912
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.21196,  wR=   0.32149,  Acormin=-0.001,  Acormax=1.840, Acor_av=0.552
 F test:    Probability=0.000, F=     0.737
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14343,  wR=   0.27064,  Acormin=0.055,  Acormax=0.274, Acor_av=0.126
 F test:    Probability=1.000, F=     1.605
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14097,  wR=   0.26616,  Acormin=0.052,  Acormax=0.283, Acor_av=0.128
 F test:    Probability=1.000, F=     1.652
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.13741,  wR=   0.26048,  Acormin=0.055,  Acormax=0.299, Acor_av=0.131
 F test:    Probability=1.000, F=     1.726

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22190
There are 111 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00427
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 139 pars with 9730 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.40552
Using Levenberg-Marquardt:    0.00010
New wR=   0.24854
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.20673 with corrections    0.16787
Rint for all data:        0.22190 with corrections    0.18324
11 observations identified as outliers and rejected
Cycle 2
wR=   0.20916
Using Levenberg-Marquardt:    0.00001
New wR=   0.43211
Using Levenberg-Marquardt:    0.00010
New wR=   0.41734
Using Levenberg-Marquardt:    0.00100
New wR=   0.31702
Using Levenberg-Marquardt:    0.01000
New wR=   0.20247
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18797 with corrections    0.15144
Rint for all data:        0.22190 with corrections    0.17932
2 observations identified as outliers and rejected
Cycle 3
wR=   0.20011
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.26587
Using Levenberg-Marquardt:    0.10000
New wR=   0.19431
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18713 with corrections    0.14319
Rint for all data:        0.22190 with corrections    0.17259
0 observations identified as outliers and rejected
Cycle 4
wR=   0.19431
Using Levenberg-Marquardt:    0.01000
New wR=   0.19239
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18713 with corrections    0.14173
Rint for all data:        0.22190 with corrections    0.17096
0 observations identified as outliers and rejected
Cycle 5
wR=   0.19239
Using Levenberg-Marquardt:    0.00100
New wR=   0.19183
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18713 with corrections    0.14162
Rint for all data:        0.22190 with corrections    0.17078
0 observations identified as outliers and rejected
Final wR=   0.19183
Final frame scales: Min=  0.6573 Max=  2.0089
Final detector scales: Min=  0.8906 Max=  1.0000
Final absorption correction factors: Amin=  0.3453 Amax=  1.7967
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-22052.1855 max=4178181.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=365.2585 max=26718.0176

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/8 frame:2/111
4042 reflections read from tmp file
887 reflections are rejected (875 as outliers, 12 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     13     11     19     14     11     12     12      8    170

Initial Chi^2=   2.18995
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   1.03589
Current error model SIG(F2)^2 = 244.08*I_RAW +  75.26*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99887
Current error model SIG(F2)^2 = 250.74*I_RAW +  80.65*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99988
Current error model SIG(F2)^2 = 250.23*I_RAW +  80.84*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99988
Final error model SIG(F2)^2 = 250.23*I_RAW +  80.84*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4178182-    414978           404        947053.26          29.45     100.00
    409699-    185426           404        273500.72          15.03     100.00
    185144-    104852           404        135370.68          10.05     100.00
    104806-     60659           404         82460.07           7.41     100.00
     60584-     36461           404         47031.83           5.19      99.26
     36373-     21304           404         28429.79           4.07      73.76
     21297-     11039           404         15864.07           2.84      36.63
     11006-      5386           404          7893.68           1.82       4.70
      5385-      1321           404          3329.80           1.08       0.74
      1282-    -22052           406         -1755.46          -0.38       0.00
------------------------------------------------------------------------------------
   4178182-    -22052          4042        153840.82           7.65      61.48
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           404        472488.55          19.34       84.41
      1.87-      1.60           404        233883.66          11.57       75.99
      1.60-      1.34           404        237248.10          10.30       77.72
      1.34-      1.22           404        105407.03           6.84       65.10
      1.22-      1.10           404        170174.12           9.29       77.23
      1.10-      1.02           404        110046.50           6.58       71.53
      1.02-      0.93           404         70712.24           4.06       51.24
      0.93-      0.87           404         52135.98           3.39       45.30
      0.87-      0.82           404         55437.65           3.04       38.61
      0.82-      0.71           406         31480.08           2.12       27.83
------------------------------------------------------------------------------------
      6.41-      0.71          4042        153840.82           7.65       61.48
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           404        472488.55          19.34       84.41
      6.41-      1.60           808        353186.11          15.46       80.20
      6.41-      1.34          1212        314540.10          13.74       79.37
      6.41-      1.22          1616        262256.83          12.01       75.80
      6.41-      1.10          2020        243840.29          11.47       76.09
      6.41-      1.02          2424        221541.33          10.65       75.33
      6.41-      0.93          2828        199994.31           9.71       71.89
      6.41-      0.87          3232        181512.02           8.92       68.56
      6.41-      0.82          3636        167503.76           8.27       65.24
      6.41-      0.71          4042        153840.82           7.65       61.48
------------------------------------------------------------------------------------
      6.41-      0.71          4042        153840.82           7.65       61.48
 
Scale applied to data: s=0.239 (maximum obs:4178181.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.171; Rsigma      0.073:  data 4042  -> merged 283
With outlier rejection...
Rint      0.153; Rsigma      0.073:  data 4013  -> merged 283
Rejected total: 29, method kkm 12, method Blessing 17

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.855), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713721, 6.427618


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    1.87       20       21    22.80    95.24      456
   1.85 -    1.44       21       21    27.48   100.00      577
   1.44 -    1.24       21       21    21.43   100.00      450
   1.23 -    1.14       21       21    20.95   100.00      440
   1.12 -    1.04       21       21    18.38   100.00      386
   1.04 -    0.96       21       21    15.05   100.00      316
   0.96 -    0.92       21       21    13.00   100.00      273
   0.92 -    0.88       21       21    13.00   100.00      273
   0.88 -    0.85       21       21    12.14   100.00      255
   0.84 -    0.80       29       29    11.48   100.00      333
 ---------------------------------------------------------------
  12.87 -    0.80      217      218    17.32    99.54     3759
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:00:35 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865658   3.869064  12.855658  90.0470  90.0168  89.9944 

    4013 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.60


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2001   2012   1969   2015   2991   2682   2694   4013


N (int>3sigma) =      0   1226   1246   1318   1117   1895   1635   1643   2462


Mean intensity =    0.0   38.2   37.3   25.9   16.7   33.9   37.8   37.7   36.7


Mean int/sigma =    0.0    7.9    7.8    6.9    4.9    7.6    7.6    7.6    7.6

Lattice type: P chosen          Volume:       192.28

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.869   12.856   89.95   89.98   89.99 

Niggli form:     a.a =    14.943      b.b =    14.970      c.c =   165.268
                 b.c =     0.041      a.c =     0.015      a.b =     0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.051    TETRAGONAL P-lattice R(int) = 0.153 [  3730] Vol =    192.3
Cell:    3.866   3.869  12.856   89.95   89.98   89.99    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.051  ORTHORHOMBIC C-lattice R(int) = 0.153 [  3687] Vol =    384.6
Cell:    5.470   5.469  12.856   89.98   89.95   89.95    Volume:       384.55
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.043  ORTHORHOMBIC P-lattice R(int) = 0.151 [  3667] Vol =    192.3
Cell:    3.866   3.869  12.856   89.95   89.98   89.99    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.037    MONOCLINIC C-lattice R(int) = 0.151 [  3457] Vol =    192.3
Cell:    5.470   5.469  12.856   89.98   90.05   90.05    Volume:       384.55
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.037    MONOCLINIC C-lattice R(int) = 0.151 [  3457] Vol =    192.3
Cell:    5.470   5.469  12.856   90.02   90.05   89.95    Volume:       384.55
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.041    MONOCLINIC P-lattice R(int) = 0.149 [  3441] Vol =    192.3
Cell:    3.866   3.869  12.856   90.05   90.02   89.99    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.043    MONOCLINIC P-lattice R(int) = 0.150 [  3485] Vol =    192.3
Cell:    3.866  12.856   3.869   89.95   90.01   90.02    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.015    MONOCLINIC P-lattice R(int) = 0.148 [  3437] Vol =    192.3
Cell:    3.869   3.866  12.856   90.02   90.05   89.99    Volume:       192.28
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.145 [  3055] Vol =    192.3
Cell:    3.866   3.869  12.856   89.95   89.98   89.99    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2001   2012   1969   2015   2991   2694   2682   4013


N (int>3sigma) =      0   1226   1246   1318   1117   1895   1643   1635   2462


Mean intensity =    0.0   38.2   37.3   25.9   16.7   33.9   37.7   37.8   36.7


Mean int/sigma =    0.0    7.9    7.8    6.9    4.9    7.6    7.6    7.6    7.6


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.041 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        52    81   104    30   681   629   640   442
 N I>3s   33    54     0     0   509   411   398   265
 <I>    71.7  59.4   0.1   0.1  36.0  44.9  21.7  32.7
 <I/s>   9.2  10.1   0.2   0.2   9.3   9.6   5.8   6.8


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.153     3637
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.153     3709

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865658   3.869064  12.855658  89.9530  89.9832  89.9944
ZERR    1.00   0.000517   0.000555   0.001867   0.0117   0.0113   0.0112
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3406327-  309174      544      529       28   18.9    794692.95    26.53    0.127    0.150
   299524-  117984      476      473       28   16.9    200514.30    12.11    0.169    0.199
   117710-   79513      458      450       28   16.1    104845.41     8.42    0.189    0.229
    77417-   44213      408      407       28   14.5     57534.68     5.97    0.236    0.272
    44119-   28185      411      411       28   14.7     35187.77     4.28    0.271    0.334
    27845-   16363      400      399       28   14.3     22176.78     3.31    0.296    0.329
    15992-    8253      318      318       28   11.4     11979.11     2.25    0.323    0.423
     8208-    3780      359      359       28   12.8      5943.04     1.48    0.411    0.599
     3651-     926      360      360       28   12.9      2101.48     0.55    0.827    1.687
      912-   -4824      308      307       31    9.9      -136.27     0.03    0.980    4.184
------------------------------------------------------------------------------------------
  3406327-   -4824     4042     4013      283   14.2    153451.58     7.60    0.153    0.187
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      662      656       28            23.4    398974.33    17.04    0.128    0.155     0.035
1.67-1.28      699      693       28            24.8    184311.91     8.93    0.134    0.138     0.063
1.27-1.12      598      594       28            21.2    147108.88     8.09    0.168    0.211     0.080
1.10-1.02      511      507       28            18.1    109265.10     6.66    0.195    0.247     0.107
1.01-0.93      370      369       28            13.2     75321.12     4.17    0.247    0.284     0.139
0.93-0.88      369      366       28            13.1     47264.21     3.28    0.210    0.274     0.194
0.88-0.84      335      335       28            12.0     68824.69     3.51    0.155    0.166     0.151
0.84-0.78      292      292       28            10.4     31785.66     2.04    0.248    0.327     0.259
0.78-0.76      119      115       28             4.1     30320.98     2.17    0.251    0.243     0.288
0.76-0.71       87       86       31             2.8     30802.57     2.27    0.187    0.193     0.273
------------------------------------------------------------------------------------------------------
 inf-0.71     4042     4013      283            14.2    153451.58     7.60    0.153    0.187     0.073
 inf-0.80     3783     3759      217            17.3    161877.92     7.97    0.152    0.185     0.071
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      656       29       28   96.6     23.4    398974.33    83.77    0.128    0.007
1.67-1.28      693       28       28  100.0     24.8    184311.91    42.54    0.134    0.013
1.27-1.12      594       28       28  100.0     21.2    147108.88    35.73    0.168    0.020
1.10-1.02      507       28       28  100.0     18.1    109265.10    27.72    0.195    0.027
1.01-0.93      369       28       28  100.0     13.2     75321.12    14.99    0.247    0.037
0.93-0.88      366       28       28  100.0     13.1     47264.21    11.81    0.210    0.058
0.88-0.84      335       28       28  100.0     12.0     68824.69    11.53    0.155    0.040
0.84-0.78      292       28       28  100.0     10.4     31785.66     6.64    0.248    0.090
0.78-0.76      115       28       28  100.0      4.1     30320.98     4.54    0.251    0.148
0.76-0.71       86       53       31   58.5      2.8     30802.57     4.13    0.187    0.149
--------------------------------------------------------------------------------------------
 inf-0.71     4013      306      283   92.5     14.2    153451.58    33.95    0.153    0.027
 inf-0.80     3759      218      217   99.5     17.3    161877.92    35.92    0.152    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095131    0.057525   -0.043865   (  0.000023    0.000024    0.000008 )
      -0.067723   -0.138766   -0.029792   (  0.000026    0.000027    0.000010 )
      -0.141532    0.105087   -0.015249   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033668   -0.000003    0.000003   (  0.000008    0.000006    0.000002 )
      -0.000003    0.033608    0.000008   (  0.000006    0.000009    0.000002 )
       0.000003    0.000008    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095131    0.057525   -0.043865   (  0.000023    0.000024    0.000008 )
      -0.067723   -0.138766   -0.029792   (  0.000026    0.000027    0.000010 )
      -0.141532    0.105087   -0.015249   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033641    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033641    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8657(5)  3.8691(6) 12.8557(19)       
      90.047(12) 90.017(11) 89.994(11)  
      V = 192.28(5) 
    unit cell:
       3.8674(2)  3.8674(2) 12.8552(18)       
      90.0       90.0       90.0        
      V = 192.28(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 13.000,100 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-2073.0094 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=25627.0000
PROFFIT INFO: num of signal pixels: min=295 max=3207
PROFFIT INFO: Inet: min=-24876.1133 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.78 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      542    1402    2042    2532    2886    3936    5384    6806    7682    8028    8084
Percent      6.7    17.3    25.3    31.3    35.7    48.7    66.6    84.2    95.0    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4039     99.90 (completely separated)
 10- 20            4      0.10
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4043    100.00%
Overall                   0.10% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    430982           404       1031221.93          70.89     100.00
    430065-    190082           404        285484.38          35.58     100.00
    189439-    110412           404        142409.73          22.77     100.00
    110330-     65135           404         85548.02          15.92     100.00
     65040-     38423           404         50324.73          10.50     100.00
     38355-     21750           404         29453.81           7.18      95.54
     21716-     11230           404         16092.57           4.42      64.36
     11195-      5400           404          7937.05           2.31      23.76
      5377-      1343           404          3370.87           1.06       3.47
      1340-    -24876           406         -1709.45          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -24876          4042        164930.87          17.02      68.68
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           404        513906.54          45.60       87.13
      1.87-      1.60           404        235715.56          26.68       82.67
      1.60-      1.34           404        247870.82          23.38       85.40
      1.34-      1.22           404        114296.31          15.13       71.29
      1.22-      1.10           404        186689.69          21.04       81.44
      1.10-      1.02           404        120576.02          14.18       83.91
      1.02-      0.93           404         74441.23           8.21       59.41
      0.93-      0.87           404         57213.14           6.66       50.74
      0.87-      0.82           404         64170.61           5.79       48.76
      0.82-      0.71           406         35071.65           3.62       36.21
------------------------------------------------------------------------------------
      6.41-      0.71          4042        164930.87          17.02       68.68
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:00:35 2017
Sorting 4042 observations
92 unique observations with >     7.00 F2/sig(F2)
4042 observations in 8 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       2      98     742
Total number of frames 742
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 9 frame = 1 scale
4042 observations in 8 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      10      89
Total number of frames 89
Number of detector regions 16
Observations within the detector region: min=124 (region #14), max=388 (region #4), average=252.6
2200 observations >     7.00 F2/sig(F2)
2200 observations in 8 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      10      89
Total number of frames 89
Observations within the detector region: min=65 (region #14), max=209 (region #5), average=137.5
Removing 'redundancy=1' reflections
Average redundancy: 20.1 (Out of 2200 removed 6 = 2194, unique = 109)
2194 observations in 8 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      10      89
Total number of frames 89
Observations within the detector region: min=65 (region #14), max=209 (region #5), average=137.1
109 unique data precomputed (should be 109)
109 unique data with 2194 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 20.1 (Out of 2194 removed 0 = 2194, unique = 109)
109 unique data precomputed (should be 109)
109 unique data with 2194 observations
RMS deviation of equivalent data = 0.41373
Rint = 0.20773
10 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.18635,  wR=   0.36047
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.20214,  wR=   0.36297,  Acormin=0.749,  Acormax=1.260, Acor_av=0.930
 F test:    Probability=0.000, F=     0.848
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.20005,  wR=   0.36035,  Acormin=0.725,  Acormax=1.316, Acor_av=0.929
 F test:    Probability=0.000, F=     0.864
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.19337,  wR=   0.34854,  Acormin=0.420,  Acormax=1.833, Acor_av=0.800
 F test:    Probability=0.000, F=     0.922
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.19205,  wR=   0.34573,  Acormin=0.366,  Acormax=1.775, Acor_av=0.791
 F test:    Probability=0.000, F=     0.934
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20433,  wR=   0.35353,  Acormin=0.306,  Acormax=1.832, Acor_av=0.698
 F test:    Probability=0.000, F=     0.822
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19489,  wR=   0.33873,  Acormin=0.274,  Acormax=2.328, Acor_av=0.715
 F test:    Probability=0.000, F=     0.902
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.19239,  wR=   0.33595,  Acormin=0.254,  Acormax=2.256, Acor_av=0.713
 F test:    Probability=0.000, F=     0.925
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.20201,  wR=   0.34026,  Acormin=0.231,  Acormax=2.135, Acor_av=0.654
 F test:    Probability=0.000, F=     0.836
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28741,  wR=   0.41981,  Acormin=-0.056,  Acormax=2.039, Acor_av=0.344
 F test:    Probability=0.000, F=     0.411
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19819,  wR=   0.32110,  Acormin=0.113,  Acormax=2.264, Acor_av=0.626
 F test:    Probability=0.000, F=     0.865
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.22294,  wR=   0.33211,  Acormin=-0.034,  Acormax=1.858, Acor_av=0.538
 F test:    Probability=0.000, F=     0.683
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14796,  wR=   0.27780,  Acormin=0.048,  Acormax=0.254, Acor_av=0.115
 F test:    Probability=1.000, F=     1.545
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14544,  wR=   0.27283,  Acormin=0.044,  Acormax=0.258, Acor_av=0.117
 F test:    Probability=1.000, F=     1.590
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.14158,  wR=   0.26706,  Acormin=0.047,  Acormax=0.269, Acor_av=0.119
 F test:    Probability=1.000, F=     1.666

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22310
There are 89 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00427
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 117 pars with 6903 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.41373
Using Levenberg-Marquardt:    0.00010
New wR=   0.26267
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.20773 with corrections    0.17445
Rint for all data:        0.22310 with corrections    0.18999
12 observations identified as outliers and rejected
Cycle 2
wR=   0.21984
Using Levenberg-Marquardt:    0.00001
New wR=   0.21180
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18842 with corrections    0.15507
Rint for all data:        0.22310 with corrections    0.18317
3 observations identified as outliers and rejected
Cycle 3
wR=   0.20571
Using Levenberg-Marquardt:    0.00000
New wR=   0.20314
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18624 with corrections    0.15132
Rint for all data:        0.22310 with corrections    0.18209
4 observations identified as outliers and rejected
Cycle 4
wR=   0.19522
Using Levenberg-Marquardt:    0.00000
New wR=   0.19689
Using Levenberg-Marquardt:    0.00000
New wR=   0.19689
Using Levenberg-Marquardt:    0.00001
New wR=   0.19689
Using Levenberg-Marquardt:    0.00010
New wR=   0.19689
Using Levenberg-Marquardt:    0.00100
New wR=   0.19686
Using Levenberg-Marquardt:    0.01000
New wR=   0.19664
Using Levenberg-Marquardt:    0.10000
New wR=   0.19592
Using Levenberg-Marquardt:    1.00000
New wR=   0.19522
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18217 with corrections    0.14712
Rint for all data:        0.22310 with corrections    0.18082
Final wR=   0.19522
Final frame scales: Min=  0.7111 Max=  1.7070
Final detector scales: Min=  0.8762 Max=  1.0000
Final absorption correction factors: Amin=  0.4791 Amax=  1.6594
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-25089.8320 max=4918062.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=364.7615 max=28201.0078

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/8 frame:2/111
4042 reflections read from tmp file
901 reflections are rejected (892 as outliers, 9 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      3      9      9      9     12      7      5     11    132

Initial Chi^2=   2.22046
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.99649
Current error model SIG(F2)^2 = 262.67*I_RAW +  71.38*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99486
Current error model SIG(F2)^2 = 250.13*I_RAW +  85.72*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99903
Current error model SIG(F2)^2 = 246.38*I_RAW +  88.52*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99980
Current error model SIG(F2)^2 = 245.63*I_RAW +  89.11*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99980
Final error model SIG(F2)^2 = 245.63*I_RAW +  89.11*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4918063-    414285           404        939730.84          29.68     100.00
    413919-    187311           404        273914.49          15.03     100.00
    186714-    105510           404        135802.05          10.24     100.00
    105440-     60330           404         82828.01           7.45     100.00
     60285-     36341           404         47343.12           5.22      98.02
     36340-     21484           404         28516.40           4.12      75.50
     21443-     11116           404         16041.89           2.83      34.16
     11102-      5391           404          7929.93           1.82       5.45
      5381-      1273           404          3335.45           1.06       0.50
      1262-    -25090           406         -1852.47          -0.37       0.00
------------------------------------------------------------------------------------
   4918063-    -25090          4042        153282.17           7.70      61.33
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           404        463094.21          19.51       83.66
      1.87-      1.60           404        230658.22          11.66       75.99
      1.60-      1.34           404        235035.47          10.38       77.72
      1.34-      1.22           404        106503.83           6.88       64.85
      1.22-      1.10           404        171693.91           9.36       77.23
      1.10-      1.02           404        111052.79           6.62       71.29
      1.02-      0.93           404         73066.03           4.08       51.24
      0.93-      0.87           404         53054.88           3.41       45.30
      0.87-      0.82           404         56175.47           3.05       38.37
      0.82-      0.71           406         33081.96           2.13       27.83
------------------------------------------------------------------------------------
      6.41-      0.71          4042        153282.17           7.70       61.33
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           404        463094.21          19.51       83.66
      6.41-      1.60           808        346876.21          15.58       79.83
      6.41-      1.34          1212        309595.97          13.85       79.13
      6.41-      1.22          1616        258822.93          12.11       75.56
      6.41-      1.10          2020        241397.13          11.56       75.89
      6.41-      1.02          2424        219673.07          10.73       75.12
      6.41-      0.93          2828        198729.21           9.78       71.71
      6.41-      0.87          3232        180519.92           8.99       68.41
      6.41-      0.82          3636        166703.87           8.33       65.07
      6.41-      0.71          4042        153282.17           7.70       61.33
------------------------------------------------------------------------------------
      6.41-      0.71          4042        153282.17           7.70       61.33
 
Scale applied to data: s=0.203 (maximum obs:4918062.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.181; Rsigma      0.073:  data 4042  -> merged 207
With outlier rejection...
Rint      0.159; Rsigma      0.074:  data 4010  -> merged 207
Rejected total: 32, method kkm 15, method Blessing 17

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.855), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713721, 6.427621


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    2.14       15       16    21.33    93.75      320
   2.08 -    1.60       16       16    32.75   100.00      524
   1.55 -    1.29       16       16    29.50   100.00      472
   1.29 -    1.18       16       16    29.31   100.00      469
   1.17 -    1.07       16       16    23.75   100.00      380
   1.06 -    0.97       16       16    25.38   100.00      406
   0.97 -    0.93       16       16    18.81   100.00      301
   0.93 -    0.88       16       16    17.00   100.00      272
   0.88 -    0.84       16       16    18.81   100.00      301
   0.84 -    0.80       19       19    16.26   100.00      309
 ---------------------------------------------------------------
  12.87 -    0.80      162      163    23.17    99.39     3754
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:00:35 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865658   3.869064  12.855658  90.0470  90.0168  89.9944 

    4013 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.60


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2001   2012   1969   2015   2991   2682   2694   4013


N (int>3sigma) =      0   1226   1246   1318   1117   1895   1635   1643   2462


Mean intensity =    0.0   38.2   37.3   25.9   16.7   33.9   37.8   37.7   36.7


Mean int/sigma =    0.0    7.9    7.8    6.9    4.9    7.6    7.6    7.6    7.6

Lattice type: P chosen          Volume:       192.28

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.869   12.856   89.95   89.98   89.99 

Niggli form:     a.a =    14.943      b.b =    14.970      c.c =   165.268
                 b.c =     0.041      a.c =     0.015      a.b =     0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.051    TETRAGONAL P-lattice R(int) = 0.153 [  3730] Vol =    192.3
Cell:    3.866   3.869  12.856   89.95   89.98   89.99    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.051  ORTHORHOMBIC C-lattice R(int) = 0.153 [  3687] Vol =    384.6
Cell:    5.470   5.469  12.856   89.98   89.95   89.95    Volume:       384.55
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.043  ORTHORHOMBIC P-lattice R(int) = 0.151 [  3667] Vol =    192.3
Cell:    3.866   3.869  12.856   89.95   89.98   89.99    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.037    MONOCLINIC C-lattice R(int) = 0.151 [  3457] Vol =    192.3
Cell:    5.470   5.469  12.856   89.98   90.05   90.05    Volume:       384.55
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.037    MONOCLINIC C-lattice R(int) = 0.151 [  3457] Vol =    192.3
Cell:    5.470   5.469  12.856   90.02   90.05   89.95    Volume:       384.55
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.041    MONOCLINIC P-lattice R(int) = 0.149 [  3441] Vol =    192.3
Cell:    3.866   3.869  12.856   90.05   90.02   89.99    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.043    MONOCLINIC P-lattice R(int) = 0.150 [  3485] Vol =    192.3
Cell:    3.866  12.856   3.869   89.95   90.01   90.02    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.015    MONOCLINIC P-lattice R(int) = 0.148 [  3437] Vol =    192.3
Cell:    3.869   3.866  12.856   90.02   90.05   89.99    Volume:       192.28
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.145 [  3055] Vol =    192.3
Cell:    3.866   3.869  12.856   89.95   89.98   89.99    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2001   2012   1969   2015   2991   2694   2682   4013


N (int>3sigma) =      0   1226   1246   1318   1117   1895   1643   1635   2462


Mean intensity =    0.0   38.2   37.3   25.9   16.7   33.9   37.7   37.8   36.7


Mean int/sigma =    0.0    7.9    7.8    6.9    4.9    7.6    7.6    7.6    7.6


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.041 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        52    81   104    30   681   629   640   442
 N I>3s   33    54     0     0   509   411   398   265
 <I>    71.7  59.4   0.1   0.1  36.0  44.9  21.7  32.7
 <I/s>   9.2  10.1   0.2   0.2   9.3   9.6   5.8   6.8


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.153     3637
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.153     3709

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865658   3.869064  12.855658  89.9530  89.9832  89.9944
ZERR    1.00   0.000517   0.000555   0.001867   0.0117   0.0113   0.0112
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3373005-  292299      576      554       25   22.2    760954.60    26.06    0.129    0.161
   279039-  113004      587      582       25   23.3    173083.61    11.43    0.179    0.234
   111623-   55769      507      502       25   20.1     87998.67     7.57    0.237    0.305
    55338-   29559      590      590       25   23.6     41768.49     4.57    0.283    0.363
    28971-   15118      517      517       25   20.7     21773.84     3.42    0.282    0.359
    14975-    6610      365      365       25   14.6      9897.88     1.87    0.373    0.512
     6472-    1993      442      442       25   17.7      3983.22     1.07    0.582    0.973
     1935-   -2820      458      458       32   14.3       445.17     0.16    0.940    4.041
------------------------------------------------------------------------------------------
  3373005-   -2820     4042     4010      207   19.4    151610.11     7.63    0.159    0.202
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      630      624       25            25.0    362625.88    16.56    0.130    0.168     0.035
1.69-1.27      755      744       25            29.8    205671.73     9.56    0.142    0.154     0.058
1.26-1.07      712      706       25            28.2    141815.66     8.03    0.174    0.239     0.084
1.07-0.96      590      588       25            23.5    106650.14     5.97    0.221    0.284     0.110
0.96-0.89      448      446       25            17.8     58426.86     3.66    0.249    0.341     0.172
0.89-0.83      446      445       25            17.8     57531.47     3.08    0.151    0.181     0.167
0.82-0.77      306      305       25            12.2     27298.42     1.85    0.282    0.357     0.293
0.77-0.71      155      152       32             4.8     38422.14     2.53    0.234    0.256     0.252
------------------------------------------------------------------------------------------------------
 inf-0.71     4042     4010      207            19.4    151610.11     7.63    0.159    0.202     0.074
 inf-0.80     3783     3754      162            23.2    159885.01     7.99    0.158    0.199     0.071
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      624       26       25   96.2     25.0    362625.88    83.98    0.130    0.007
1.69-1.27      744       25       25  100.0     29.8    205671.73    54.35    0.142    0.012
1.26-1.07      706       25       25  100.0     28.2    141815.66    43.72    0.174    0.019
1.07-0.96      588       25       25  100.0     23.5    106650.14    30.18    0.221    0.026
0.96-0.89      446       25       25  100.0     17.8     58426.86    16.51    0.249    0.046
0.89-0.83      445       25       25  100.0     17.8     57531.47    12.68    0.151    0.040
0.82-0.77      305       25       25  100.0     12.2     27298.42     6.71    0.282    0.095
0.77-0.71      152       44       32   72.7      4.8     38422.14     6.36    0.234    0.116
--------------------------------------------------------------------------------------------
 inf-0.71     4010      220      207   94.1     19.4    151610.11    39.27    0.159    0.022
 inf-0.80     3754      163      162   99.4     23.2    159885.01    41.52    0.158    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:00:38 2017)
ID: 2156; threads 26; handles 891; mem 411916.00 (811488.00)kB; time: 2d 22h 25m 21s

MEMORY INFO: Memory PF:980.0, Ph:993.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.1,peak PF: 507.8, WS: 225.9, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:00:38 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000023    0.000024    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000023    0.000008 )
      3.86872 (    0.00052 )     3.86925 (    0.00056 )    12.88557 (    0.00187 )
     89.93104 (    0.01177 )    89.70881 (    0.01127 )    89.99474 (    0.01126 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:00:38 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000023    0.000024    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033668   -0.000003    0.000003   (  0.000008    0.000006    0.000002 )
      -0.000003    0.033608    0.000008   (  0.000006    0.000009    0.000002 )
       0.000003    0.000008    0.003044   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.8856(19)       
      89.931(12) 89.709(11) 89.995(11)  
      V = 192.88(5) 
    unit cell:
       3.8674(2)  3.8674(2) 12.8552(18)       
      90.0       90.0       90.0        
      V = 192.28(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=78, end=102,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_78.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_78.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_78.rpb
PROFFITPEAK info: 311 peaks in the peak location table
UB fit with 99 obs out of 133 (total:133,skipped:0) (74.44%)
   UB - matrix:
       0.095604    0.056925   -0.043683   (  0.000158    0.000184    0.000049 )
      -0.066996   -0.138306   -0.029917   (  0.000180    0.000210    0.000056 )
      -0.141032    0.105310   -0.015198   (  0.000136    0.000158    0.000042 )
   M - matrix:
       0.033519   -0.000144   -0.000029   (  0.000054    0.000044    0.000012 )
      -0.000144    0.033459    0.000051   (  0.000044    0.000070    0.000014 )
      -0.000029    0.000051    0.003034   (  0.000012    0.000014    0.000006 )
    unit cell:
       3.874(3)  3.878(4) 12.877(12)       
      90.29(8)  89.84(7)  89.75(7)   
      V = 193.5(3) 
UB fit with 99 obs out of 133 (total:133,skipped:0) (74.44%)
   UB - matrix:
       0.095604    0.056925   -0.043683   (  0.000158    0.000184    0.000049 )
      -0.066996   -0.138306   -0.029917   (  0.000180    0.000210    0.000056 )
      -0.141032    0.105310   -0.015198   (  0.000136    0.000158    0.000042 )
   M - matrix:
       0.033519   -0.000144   -0.000029   (  0.000054    0.000044    0.000012 )
      -0.000144    0.033459    0.000051   (  0.000044    0.000070    0.000014 )
      -0.000029    0.000051    0.003034   (  0.000012    0.000014    0.000006 )
    unit cell:
       3.874(3)  3.878(4) 12.877(12)       
      90.29(8)  89.84(7)  89.75(7)   
      V = 193.5(3) 
OTKP changes: 63 1 1 1 
OTKP changes: 63 1 1 1 
OTKP changes: 63 1 1 1 
   UB - matrix:
       0.095281    0.057074   -0.043681   (  0.000153    0.000192    0.000051 )
      -0.067292   -0.138236   -0.029986   (  0.000145    0.000183    0.000049 )
      -0.141037    0.105370   -0.015163   (  0.000128    0.000161    0.000043 )
   M - matrix:
       0.033498   -0.000121   -0.000006   (  0.000050    0.000041    0.000012 )
      -0.000121    0.033470    0.000054   (  0.000041    0.000065    0.000013 )
      -0.000006    0.000054    0.003037   (  0.000012    0.000013    0.000006 )
UB fit with 113 obs out of 133 (total:133,skipped:0) (84.96%)
    unit cell:
       3.875(3)  3.877(3) 12.871(12)       
      90.31(7)  89.97(7)  89.79(7)   
      V = 193.4(3) 
UB fit with 113 obs out of 133 (total:133,skipped:0) (84.96%)
   UB - matrix:
       0.095281    0.057074   -0.043681   (  0.000153    0.000192    0.000051 )
      -0.067292   -0.138236   -0.029986   (  0.000145    0.000183    0.000049 )
      -0.141037    0.105370   -0.015163   (  0.000128    0.000161    0.000043 )
   M - matrix:
       0.033498   -0.000121   -0.000006   (  0.000050    0.000041    0.000012 )
      -0.000121    0.033470    0.000054   (  0.000041    0.000065    0.000013 )
      -0.000006    0.000054    0.003037   (  0.000012    0.000013    0.000006 )
    unit cell:
       3.875(3)  3.877(3) 12.871(12)       
      90.31(7)  89.97(7)  89.79(7)   
      V = 193.4(3) 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
OTKP changes: 62 1 1 1 
133 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 691 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095281    0.057074   -0.043681   (  0.000153    0.000192    0.000051 )
      -0.067292   -0.138236   -0.029986   (  0.000145    0.000183    0.000049 )
      -0.141037    0.105370   -0.015163   (  0.000128    0.000161    0.000043 )
   M - matrix:
       0.033498   -0.000121   -0.000006   (  0.000050    0.000041    0.000012 )
      -0.000121    0.033470    0.000054   (  0.000041    0.000065    0.000013 )
      -0.000006    0.000054    0.003037   (  0.000012    0.000013    0.000006 )
UB fit with 113 obs out of 133 (total:133,skipped:0) (84.96%)
    unit cell:
       3.875(3)  3.877(3) 12.871(12)       
      90.31(7)  89.97(7)  89.79(7)   
      V = 193.4(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095281    0.057074   -0.043681   (  0.000153    0.000192    0.000051 )
      -0.067292   -0.138236   -0.029986   (  0.000145    0.000183    0.000049 )
      -0.141037    0.105370   -0.015163   (  0.000128    0.000161    0.000043 )
   M - matrix:
       0.033498   -0.000121   -0.000006   (  0.000050    0.000041    0.000012 )
      -0.000121    0.033470    0.000054   (  0.000041    0.000065    0.000013 )
      -0.000006    0.000054    0.003037   (  0.000012    0.000013    0.000006 )
UB fit with 113 obs out of 133 (total:133,skipped:0) (84.96%)
    unit cell:
       3.875(3)  3.877(3) 12.871(12)       
      90.31(7)  89.97(7)  89.79(7)   
      V = 193.4(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=78, end=102,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_78.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_78.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_78.rpb
79 of 230 peaks identified as outliers and rejected
151 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
151 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8.tabbin file
151 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.303 ( 0.295)   |    0.728 ( 0.097)   |    2.961 ( 0.653)   |
  2.48- 2.07  |        15    |    1.793 ( 0.395)   |    0.767 ( 0.095)   |    3.424 ( 0.566)   |
  1.93- 1.85  |        15    |    2.086 ( 0.498)   |    0.805 ( 0.103)   |    3.138 ( 0.949)   |
  1.85- 1.66  |        15    |    1.869 ( 0.556)   |    0.743 ( 0.186)   |    2.891 ( 1.051)   |
  1.66- 1.52  |        15    |    2.245 ( 0.567)   |    0.785 ( 0.113)   |    3.431 ( 0.792)   |
  1.52- 1.36  |        15    |    2.500 ( 0.518)   |    0.800 ( 0.184)   |    2.935 ( 0.963)   |
  1.35- 1.23  |        15    |    2.434 ( 0.661)   |    0.797 ( 0.121)   |    3.064 ( 1.057)   |
  1.23- 1.15  |        15    |    2.161 ( 0.742)   |    0.710 ( 0.143)   |    1.861 ( 0.848)   |
  1.15- 1.00  |        15    |    2.462 ( 0.699)   |    0.765 ( 0.188)   |    2.948 ( 0.708)   |
  0.96- 0.74  |        16    |    2.043 ( 0.637)   |    0.710 ( 0.134)   |    1.789 ( 1.041)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.74  |       151    |    2.089 ( 0.669)   |    0.761 ( 0.145)   |    2.837 ( 1.036)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
UB fit with 149 obs out of 151 (total:151,skipped:0) (98.68%)
   UB - matrix:
       0.094824    0.057004   -0.043842   (  0.000060    0.000081    0.000019 )
      -0.067836   -0.138191   -0.029985   (  0.000075    0.000101    0.000023 )
      -0.141229    0.105087   -0.015151   (  0.000066    0.000089    0.000021 )
   M - matrix:
       0.033539   -0.000062    0.000017   (  0.000024    0.000021    0.000005 )
      -0.000062    0.033389    0.000052   (  0.000021    0.000035    0.000006 )
       0.000017    0.000052    0.003051   (  0.000005    0.000006    0.000002 )
    unit cell:
       3.8731(16)  3.8818(18) 12.842(5)       
      90.30(3)    90.09(3)    89.89(3)  
      V = 193.07(14) 
OTKP changes: 150 1 1 1 
OTKP changes: 150 1 1 1 
   No constraint
   UB - matrix:
       0.094581    0.056838   -0.043760   (  0.000065    0.000087    0.000020 )
      -0.067725   -0.137825   -0.029900   (  0.000073    0.000098    0.000023 )
      -0.140959    0.104936   -0.015128   (  0.000066    0.000089    0.000021 )
   M - matrix:
       0.033402   -0.000082    0.000018   (  0.000025    0.000021    0.000005 )
      -0.000082    0.033238    0.000046   (  0.000021    0.000034    0.000006 )
       0.000018    0.000046    0.003038   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094581    0.056838   -0.043760   (  0.000065    0.000087    0.000020 )
      -0.067725   -0.137825   -0.029900   (  0.000073    0.000098    0.000023 )
      -0.140959    0.104936   -0.015128   (  0.000066    0.000089    0.000021 )
   M - matrix:
       0.033434    0.000000    0.000000   (  0.000009    0.000000    0.000000 )
       0.000000    0.033434    0.000000   (  0.000000    0.000009    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000001 )
UB fit with 150 obs out of 151 (total:151,skipped:0) (99.34%)
    unit cell:
       3.8810(16)  3.8906(17) 12.869(5)       
      90.26(3)    90.11(3)    89.86(3)  
      V = 194.32(14) 
    unit cell:
       3.8822(5)  3.8822(5) 12.893(3)       
      90.0       90.0       90.0      
      V = 194.32(6) 

*** 3D peak analysis started - run 8 (2nd cycle) ***
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 690 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094581    0.056838   -0.043760   (  0.000065    0.000087    0.000020 )
      -0.067725   -0.137825   -0.029900   (  0.000073    0.000098    0.000023 )
      -0.140959    0.104936   -0.015128   (  0.000066    0.000089    0.000021 )
   M - matrix:
       0.033402   -0.000082    0.000018   (  0.000025    0.000021    0.000005 )
      -0.000082    0.033238    0.000046   (  0.000021    0.000034    0.000006 )
       0.000018    0.000046    0.003038   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094581    0.056838   -0.043760   (  0.000065    0.000087    0.000020 )
      -0.067725   -0.137825   -0.029900   (  0.000073    0.000098    0.000023 )
      -0.140959    0.104936   -0.015128   (  0.000066    0.000089    0.000021 )
   M - matrix:
       0.033434    0.000000    0.000000   (  0.000009    0.000000    0.000000 )
       0.000000    0.033434    0.000000   (  0.000000    0.000009    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000001 )
UB fit with 150 obs out of 151 (total:151,skipped:0) (99.34%)
    unit cell:
       3.8810(16)  3.8906(17) 12.869(5)       
      90.26(3)    90.11(3)    89.86(3)  
      V = 194.32(14) 
    unit cell:
       3.8822(5)  3.8822(5) 12.893(3)       
      90.0       90.0       90.0      
      V = 194.32(6) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094581    0.056838   -0.043760   (  0.000065    0.000087    0.000020 )
      -0.067725   -0.137825   -0.029900   (  0.000073    0.000098    0.000023 )
      -0.140959    0.104936   -0.015128   (  0.000066    0.000089    0.000021 )
   M - matrix:
       0.033402   -0.000082    0.000018   (  0.000025    0.000021    0.000005 )
      -0.000082    0.033238    0.000046   (  0.000021    0.000034    0.000006 )
       0.000018    0.000046    0.003038   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094581    0.056838   -0.043760   (  0.000065    0.000087    0.000020 )
      -0.067725   -0.137825   -0.029900   (  0.000073    0.000098    0.000023 )
      -0.140959    0.104936   -0.015128   (  0.000066    0.000089    0.000021 )
   M - matrix:
       0.033434    0.000000    0.000000   (  0.000009    0.000000    0.000000 )
       0.000000    0.033434    0.000000   (  0.000000    0.000009    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000001 )
UB fit with 150 obs out of 151 (total:151,skipped:0) (99.34%)
    unit cell:
       3.8810(16)  3.8906(17) 12.869(5)       
      90.26(3)    90.11(3)    89.86(3)  
      V = 194.32(14) 
    unit cell:
       3.8822(5)  3.8822(5) 12.893(3)       
      90.0       90.0       90.0      
      V = 194.32(6) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=78, end=102,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_78.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_78.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_78.rpb
78 of 229 peaks identified as outliers and rejected
151 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
151 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8.tabbin file
151 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.8  |       130    |    1.401 ( 0.512)   |    0.822 ( 0.090)   |    3.420 ( 0.856)   |
 12.9-18.1  |       130    |    1.653 ( 0.667)   |    0.827 ( 0.099)   |    3.277 ( 1.012)   |
 18.1-22.8  |       130    |    1.574 ( 0.717)   |    0.789 ( 0.115)   |    3.059 ( 0.967)   |
 22.8-25.8  |       130    |    1.568 ( 0.655)   |    0.745 ( 0.112)   |    3.057 ( 1.006)   |
 25.8-28.7  |       130    |    1.573 ( 0.643)   |    0.711 ( 0.099)   |    2.997 ( 1.080)   |
 28.7-32.0  |       130    |    1.615 ( 0.640)   |    0.694 ( 0.111)   |    2.884 ( 0.989)   |
 32.0-34.6  |       130    |    1.544 ( 0.679)   |    0.664 ( 0.119)   |    2.922 ( 1.062)   |
 34.6-37.6  |       130    |    1.599 ( 0.611)   |    0.668 ( 0.124)   |    2.764 ( 1.116)   |
 37.6-41.6  |       130    |    1.685 ( 0.666)   |    0.639 ( 0.120)   |    2.740 ( 1.185)   |
 41.6-49.7  |       130    |    1.542 ( 0.618)   |    0.582 ( 0.109)   |    2.522 ( 0.994)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1300    |    1.575 ( 0.647)   |    0.714 ( 0.134)   |    2.964 ( 1.060)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0018 b=0.94
 e2 dimension: a=-0.0112 b=1.36
 e3 dimension: a=-0.0050 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3817 lp-corr:      3900
Maximum peak integral for reflections I/sig<=    100 - raw:    427535 lp-corr:    149451
Maximum peak integral for reflections I/sig<=  10000 - raw:   1859114 lp-corr:    418261
PROFFITPEAK - Finished at Mon May 08 21:00:55 2017
PROFFITMAIN - Started at Mon May 08 21:00:55 2017
OTKP changes: 1293 2 7 5 
OTKP changes: 1293 2 7 5 
OTKP changes: 1293 2 7 5 
   No constraint
   UB - matrix:
       0.095078    0.057448   -0.043827   (  0.000022    0.000023    0.000008 )
      -0.067626   -0.138590   -0.029770   (  0.000024    0.000025    0.000009 )
      -0.141397    0.105010   -0.015249   (  0.000021    0.000022    0.000008 )
   M - matrix:
       0.033606   -0.000014    0.000002   (  0.000008    0.000006    0.000002 )
      -0.000014    0.033534    0.000007   (  0.000006    0.000009    0.000002 )
       0.000002    0.000007    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095078    0.057448   -0.043827   (  0.000022    0.000023    0.000008 )
      -0.067626   -0.138590   -0.029770   (  0.000024    0.000025    0.000009 )
      -0.141397    0.105010   -0.015249   (  0.000021    0.000022    0.000008 )
   M - matrix:
       0.033576    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033576    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000001 )
UB fit with 1294 obs out of 1300 (total:1300,skipped:0) (99.54%)
    unit cell:
       3.8692(5)  3.8733(5) 12.8653(18)       
      90.039(11) 90.013(11) 89.977(11)  
      V = 192.81(4) 
    unit cell:
       3.87114(14)  3.87114(14) 12.8662(11)       
      90.0         90.0         90.0        
      V = 192.808(19) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed

*** 3D integration started - run 8 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
UB fit with 149 obs out of 151 (total:151,skipped:0) (98.68%)
   UB - matrix:
       0.094690    0.056907   -0.043853   (  0.000076    0.000096    0.000023 )
      -0.067933   -0.138168   -0.029970   (  0.000079    0.000100    0.000024 )
      -0.141297    0.104937   -0.015173   (  0.000065    0.000082    0.000020 )
   M - matrix:
       0.033546   -0.000053    0.000027   (  0.000026    0.000021    0.000006 )
      -0.000053    0.033341    0.000053   (  0.000021    0.000034    0.000007 )
       0.000027    0.000053    0.003052   (  0.000006    0.000007    0.000003 )
    unit cell:
       3.8727(16)  3.8846(18) 12.840(6)       
      90.30(4)    90.16(3)    89.91(3)  
      V = 193.17(15) 
OTKP changes: 149 1 1 1 
OTKP changes: 149 1 1 1 
   No constraint
   UB - matrix:
       0.094512    0.056651   -0.043778   (  0.000069    0.000087    0.000021 )
      -0.067805   -0.137927   -0.029915   (  0.000080    0.000101    0.000024 )
      -0.141040    0.104816   -0.015138   (  0.000065    0.000082    0.000020 )
   M - matrix:
       0.033422   -0.000077    0.000026   (  0.000025    0.000021    0.000005 )
      -0.000077    0.033220    0.000059   (  0.000021    0.000034    0.000006 )
       0.000026    0.000059    0.003041   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094512    0.056651   -0.043778   (  0.000069    0.000087    0.000021 )
      -0.067805   -0.137927   -0.029915   (  0.000080    0.000101    0.000024 )
      -0.141040    0.104816   -0.015138   (  0.000065    0.000082    0.000020 )
   M - matrix:
       0.033467    0.000000    0.000000   (  0.000011    0.000000    0.000000 )
       0.000000    0.033467    0.000000   (  0.000000    0.000011    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000001 )
UB fit with 149 obs out of 151 (total:151,skipped:0) (98.68%)
    unit cell:
       3.8799(16)  3.8917(18) 12.863(5)       
      90.34(4)    90.15(3)    89.87(3)  
      V = 194.22(15) 
    unit cell:
       3.8809(6)  3.8809(6) 12.895(3)       
      90.0       90.0       90.0      
      V = 194.22(6) 
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
HKL list info: 726 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094512    0.056651   -0.043778   (  0.000069    0.000087    0.000021 )
      -0.067805   -0.137927   -0.029915   (  0.000080    0.000101    0.000024 )
      -0.141040    0.104816   -0.015138   (  0.000065    0.000082    0.000020 )
   M - matrix:
       0.033422   -0.000077    0.000026   (  0.000025    0.000021    0.000005 )
      -0.000077    0.033220    0.000059   (  0.000021    0.000034    0.000006 )
       0.000026    0.000059    0.003041   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094512    0.056651   -0.043778   (  0.000069    0.000087    0.000021 )
      -0.067805   -0.137927   -0.029915   (  0.000080    0.000101    0.000024 )
      -0.141040    0.104816   -0.015138   (  0.000065    0.000082    0.000020 )
   M - matrix:
       0.033467    0.000000    0.000000   (  0.000011    0.000000    0.000000 )
       0.000000    0.033467    0.000000   (  0.000000    0.000011    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000001 )
UB fit with 149 obs out of 151 (total:151,skipped:0) (98.68%)
    unit cell:
       3.8799(16)  3.8917(18) 12.863(5)       
      90.34(4)    90.15(3)    89.87(3)  
      V = 194.22(15) 
    unit cell:
       3.8809(6)  3.8809(6) 12.895(3)       
      90.0       90.0       90.0      
      V = 194.22(6) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094512    0.056651   -0.043778   (  0.000069    0.000087    0.000021 )
      -0.067805   -0.137927   -0.029915   (  0.000080    0.000101    0.000024 )
      -0.141040    0.104816   -0.015138   (  0.000065    0.000082    0.000020 )
   M - matrix:
       0.033422   -0.000077    0.000026   (  0.000025    0.000021    0.000005 )
      -0.000077    0.033220    0.000059   (  0.000021    0.000034    0.000006 )
       0.000026    0.000059    0.003041   (  0.000005    0.000006    0.000002 )
   Constraint
   UB - matrix:
       0.094512    0.056651   -0.043778   (  0.000069    0.000087    0.000021 )
      -0.067805   -0.137927   -0.029915   (  0.000080    0.000101    0.000024 )
      -0.141040    0.104816   -0.015138   (  0.000065    0.000082    0.000020 )
   M - matrix:
       0.033467    0.000000    0.000000   (  0.000011    0.000000    0.000000 )
       0.000000    0.033467    0.000000   (  0.000000    0.000011    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000001 )
UB fit with 149 obs out of 151 (total:151,skipped:0) (98.68%)
    unit cell:
       3.8799(16)  3.8917(18) 12.863(5)       
      90.34(4)    90.15(3)    89.87(3)  
      V = 194.22(15) 
    unit cell:
       3.8809(6)  3.8809(6) 12.895(3)       
      90.0       90.0       90.0      
      V = 194.22(6) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 8) *******
   No constraint
   UB - matrix:
       0.182841   -0.000395    0.000126   (  0.000062    0.000079    0.000019 )
       0.000022    0.182343    0.000281   (  0.000054    0.000069    0.000017 )
       0.000011    0.000033    0.055128   (  0.000083    0.000105    0.000025 )
   M - matrix:
       0.033431   -0.000068    0.000024   (  0.000023    0.000018    0.000006 )
      -0.000068    0.033249    0.000053   (  0.000018    0.000025    0.000007 )
       0.000024    0.000053    0.003039   (  0.000006    0.000007    0.000003 )
   Constraint
   UB - matrix:
       0.182841   -0.000395    0.000126   (  0.000062    0.000079    0.000019 )
       0.000022    0.182343    0.000281   (  0.000054    0.000069    0.000017 )
       0.000011    0.000033    0.055128   (  0.000083    0.000105    0.000025 )
   M - matrix:
       0.033467    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033467    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003032   (  0.000000    0.000000    0.000001 )
UB fit with 149 obs out of 151 (total:151,skipped:0) (98.68%)
    unit cell:
       3.8794(13)  3.8900(15) 12.866(6)       
      90.30(4)    90.14(3)    89.88(3)  
      V = 194.16(13) 
    unit cell:
       3.8806(6)  3.8806(6) 12.893(3)       
      90.0       90.0       90.0      
      V = 194.16(6) 
*** End best per run unit cell (run 8) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -36.94 ph=   -180.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=102, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=78, end=102,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_78.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_8_78.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_8_78.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095137    0.057517   -0.043863   (  0.000023    0.000024    0.000008 )
      -0.067713   -0.138768   -0.029791   (  0.000026    0.000027    0.000009 )
      -0.141532    0.105084   -0.015252   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033667   -0.000004    0.000003   (  0.000008    0.000006    0.000002 )
      -0.000004    0.033607    0.000008   (  0.000006    0.000009    0.000002 )
       0.000003    0.000008    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095137    0.057517   -0.043863   (  0.000023    0.000024    0.000008 )
      -0.067713   -0.138768   -0.029791   (  0.000026    0.000027    0.000009 )
      -0.141532    0.105084   -0.015252   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033642    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033642    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 1295 obs out of 1300 (total:1300,skipped:0) (99.62%)
    unit cell:
       3.8657(5)  3.8691(5) 12.8558(19)       
      90.048(12) 90.016(11) 89.992(11)  
      V = 192.28(5) 
    unit cell:
       3.8674(2)  3.8674(2) 12.8560(18)       
      90.0       90.0       90.0        
      V = 192.28(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 4 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
4055 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:01:02 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      270     702    1022    1267    1446    1971    2699    3415    3853    4026    4054
Percent      6.7    17.3    25.2    31.3    35.7    48.6    66.6    84.2    95.0    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4051     99.90 (completely separated)
 10- 20            4      0.10
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4055    100.00%
Overall                   0.10% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    430065           405       1029193.70          70.82     100.00
    429441-    189439           405        284897.83          35.50     100.00
    189213-    110412           405        142536.74          22.82     100.00
    110330-     65153           405         85782.01          15.98     100.00
     65135-     38487           405         50461.13          10.51     100.00
     38423-     21750           405         29530.28           7.19      96.30
     21716-     11195           405         16133.94           4.43      64.69
     11188-      5408           405          7961.33           2.30      23.46
      5400-      1415           405          3395.53           1.08       3.70
      1381-    -23949           409         -1667.02          -0.30       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4054        164658.27          17.02      68.75
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           405        513028.88          45.57       87.16
      1.87-      1.60           405        235386.70          26.80       82.72
      1.60-      1.34           405        247377.46          23.26       85.43
      1.34-      1.22           405        113952.22          15.10       71.11
      1.22-      1.10           405        186064.91          20.99       81.23
      1.10-      1.02           405        120175.22          14.17       83.95
      1.02-      0.93           405         74868.51           8.28       59.75
      0.93-      0.87           405         57064.41           6.66       50.86
      0.87-      0.82           405         64907.47           5.84       49.38
      0.82-      0.71           409         35037.16           3.62       36.19
------------------------------------------------------------------------------------
      6.42-      0.71          4054        164658.27          17.02       68.75
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:01:02 2017
Sorting 4054 observations
124 unique observations with >     7.00 F2/sig(F2)
4054 observations in 8 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
Total number of frames 744
Maximum number of 124 frame scales suggested for reliable scaling
Glued frame scales: 6 frame = 1 scale
4054 observations in 8 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
    8       0      16     128
Total number of frames 128
Number of detector regions 16
Observations within the detector region: min=124 (region #14), max=389 (region #4), average=253.4
2208 observations >     7.00 F2/sig(F2)
2208 observations in 8 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
    8       0      16     128
Total number of frames 128
Observations within the detector region: min=65 (region #14), max=209 (region #5), average=138.0
Removing 'redundancy=1' reflections
Average redundancy: 15.2 (Out of 2208 removed 8 = 2200, unique = 145)
2200 observations in 8 runs
Run #  start #  end #  total #
    1       0      18      19
    2       0      16      36
    3       0      18      55
    4       0      10      66
    5       0      10      77
    6       0      16      94
    7       0      16     111
    8       0      16     128
Total number of frames 128
Observations within the detector region: min=65 (region #14), max=209 (region #5), average=137.5
145 unique data precomputed (should be 145)
145 unique data with 2200 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 15.2 (Out of 2200 removed 0 = 2200, unique = 145)
145 unique data precomputed (should be 145)
145 unique data with 2200 observations
RMS deviation of equivalent data = 0.40591
Rint = 0.20668
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.18411,  wR=   0.35521
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.19985,  wR=   0.35723,  Acormin=0.747,  Acormax=1.265, Acor_av=0.929
 F test:    Probability=0.000, F=     0.847
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.19688,  wR=   0.35396,  Acormin=0.719,  Acormax=1.326, Acor_av=0.929
 F test:    Probability=0.000, F=     0.871
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.18773,  wR=   0.34209,  Acormin=0.419,  Acormax=1.827, Acor_av=0.801
 F test:    Probability=0.000, F=     0.955
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.18574,  wR=   0.33884,  Acormin=0.346,  Acormax=1.764, Acor_av=0.793
 F test:    Probability=0.000, F=     0.974
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.19719,  wR=   0.34404,  Acormin=0.321,  Acormax=1.803, Acor_av=0.703
 F test:    Probability=0.000, F=     0.862
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19003,  wR=   0.33022,  Acormin=0.273,  Acormax=2.285, Acor_av=0.719
 F test:    Probability=0.000, F=     0.926
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.18757,  wR=   0.32714,  Acormin=0.265,  Acormax=2.216, Acor_av=0.717
 F test:    Probability=0.000, F=     0.949
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.19674,  wR=   0.32968,  Acormin=0.234,  Acormax=2.111, Acor_av=0.660
 F test:    Probability=0.000, F=     0.860
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.27266,  wR=   0.40066,  Acormin=-0.031,  Acormax=2.049, Acor_av=0.361
 F test:    Probability=0.000, F=     0.445
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19100,  wR=   0.31219,  Acormin=0.147,  Acormax=2.237, Acor_av=0.637
 F test:    Probability=0.000, F=     0.909
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.21225,  wR=   0.32293,  Acormin=0.004,  Acormax=1.832, Acor_av=0.552
 F test:    Probability=0.000, F=     0.735
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14387,  wR=   0.27221,  Acormin=0.055,  Acormax=0.275, Acor_av=0.125
 F test:    Probability=1.000, F=     1.594
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14130,  wR=   0.26779,  Acormin=0.052,  Acormax=0.286, Acor_av=0.127
 F test:    Probability=1.000, F=     1.644
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.13764,  wR=   0.26219,  Acormin=0.055,  Acormax=0.305, Acor_av=0.130
 F test:    Probability=1.000, F=     1.719

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22178
There are 128 active scales (one needs to be fixed)
Refinement control: frame scale #116 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00426
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 156 pars with 12246 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.40591
Using Levenberg-Marquardt:    0.00010
New wR=   0.24571
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.20668 with corrections    0.16662
Rint for all data:        0.22178 with corrections    0.18219
11 observations identified as outliers and rejected
Cycle 2
wR=   0.20995
Using Levenberg-Marquardt:    0.00001
New wR=   0.20027
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18838 with corrections    0.14883
Rint for all data:        0.22178 with corrections    0.17563
3 observations identified as outliers and rejected
Cycle 3
wR=   0.19538
Using Levenberg-Marquardt:    0.00000
New wR=   0.19279
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18651 with corrections    0.14377
Rint for all data:        0.22178 with corrections    0.17271
1 observations identified as outliers and rejected
Cycle 4
wR=   0.19065
Using Levenberg-Marquardt:    0.00000
New wR=   0.19092
Using Levenberg-Marquardt:    0.00000
New wR=   0.19092
Using Levenberg-Marquardt:    0.00001
New wR=   0.19091
Using Levenberg-Marquardt:    0.00010
New wR=   0.19091
Using Levenberg-Marquardt:    0.00100
New wR=   0.19088
Using Levenberg-Marquardt:    0.01000
New wR=   0.19067
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18432 with corrections    0.14111
Rint for all data:        0.22178 with corrections    0.17152
Final wR=   0.19067
Final frame scales: Min=  0.6627 Max=  1.8174
Final detector scales: Min=  0.9053 Max=  1.0020
Final absorption correction factors: Amin=  0.4333 Amax=  1.7211
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-24412.2598 max=3943670.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=383.9450 max=26470.7598

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/8 frame:2/111
4054 reflections read from tmp file
872 reflections are rejected (859 as outliers, 13 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     14     11     18     17      7      8     12      9    174

Initial Chi^2=   2.28533
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.98556
Current error model SIG(F2)^2 = 261.05*I_RAW +  73.64*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99427
Current error model SIG(F2)^2 = 244.53*I_RAW +  88.53*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99923
Current error model SIG(F2)^2 = 241.19*I_RAW +  90.57*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99989
Current error model SIG(F2)^2 = 240.73*I_RAW +  90.87*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99989
Final error model SIG(F2)^2 = 240.73*I_RAW +  90.87*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3943670-    413529           405        934940.24          29.95     100.00
    412211-    186344           405        273674.94          15.18     100.00
    185368-    104840           405        135071.45          10.25     100.00
    104680-     60897           405         82792.60           7.55     100.00
     60835-     36024           405         47098.28           5.30      97.78
     36022-     21590           405         28543.75           4.15      76.79
     21581-     11172           405         16003.45           2.87      37.04
     11159-      5367           405          7901.44           1.85       6.17
      5360-      1397           405          3343.12           1.06       0.25
      1397-    -24412           409         -1778.93          -0.36       0.00
------------------------------------------------------------------------------------
   3943670-    -24412          4054        152606.55           7.77      61.74
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           405        465291.69          19.68       84.44
      1.87-      1.60           405        231315.06          11.82       76.05
      1.60-      1.34           405        232775.23          10.42       78.52
      1.34-      1.22           405        105086.46           6.93       64.69
      1.22-      1.10           405        170005.76           9.43       77.04
      1.10-      1.02           405        110170.63           6.67       72.35
      1.02-      0.93           405         71646.63           4.14       52.35
      0.93-      0.87           405         52593.73           3.43       45.19
      0.87-      0.82           405         56072.38           3.10       38.77
      0.82-      0.71           409         32296.22           2.14       28.36
------------------------------------------------------------------------------------
      6.42-      0.71          4054        152606.55           7.77       61.74
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           405        465291.69          19.68       84.44
      6.42-      1.60           810        348303.37          15.75       80.25
      6.42-      1.34          1215        309793.99          13.98       79.67
      6.42-      1.22          1620        258617.11          12.22       75.93
      6.42-      1.10          2025        240894.84          11.66       76.15
      6.42-      1.02          2430        219107.47          10.83       75.51
      6.42-      0.93          2835        198041.64           9.87       72.20
      6.42-      0.87          3240        179860.65           9.07       68.83
      6.42-      0.82          3645        166106.40           8.40       65.49
      6.42-      0.71          4054        152606.55           7.77       61.74
------------------------------------------------------------------------------------
      6.42-      0.71          4054        152606.55           7.77       61.74
 
Scale applied to data: s=0.254 (maximum obs:3943670.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.172; Rsigma      0.073:  data 4054  -> merged 283
With outlier rejection...
Rint      0.152; Rsigma      0.073:  data 4019  -> merged 283
Rejected total: 35, method kkm 18, method Blessing 17

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713710, 6.428008


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    1.87       20       21    22.75    95.24      455
   1.85 -    1.44       21       21    27.52   100.00      578
   1.44 -    1.24       21       21    21.57   100.00      453
   1.23 -    1.14       21       21    20.86   100.00      438
   1.12 -    1.04       21       21    18.43   100.00      387
   1.04 -    0.96       21       21    15.10   100.00      317
   0.96 -    0.92       21       21    13.14   100.00      276
   0.92 -    0.88       21       21    12.95   100.00      272
   0.88 -    0.85       21       21    12.10   100.00      254
   0.84 -    0.80       29       29    11.52   100.00      334
 ---------------------------------------------------------------
  12.87 -    0.80      217      218    17.35    99.54     3764
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:01:03 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865674   3.869122  12.855763  90.0479  90.0160  89.9925 

    4019 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.72


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2003   2013   1976   2019   2996   2686   2697   4019


N (int>3sigma) =      0   1233   1251   1332   1121   1908   1643   1651   2476


Mean intensity =    0.0   40.2   39.3   27.3   17.5   35.6   39.6   39.6   38.6


Mean int/sigma =    0.0    8.0    7.9    7.0    4.9    7.7    7.7    7.7    7.7

Lattice type: P chosen          Volume:       192.28

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.869   12.856   89.95   89.98   89.99 

Niggli form:     a.a =    14.943      b.b =    14.970      c.c =   165.271
                 b.c =     0.042      a.c =     0.014      a.b =     0.002 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.051    TETRAGONAL P-lattice R(int) = 0.153 [  3736] Vol =    192.3
Cell:    3.866   3.869  12.856   89.95   89.98   89.99    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.051  ORTHORHOMBIC C-lattice R(int) = 0.152 [  3693] Vol =    384.6
Cell:    5.470   5.469  12.856   89.98   89.95   89.95    Volume:       384.56
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.044  ORTHORHOMBIC P-lattice R(int) = 0.151 [  3673] Vol =    192.3
Cell:    3.866   3.869  12.856   89.95   89.98   89.99    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.038    MONOCLINIC C-lattice R(int) = 0.150 [  3463] Vol =    192.3
Cell:    5.470   5.469  12.856   89.98   90.05   90.05    Volume:       384.56
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.039    MONOCLINIC C-lattice R(int) = 0.150 [  3463] Vol =    192.3
Cell:    5.470   5.469  12.856   90.02   90.05   89.95    Volume:       384.56
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.042    MONOCLINIC P-lattice R(int) = 0.149 [  3446] Vol =    192.3
Cell:    3.866   3.869  12.856   90.05   90.02   89.99    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.044    MONOCLINIC P-lattice R(int) = 0.149 [  3491] Vol =    192.3
Cell:    3.866  12.856   3.869   89.95   90.01   90.02    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.014    MONOCLINIC P-lattice R(int) = 0.147 [  3442] Vol =    192.3
Cell:    3.869   3.866  12.856   90.02   90.05   89.99    Volume:       192.28
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.143 [  3060] Vol =    192.3
Cell:    3.866   3.869  12.856   89.95   89.98   89.99    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2003   2013   1976   2019   2996   2697   2686   4019


N (int>3sigma) =      0   1233   1251   1332   1121   1908   1651   1643   2476


Mean intensity =    0.0   40.2   39.3   27.3   17.5   35.6   39.6   39.6   38.6


Mean int/sigma =    0.0    8.0    7.9    7.0    4.9    7.7    7.7    7.7    7.7


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.040 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        51    80   104    30   681   628   639   442
 N I>3s   32    54     0     0   508   409   395   264
 <I>    73.2  60.1   0.1   0.1  37.9  46.9  22.7  34.2
 <I/s>   9.3  10.2   0.2   0.2   9.4   9.7   5.9   6.9


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.152     3643
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.153     3715

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865674   3.869122  12.855763  89.9521  89.9840  89.9925
ZERR    1.00   0.000518   0.000554   0.001874   0.0117   0.0113   0.0112
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3345539-  301579      544      526       28   18.8    788275.23    27.07    0.124    0.151
   299558-  116572      479      475       28   17.0    200667.43    12.29    0.174    0.214
   115715-   77345      473      465       28   16.6    104241.32     8.52    0.190    0.234
    76933-   44770      398      396       28   14.1     56878.97     6.06    0.240    0.278
    44229-   27957      400      400       28   14.3     35347.56     4.08    0.292    0.347
    27887-   16430      410      410       28   14.6     22565.69     3.60    0.274    0.321
    15835-    8778      320      320       28   11.4     12064.92     2.25    0.335    0.448
     7774-    3573      366      366       28   13.1      5937.18     1.46    0.422    0.610
     3510-     871      345      344       28   12.3      2111.31     0.57    0.811    1.638
      870-   -4628      319      317       31   10.2       -14.36     0.04    0.978    4.483
------------------------------------------------------------------------------------------
  3345539-   -4628     4054     4019      283   14.2    152050.90     7.72    0.152    0.192
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      663      656       28            23.4    392905.86    17.34    0.121    0.146     0.034
1.67-1.28      702      696       28            24.9    181171.62     9.07    0.148    0.172     0.062
1.27-1.12      599      592       28            21.1    146786.38     8.17    0.160    0.202     0.079
1.10-1.02      512      509       28            18.2    109082.93     6.75    0.203    0.260     0.106
1.01-0.93      373      372       28            13.3     76032.50     4.25    0.246    0.273     0.138
0.93-0.88      369      365       28            13.0     47785.33     3.31    0.210    0.275     0.193
0.88-0.84      350      349       29            12.0     66991.30     3.45    0.142    0.152     0.151
0.83-0.78      286      285       28            10.2     33445.77     2.10    0.258    0.347     0.255
0.78-0.76      113      109       28             3.9     31910.33     2.35    0.262    0.258     0.282
0.76-0.71       87       86       30             2.9     31559.83     2.30    0.201    0.216     0.270
------------------------------------------------------------------------------------------------------
 inf-0.71     4054     4019      283            14.2    152050.90     7.72    0.152    0.192     0.073
 inf-0.80     3794     3764      217            17.3    160382.84     8.09    0.151    0.189     0.070
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      656       29       28   96.6     23.4    392905.86    85.31    0.121    0.007
1.67-1.28      696       28       28  100.0     24.9    181171.62    43.36    0.148    0.013
1.27-1.12      592       28       28  100.0     21.1    146786.38    36.02    0.160    0.020
1.10-1.02      509       28       28  100.0     18.2    109082.93    28.02    0.203    0.027
1.01-0.93      372       28       28  100.0     13.3     76032.50    15.30    0.246    0.037
0.93-0.88      365       28       28  100.0     13.0     47785.33    11.88    0.210    0.057
0.88-0.84      349       29       29  100.0     12.0     66991.30    11.30    0.142    0.040
0.83-0.78      285       28       28  100.0     10.2     33445.77     6.89    0.258    0.091
0.78-0.76      109       28       28  100.0      3.9     31910.33     4.90    0.262    0.147
0.76-0.71       86       53       30   56.6      2.9     31559.83     4.23    0.201    0.145
--------------------------------------------------------------------------------------------
 inf-0.71     4019      307      283   92.2     14.2    152050.90    34.47    0.152    0.027
 inf-0.80     3764      218      217   99.5     17.3    160382.84    36.48    0.151    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095137    0.057517   -0.043863   (  0.000023    0.000024    0.000008 )
      -0.067713   -0.138768   -0.029791   (  0.000026    0.000027    0.000009 )
      -0.141532    0.105084   -0.015252   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033667   -0.000004    0.000003   (  0.000008    0.000006    0.000002 )
      -0.000004    0.033607    0.000008   (  0.000006    0.000009    0.000002 )
       0.000003    0.000008    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095137    0.057517   -0.043863   (  0.000023    0.000024    0.000008 )
      -0.067713   -0.138768   -0.029791   (  0.000026    0.000027    0.000009 )
      -0.141532    0.105084   -0.015252   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033642    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033642    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8657(5)  3.8691(5) 12.8558(19)       
      90.048(12) 90.016(11) 89.992(11)  
      V = 192.28(5) 
    unit cell:
       3.8674(2)  3.8674(2) 12.8560(18)       
      90.0       90.0       90.0        
      V = 192.28(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      540    1404    2044    2534    2892    3942    5398    6830    7706    8052    8108
Percent      6.7    17.3    25.2    31.3    35.7    48.6    66.6    84.2    95.0    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4051     99.90 (completely separated)
 10- 20            4      0.10
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4055    100.00%
Overall                   0.10% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    430065           405       1029193.70          70.82     100.00
    429441-    189439           405        284897.83          35.50     100.00
    189213-    110412           405        142536.74          22.82     100.00
    110330-     65153           405         85782.01          15.98     100.00
     65135-     38487           405         50461.13          10.51     100.00
     38423-     21750           405         29530.28           7.19      96.30
     21716-     11195           405         16133.94           4.43      64.69
     11188-      5408           405          7961.33           2.30      23.46
      5400-      1415           405          3395.53           1.08       3.70
      1381-    -23949           409         -1667.02          -0.30       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4054        164658.27          17.02      68.75
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           405        513028.88          45.57       87.16
      1.87-      1.60           405        235386.70          26.80       82.72
      1.60-      1.34           405        247377.46          23.26       85.43
      1.34-      1.22           405        113952.22          15.10       71.11
      1.22-      1.10           405        186064.91          20.99       81.23
      1.10-      1.02           405        120175.22          14.17       83.95
      1.02-      0.93           405         74868.51           8.28       59.75
      0.93-      0.87           405         57064.41           6.66       50.86
      0.87-      0.82           405         64907.47           5.84       49.38
      0.82-      0.71           409         35037.16           3.62       36.19
------------------------------------------------------------------------------------
      6.42-      0.71          4054        164658.27          17.02       68.75
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:01:04 2017
Sorting 4054 observations
92 unique observations with >     7.00 F2/sig(F2)
4054 observations in 8 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
Total number of frames 744
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 9 frame = 1 scale
4054 observations in 8 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
Total number of frames 90
Number of detector regions 16
Observations within the detector region: min=124 (region #14), max=389 (region #4), average=253.4
2208 observations >     7.00 F2/sig(F2)
2208 observations in 8 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
Total number of frames 90
Observations within the detector region: min=65 (region #14), max=209 (region #5), average=138.0
Removing 'redundancy=1' reflections
Average redundancy: 20.2 (Out of 2208 removed 6 = 2202, unique = 109)
2202 observations in 8 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
Total number of frames 90
Observations within the detector region: min=65 (region #14), max=209 (region #5), average=137.6
109 unique data precomputed (should be 109)
109 unique data with 2202 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 20.2 (Out of 2202 removed 0 = 2202, unique = 109)
109 unique data precomputed (should be 109)
109 unique data with 2202 observations
RMS deviation of equivalent data = 0.41420
Rint = 0.20772
10 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.18634,  wR=   0.36118
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.20226,  wR=   0.36371,  Acormin=0.748,  Acormax=1.261, Acor_av=0.930
 F test:    Probability=0.000, F=     0.847
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.20018,  wR=   0.36112,  Acormin=0.724,  Acormax=1.316, Acor_av=0.929
 F test:    Probability=0.000, F=     0.863
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.19343,  wR=   0.34973,  Acormin=0.421,  Acormax=1.836, Acor_av=0.800
 F test:    Probability=0.000, F=     0.922
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.19211,  wR=   0.34696,  Acormin=0.343,  Acormax=1.778, Acor_av=0.790
 F test:    Probability=0.000, F=     0.933
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20461,  wR=   0.35470,  Acormin=0.307,  Acormax=1.834, Acor_av=0.697
 F test:    Probability=0.000, F=     0.820
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19491,  wR=   0.34009,  Acormin=0.275,  Acormax=2.328, Acor_av=0.715
 F test:    Probability=0.000, F=     0.902
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.19262,  wR=   0.33740,  Acormin=0.255,  Acormax=2.256, Acor_av=0.712
 F test:    Probability=0.000, F=     0.922
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.20232,  wR=   0.34170,  Acormin=0.232,  Acormax=2.137, Acor_av=0.654
 F test:    Probability=0.000, F=     0.833
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28849,  wR=   0.42134,  Acormin=-0.056,  Acormax=2.028, Acor_av=0.345
 F test:    Probability=0.000, F=     0.408
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19848,  wR=   0.32244,  Acormin=0.116,  Acormax=2.258, Acor_av=0.627
 F test:    Probability=0.000, F=     0.863
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.22319,  wR=   0.33359,  Acormin=-0.028,  Acormax=1.850, Acor_av=0.538
 F test:    Probability=0.000, F=     0.681
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14855,  wR=   0.27931,  Acormin=0.048,  Acormax=0.254, Acor_av=0.114
 F test:    Probability=1.000, F=     1.533
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14586,  wR=   0.27437,  Acormin=0.044,  Acormax=0.262, Acor_av=0.116
 F test:    Probability=1.000, F=     1.581
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.14193,  wR=   0.26872,  Acormin=0.047,  Acormax=0.271, Acor_av=0.118
 F test:    Probability=1.000, F=     1.658

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22303
There are 90 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00426
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 118 pars with 7021 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.41420
Using Levenberg-Marquardt:    0.00010
New wR=   0.26051
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.20772 with corrections    0.17584
Rint for all data:        0.22303 with corrections    0.19141
12 observations identified as outliers and rejected
Cycle 2
wR=   0.22112
Using Levenberg-Marquardt:    0.00001
New wR=   0.21115
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18842 with corrections    0.15243
Rint for all data:        0.22303 with corrections    0.18080
4 observations identified as outliers and rejected
Cycle 3
wR=   0.20239
Using Levenberg-Marquardt:    0.00000
New wR=   0.19910
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18404 with corrections    0.14553
Rint for all data:        0.22303 with corrections    0.17805
5 observations identified as outliers and rejected
Cycle 4
wR=   0.18986
Using Levenberg-Marquardt:    0.00000
New wR=   0.19228
Using Levenberg-Marquardt:    0.00000
New wR=   0.19228
Using Levenberg-Marquardt:    0.00001
New wR=   0.19228
Using Levenberg-Marquardt:    0.00010
New wR=   0.19227
Using Levenberg-Marquardt:    0.00100
New wR=   0.19222
Using Levenberg-Marquardt:    0.01000
New wR=   0.19182
Using Levenberg-Marquardt:    0.10000
New wR=   0.19070
Using Levenberg-Marquardt:    1.00000
New wR=   0.18976
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18098 with corrections    0.14207
Rint for all data:        0.22303 with corrections    0.17713
Final wR=   0.18976
Final frame scales: Min=  0.6797 Max=  1.5264
Final detector scales: Min=  0.8836 Max=  1.0019
Final absorption correction factors: Amin=  0.5127 Amax=  1.6445
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-27080.2656 max=4748802.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=364.7318 max=26441.8652

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/8 frame:2/111
4054 reflections read from tmp file
874 reflections are rejected (864 as outliers, 10 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      2      8      9     11     11      7      5     14    130

Initial Chi^2=   2.15639
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.98977
Current error model SIG(F2)^2 = 250.58*I_RAW +  74.60*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99459
Current error model SIG(F2)^2 = 234.99*I_RAW +  90.47*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99902
Current error model SIG(F2)^2 = 231.03*I_RAW +  93.61*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99981
Current error model SIG(F2)^2 = 230.27*I_RAW +  94.25*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99996
Current error model SIG(F2)^2 = 230.12*I_RAW +  94.38*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99996
Final error model SIG(F2)^2 = 230.12*I_RAW +  94.38*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4748802-    415675           405        939747.82          30.57     100.00
    413427-    185339           405        273254.19          15.58     100.00
    185160-    105773           405        135575.20          10.50     100.00
    105770-     60113           405         83267.17           7.72     100.00
     60101-     36690           405         47686.79           5.39      98.27
     36685-     21771           405         28718.41           4.18      76.79
     21755-     11091           405         16157.20           2.91      38.27
     11058-      5401           405          7949.17           1.87       6.67
      5394-      1377           405          3371.16           1.07       0.74
      1371-    -27080           409         -1825.73          -0.37       0.00
------------------------------------------------------------------------------------
   4748802-    -27080          4054        153236.99           7.93      62.01
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           405        463947.22          20.12       84.69
      1.87-      1.60           405        229631.26          12.08       76.30
      1.60-      1.34           405        234119.11          10.64       79.26
      1.34-      1.22           405        106327.77           7.08       64.94
      1.22-      1.10           405        171647.68           9.63       77.04
      1.10-      1.02           405        111145.20           6.81       72.84
      1.02-      0.93           405         73358.28           4.22       52.35
      0.93-      0.87           405         53214.88           3.50       45.19
      0.87-      0.82           405         57009.57           3.16       38.77
      0.82-      0.71           409         33154.91           2.17       29.10
------------------------------------------------------------------------------------
      6.42-      0.71          4054        153236.99           7.93       62.01
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           405        463947.22          20.12       84.69
      6.42-      1.60           810        346789.24          16.10       80.49
      6.42-      1.34          1215        309232.53          14.28       80.08
      6.42-      1.22          1620        258506.34          12.48       76.30
      6.42-      1.10          2025        241134.61          11.91       76.44
      6.42-      1.02          2430        219469.71          11.06       75.84
      6.42-      0.93          2835        198596.65          10.08       72.49
      6.42-      0.87          3240        180423.93           9.26       69.07
      6.42-      0.82          3645        166711.22           8.58       65.71
      6.42-      0.71          4054        153236.99           7.93       62.01
------------------------------------------------------------------------------------
      6.42-      0.71          4054        153236.99           7.93       62.01
 
Scale applied to data: s=0.211 (maximum obs:4748802.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.177; Rsigma      0.072:  data 4054  -> merged 207
With outlier rejection...
Rint      0.155; Rsigma      0.072:  data 4019  -> merged 207
Rejected total: 35, method kkm 18, method Blessing 17

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713710, 6.428012


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    2.14       15       16    21.33    93.75      320
   2.08 -    1.60       16       16    32.69   100.00      523
   1.55 -    1.29       16       16    29.50   100.00      472
   1.29 -    1.18       16       16    29.31   100.00      469
   1.17 -    1.07       16       16    23.88   100.00      382
   1.06 -    0.97       16       16    25.44   100.00      407
   0.97 -    0.93       16       16    19.00   100.00      304
   0.93 -    0.88       16       16    17.00   100.00      272
   0.88 -    0.84       16       16    18.81   100.00      301
   0.84 -    0.80       19       19    16.42   100.00      312
 ---------------------------------------------------------------
  12.87 -    0.80      162      163    23.22    99.39     3762
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:01:03 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865674   3.869122  12.855763  90.0479  90.0160  89.9925 

    4019 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.72


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2003   2013   1976   2019   2996   2686   2697   4019


N (int>3sigma) =      0   1233   1251   1332   1121   1908   1643   1651   2476


Mean intensity =    0.0   40.2   39.3   27.3   17.5   35.6   39.6   39.6   38.6


Mean int/sigma =    0.0    8.0    7.9    7.0    4.9    7.7    7.7    7.7    7.7

Lattice type: P chosen          Volume:       192.28

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.869   12.856   89.95   89.98   89.99 

Niggli form:     a.a =    14.943      b.b =    14.970      c.c =   165.271
                 b.c =     0.042      a.c =     0.014      a.b =     0.002 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.051    TETRAGONAL P-lattice R(int) = 0.153 [  3736] Vol =    192.3
Cell:    3.866   3.869  12.856   89.95   89.98   89.99    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.051  ORTHORHOMBIC C-lattice R(int) = 0.152 [  3693] Vol =    384.6
Cell:    5.470   5.469  12.856   89.98   89.95   89.95    Volume:       384.56
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.044  ORTHORHOMBIC P-lattice R(int) = 0.151 [  3673] Vol =    192.3
Cell:    3.866   3.869  12.856   89.95   89.98   89.99    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.038    MONOCLINIC C-lattice R(int) = 0.150 [  3463] Vol =    192.3
Cell:    5.470   5.469  12.856   89.98   90.05   90.05    Volume:       384.56
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.039    MONOCLINIC C-lattice R(int) = 0.150 [  3463] Vol =    192.3
Cell:    5.470   5.469  12.856   90.02   90.05   89.95    Volume:       384.56
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.042    MONOCLINIC P-lattice R(int) = 0.149 [  3446] Vol =    192.3
Cell:    3.866   3.869  12.856   90.05   90.02   89.99    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.044    MONOCLINIC P-lattice R(int) = 0.149 [  3491] Vol =    192.3
Cell:    3.866  12.856   3.869   89.95   90.01   90.02    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.014    MONOCLINIC P-lattice R(int) = 0.147 [  3442] Vol =    192.3
Cell:    3.869   3.866  12.856   90.02   90.05   89.99    Volume:       192.28
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.143 [  3060] Vol =    192.3
Cell:    3.866   3.869  12.856   89.95   89.98   89.99    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2003   2013   1976   2019   2996   2697   2686   4019


N (int>3sigma) =      0   1233   1251   1332   1121   1908   1651   1643   2476


Mean intensity =    0.0   40.2   39.3   27.3   17.5   35.6   39.6   39.6   38.6


Mean int/sigma =    0.0    8.0    7.9    7.0    4.9    7.7    7.7    7.7    7.7


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.040 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        51    80   104    30   681   628   639   442
 N I>3s   32    54     0     0   508   409   395   264
 <I>    73.2  60.1   0.1   0.1  37.9  46.9  22.7  34.2
 <I/s>   9.3  10.2   0.2   0.2   9.4   9.7   5.9   6.9


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.152     3643
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.153     3715

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865674   3.869122  12.855763  89.9521  89.9840  89.9925
ZERR    1.00   0.000518   0.000554   0.001874   0.0117   0.0113   0.0112
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3387364-  292253      576      550       25   22.0    760261.29    26.90    0.123    0.148
   276644-  113150      591      588       25   23.5    173376.18    11.79    0.178    0.233
   110757-   55846      526      520       25   20.8     86834.50     7.55    0.231    0.295
    55706-   29372      576      576       25   23.0     41455.59     4.83    0.282    0.354
    29212-   15281      509      509       25   20.4     21906.49     3.50    0.279    0.355
    15196-    6642      373      373       25   14.9      9987.30     1.94    0.362    0.486
     6540-    2034      443      443       25   17.7      3996.07     1.08    0.581    0.967
     1905-   -2644      460      460       32   14.4       467.58     0.17    0.937    3.930
------------------------------------------------------------------------------------------
  3387364-   -2644     4054     4019      207   19.4    150779.37     7.84    0.155    0.192
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.71      631      624       25            25.0    362975.05    17.08    0.123    0.154     0.034
1.69-1.27      758      742       25            29.7    200726.31     9.75    0.136    0.138     0.057
1.26-1.07      713      709       25            28.4    141935.97     8.30    0.173    0.235     0.081
1.07-0.96      593      591       25            23.6    106656.83     6.15    0.218    0.275     0.107
0.96-0.89      449      447       25            17.9     58571.26     3.76    0.242    0.329     0.168
0.89-0.83      447      446       25            17.8     58337.65     3.18    0.149    0.176     0.163
0.82-0.77      307      307       25            12.3     28274.41     1.91    0.284    0.370     0.282
0.77-0.71      156      153       32             4.8     39215.24     2.62    0.244    0.267     0.245
------------------------------------------------------------------------------------------------------
 inf-0.71     4054     4019      207            19.4    150779.37     7.84    0.155    0.192     0.072
 inf-0.80     3794     3762      162            23.2    158980.57     8.22    0.153    0.188     0.069
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.71      624       26       25   96.2     25.0    362975.05    86.72    0.123    0.007
1.69-1.27      742       25       25  100.0     29.7    200726.31    55.89    0.136    0.013
1.26-1.07      709       25       25  100.0     28.4    141935.97    45.23    0.173    0.018
1.07-0.96      591       25       25  100.0     23.6    106656.83    31.19    0.218    0.025
0.96-0.89      447       25       25  100.0     17.9     58571.26    17.02    0.242    0.045
0.89-0.83      446       25       25  100.0     17.8     58337.65    13.10    0.149    0.039
0.82-0.77      307       25       25  100.0     12.3     28274.41     6.99    0.284    0.092
0.77-0.71      153       44       32   72.7      4.8     39215.24     6.63    0.244    0.113
--------------------------------------------------------------------------------------------
 inf-0.71     4019      220      207   94.1     19.4    150779.37    40.48    0.155    0.021
 inf-0.80     3762      163      162   99.4     23.2    158980.57    42.80    0.153    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:02:32 2017)
ID: 2156; threads 26; handles 891; mem 412032.00 (811488.00)kB; time: 2d 22h 27m 15s

MEMORY INFO: Memory PF:979.0, Ph:991.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.2,peak PF: 507.8, WS: 226.0, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:02:32 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000023    0.000024    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000023    0.000008 )
      3.86872 (    0.00052 )     3.86925 (    0.00056 )    12.88557 (    0.00188 )
     89.93104 (    0.01177 )    89.70881 (    0.01130 )    89.99474 (    0.01126 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_datared.ini_report)
DELETE INFO: Deleting rrprof file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:02:32 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000023    0.000024    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000023    0.000008 )
   M - matrix:
       0.033667   -0.000004    0.000003   (  0.000008    0.000006    0.000002 )
      -0.000004    0.033607    0.000008   (  0.000006    0.000009    0.000002 )
       0.000003    0.000008    0.003044   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.8856(19)       
      89.931(12) 89.709(11) 89.995(11)  
      V = 192.88(5) 
    unit cell:
       3.8674(2)  3.8674(2) 12.8560(18)       
      90.0       90.0       90.0        
      V = 192.28(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_1.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.rpb
PROFFITPEAK info: 125 peaks in the peak location table
UB fit with 29 obs out of 47 (total:47,skipped:0) (61.70%)
   UB - matrix:
       0.095603    0.057832   -0.043672   (  0.000242    0.000137    0.000095 )
      -0.066963   -0.138235   -0.029427   (  0.000398    0.000226    0.000157 )
      -0.140652    0.105702   -0.014838   (  0.000406    0.000230    0.000160 )
   M - matrix:
       0.033407   -0.000082   -0.000118   (  0.000134    0.000081    0.000031 )
      -0.000082    0.033626   -0.000026   (  0.000081    0.000081    0.000030 )
      -0.000118   -0.000026    0.002993   (  0.000031    0.000030    0.000013 )
    unit cell:
       3.881(8)  3.868(8) 12.97(2)        
      89.85(16) 89.33(16) 89.86(16) 
      V = 194.6(6) 
UB fit with 29 obs out of 47 (total:47,skipped:0) (61.70%)
   UB - matrix:
       0.095603    0.057832   -0.043672   (  0.000242    0.000137    0.000095 )
      -0.066963   -0.138235   -0.029427   (  0.000398    0.000226    0.000157 )
      -0.140652    0.105702   -0.014838   (  0.000406    0.000230    0.000160 )
   M - matrix:
       0.033407   -0.000082   -0.000118   (  0.000134    0.000081    0.000031 )
      -0.000082    0.033626   -0.000026   (  0.000081    0.000081    0.000030 )
      -0.000118   -0.000026    0.002993   (  0.000031    0.000030    0.000013 )
    unit cell:
       3.881(8)  3.868(8) 12.97(2)        
      89.85(16) 89.33(16) 89.86(16) 
      V = 194.6(6) 
OTKP changes: 18 1 1 1 
OTKP changes: 18 1 1 1 
OTKP changes: 18 1 1 1 
OTKP changes: 18 1 1 1 
OTKP changes: 18 1 1 1 
OTKP changes: 18 1 1 1 
UB fit with 34 obs out of 47 (total:47,skipped:0) (72.34%)
   UB - matrix:
       0.095503    0.057976   -0.043667   (  0.000206    0.000148    0.000092 )
      -0.067045   -0.137965   -0.029334   (  0.000322    0.000231    0.000144 )
      -0.140702    0.106013   -0.014709   (  0.000346    0.000248    0.000155 )
   M - matrix:
       0.033413   -0.000130   -0.000134   (  0.000114    0.000072    0.000029 )
      -0.000130    0.033634   -0.000044   (  0.000072    0.000084    0.000028 )
      -0.000134   -0.000044    0.002984   (  0.000029    0.000028    0.000013 )
    unit cell:
       3.881(7)  3.868(7) 12.99(2)        
      89.75(15) 89.23(15) 89.78(15) 
      V = 194.9(6) 
OTKP changes: 18 1 1 1 
OTKP changes: 18 1 1 1 
OTKP changes: 18 1 1 1 
   UB - matrix:
       0.094756    0.058414   -0.043812   (  0.000271    0.000180    0.000119 )
      -0.068019   -0.137502   -0.029529   (  0.000369    0.000245    0.000162 )
      -0.141038    0.106253   -0.014655   (  0.000352    0.000234    0.000155 )
   M - matrix:
       0.033497   -0.000098   -0.000076   (  0.000123    0.000077    0.000032 )
      -0.000098    0.033609   -0.000056   (  0.000077    0.000086    0.000031 )
      -0.000076   -0.000056    0.003006   (  0.000032    0.000031    0.000015 )
UB fit with 40 obs out of 47 (total:47,skipped:0) (85.11%)
    unit cell:
       3.876(7)  3.869(8) 12.94(3)        
      89.68(17) 89.56(16) 89.83(16) 
      V = 194.0(6) 
47 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"
Run 9 Omega scan: (-20.000 - 5.000,25 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
HKL list info: 246 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -98.94 ph=    -60.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.rpb
21 of 61 peaks identified as outliers and rejected
40 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
40 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9.tabbin file
40 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.08  |         4    |    0.931 ( 0.156)   |    0.744 ( 0.061)   |    3.146 ( 0.520)   |
  1.93- 1.85  |         4    |    0.939 ( 0.067)   |    0.688 ( 0.089)   |    3.291 ( 0.409)   |
  1.71- 1.67  |         4    |    0.851 ( 0.062)   |    0.650 ( 0.101)   |    3.127 ( 1.066)   |
  1.60- 1.43  |         4    |    1.070 ( 0.087)   |    0.673 ( 0.081)   |    4.822 ( 1.237)   |
  1.43- 1.33  |         4    |    1.216 ( 0.149)   |    0.701 ( 0.100)   |    2.846 ( 1.280)   |
  1.33- 1.20  |         4    |    1.387 ( 0.340)   |    0.696 ( 0.047)   |    4.003 ( 1.664)   |
  1.17- 1.14  |         4    |    1.511 ( 0.183)   |    0.634 ( 0.059)   |    2.700 ( 1.211)   |
  1.10- 1.07  |         4    |    1.754 ( 0.169)   |    0.621 ( 0.028)   |    3.251 ( 0.964)   |
  1.05- 1.00  |         4    |    1.775 ( 0.510)   |    0.575 ( 0.039)   |    1.960 ( 1.279)   |
  0.91- 0.85  |         4    |    1.044 ( 0.603)   |    0.559 ( 0.054)   |    2.568 ( 1.184)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.85  |        40    |    1.248 ( 0.438)   |    0.654 ( 0.089)   |    3.171 ( 1.362)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
       0.094236    0.057835   -0.044015   (  0.000089    0.000060    0.000037 )
      -0.068729   -0.138351   -0.029787   (  0.000135    0.000092    0.000056 )
      -0.141387    0.105858   -0.014785   (  0.000088    0.000060    0.000037 )
   M - matrix:
       0.033594   -0.000008   -0.000010   (  0.000035    0.000025    0.000009 )
      -0.000008    0.033692    0.000010   (  0.000025    0.000029    0.000010 )
      -0.000010    0.000010    0.003043   (  0.000009    0.000010    0.000005 )
    unit cell:
       3.870(2)  3.864(2) 12.858(8)       
      90.06(5)  89.94(5)  89.99(5)  
      V = 192.3(2) 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
   No constraint
   UB - matrix:
       0.094184    0.057815   -0.044041   (  0.000087    0.000059    0.000036 )
      -0.068779   -0.138385   -0.029819   (  0.000131    0.000089    0.000054 )
      -0.141255    0.105858   -0.014737   (  0.000090    0.000061    0.000037 )
   M - matrix:
       0.033554    0.000010   -0.000015   (  0.000035    0.000024    0.000009 )
       0.000010    0.033699    0.000020   (  0.000024    0.000029    0.000010 )
      -0.000015    0.000020    0.003046   (  0.000009    0.000010    0.000005 )
   Constraint
   UB - matrix:
       0.094184    0.057815   -0.044041   (  0.000087    0.000059    0.000036 )
      -0.068779   -0.138385   -0.029819   (  0.000131    0.000089    0.000054 )
      -0.141255    0.105858   -0.014737   (  0.000090    0.000061    0.000037 )
   M - matrix:
       0.033641    0.000000    0.000000   (  0.000009    0.000000    0.000000 )
       0.000000    0.033641    0.000000   (  0.000000    0.000009    0.000000 )
       0.000000    0.000000    0.003043   (  0.000000    0.000000    0.000004 )
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
    unit cell:
       3.872(2)  3.864(2) 12.852(8)       
      90.11(5)  89.91(5)  90.02(5)  
      V = 192.3(2) 
    unit cell:
       3.8672(5)  3.8672(5) 12.858(8)       
      90.0       90.0       90.0      
      V = 192.29(12) 

*** 3D peak analysis started - run 9 (2nd cycle) ***
Run 9 Omega scan: (-20.000 - 5.000,25 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
HKL list info: 243 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -98.94 ph=    -60.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.rpb
18 of 59 peaks identified as outliers and rejected
41 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
41 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9.tabbin file
41 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.51  |         4    |    0.835 ( 0.024)   |    0.742 ( 0.058)   |    3.974 ( 1.862)   |
  2.08- 1.85  |         4    |    1.008 ( 0.131)   |    0.700 ( 0.097)   |    3.311 ( 0.400)   |
  1.85- 1.71  |         4    |    0.885 ( 0.080)   |    0.696 ( 0.132)   |    3.845 ( 0.992)   |
  1.67- 1.60  |         4    |    1.039 ( 0.146)   |    0.663 ( 0.090)   |    4.134 ( 1.850)   |
  1.43- 1.34  |         4    |    1.201 ( 0.164)   |    0.700 ( 0.095)   |    3.490 ( 1.378)   |
  1.33- 1.23  |         4    |    1.312 ( 0.383)   |    0.659 ( 0.082)   |    3.645 ( 1.914)   |
  1.22- 1.15  |         4    |    1.519 ( 0.258)   |    0.677 ( 0.012)   |    3.750 ( 1.902)   |
  1.14- 1.10  |         4    |    1.665 ( 0.067)   |    0.636 ( 0.053)   |    3.132 ( 1.155)   |
  1.07- 1.04  |         4    |    1.768 ( 0.523)   |    0.589 ( 0.043)   |    3.012 ( 0.381)   |
  1.00- 0.85  |         5    |    1.264 ( 0.561)   |    0.566 ( 0.049)   |    1.906 ( 1.187)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.85  |        41    |    1.250 ( 0.429)   |    0.660 ( 0.094)   |    3.383 ( 1.553)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.9  |       134    |    1.393 ( 0.513)   |    0.821 ( 0.089)   |    3.443 ( 0.900)   |
 12.9-18.2  |       134    |    1.640 ( 0.675)   |    0.824 ( 0.099)   |    3.277 ( 1.036)   |
 18.2-22.8  |       134    |    1.565 ( 0.719)   |    0.789 ( 0.114)   |    3.136 ( 1.068)   |
 22.8-25.8  |       134    |    1.538 ( 0.632)   |    0.742 ( 0.110)   |    3.091 ( 1.034)   |
 25.8-28.7  |       134    |    1.580 ( 0.634)   |    0.710 ( 0.097)   |    3.000 ( 1.063)   |
 28.7-31.9  |       134    |    1.613 ( 0.633)   |    0.690 ( 0.111)   |    2.860 ( 0.984)   |
 31.9-34.5  |       134    |    1.534 ( 0.669)   |    0.663 ( 0.117)   |    2.905 ( 1.087)   |
 34.5-37.5  |       134    |    1.599 ( 0.618)   |    0.665 ( 0.124)   |    2.815 ( 1.118)   |
 37.5-41.5  |       134    |    1.663 ( 0.672)   |    0.636 ( 0.119)   |    2.728 ( 1.171)   |
 41.5-49.7  |       135    |    1.531 ( 0.615)   |    0.583 ( 0.109)   |    2.518 ( 1.007)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1341    |    1.565 ( 0.644)   |    0.712 ( 0.134)   |    2.977 ( 1.081)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0017 b=0.95
 e2 dimension: a=-0.0114 b=1.36
 e3 dimension: a=-0.0055 b=1.22

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      4003 lp-corr:      2226
Maximum peak integral for reflections I/sig<=    100 - raw:    434774 lp-corr:    186672
Maximum peak integral for reflections I/sig<=  10000 - raw:    791399 lp-corr:    290230
PROFFITPEAK - Finished at Mon May 08 21:02:41 2017
PROFFITMAIN - Started at Mon May 08 21:02:41 2017
OTKP changes: 1333 2 8 6 
OTKP changes: 1333 2 8 6 
OTKP changes: 1333 2 8 6 
   No constraint
   UB - matrix:
       0.095044    0.057478   -0.043826   (  0.000022    0.000023    0.000008 )
      -0.067653   -0.138538   -0.029766   (  0.000023    0.000024    0.000009 )
      -0.141397    0.105017   -0.015244   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033603   -0.000014    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000014    0.033525    0.000004   (  0.000006    0.000008    0.000002 )
       0.000004    0.000004    0.003039   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095044    0.057478   -0.043826   (  0.000022    0.000023    0.000008 )
      -0.067653   -0.138538   -0.029766   (  0.000023    0.000024    0.000009 )
      -0.141397    0.105017   -0.015244   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033571    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033571    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000000 )
UB fit with 1334 obs out of 1341 (total:1341,skipped:0) (99.48%)
    unit cell:
       3.8694(5)  3.8739(5) 12.8664(18)       
      90.022(11) 90.022(11) 89.976(10)  
      V = 192.86(4) 
    unit cell:
       3.87143(14)  3.87143(14) 12.8675(11)       
      90.0         90.0         90.0        
      V = 192.859(18) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed

*** 3D integration started - run 9 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -98.94 ph=    -60.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
UB fit with 41 obs out of 41 (total:41,skipped:0) (100.00%)
   UB - matrix:
       0.094153    0.057675   -0.044075   (  0.000080    0.000054    0.000033 )
      -0.068851   -0.138502   -0.029830   (  0.000105    0.000071    0.000044 )
      -0.141403    0.105741   -0.014804   (  0.000071    0.000048    0.000030 )
   M - matrix:
       0.033600    0.000014   -0.000003   (  0.000029    0.000020    0.000008 )
       0.000014    0.033690    0.000024   (  0.000020    0.000023    0.000008 )
      -0.000003    0.000024    0.003052   (  0.000008    0.000008    0.000004 )
    unit cell:
       3.8695(17)  3.8644(19) 12.840(7)       
      90.14(4)    89.99(4)    90.02(4)  
      V = 192.00(16) 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
   No constraint
   UB - matrix:
       0.094084    0.057620   -0.044031   (  0.000080    0.000054    0.000033 )
      -0.068686   -0.138367   -0.029768   (  0.000105    0.000071    0.000044 )
      -0.141248    0.105639   -0.014782   (  0.000071    0.000048    0.000030 )
   M - matrix:
       0.033521    0.000004   -0.000010   (  0.000029    0.000020    0.000008 )
       0.000004    0.033625    0.000020   (  0.000020    0.000023    0.000008 )
      -0.000010    0.000020    0.003043   (  0.000008    0.000008    0.000004 )
   Constraint
   UB - matrix:
       0.094084    0.057620   -0.044031   (  0.000080    0.000054    0.000033 )
      -0.068686   -0.138367   -0.029768   (  0.000105    0.000071    0.000044 )
      -0.141248    0.105639   -0.014782   (  0.000071    0.000048    0.000030 )
   M - matrix:
       0.033593    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033593    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000003 )
UB fit with 41 obs out of 41 (total:41,skipped:0) (100.00%)
    unit cell:
       3.8741(17)  3.868(2) 12.857(7)       
      90.11(4)    89.94(4)  90.01(4)  
      V = 192.68(17) 
    unit cell:
       3.8689(5)  3.8689(5) 12.872(7)       
      90.0       90.0       90.0      
      V = 192.68(11) 
Run 9 Omega scan: (-20.000 - 5.000,25 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
HKL list info: 301 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 9) *******
   No constraint
   UB - matrix:
       0.094084    0.057620   -0.044031   (  0.000080    0.000054    0.000033 )
      -0.068686   -0.138367   -0.029768   (  0.000105    0.000071    0.000044 )
      -0.141248    0.105639   -0.014782   (  0.000071    0.000048    0.000030 )
   M - matrix:
       0.033521    0.000004   -0.000010   (  0.000029    0.000020    0.000008 )
       0.000004    0.033625    0.000020   (  0.000020    0.000023    0.000008 )
      -0.000010    0.000020    0.003043   (  0.000008    0.000008    0.000004 )
   Constraint
   UB - matrix:
       0.094084    0.057620   -0.044031   (  0.000080    0.000054    0.000033 )
      -0.068686   -0.138367   -0.029768   (  0.000105    0.000071    0.000044 )
      -0.141248    0.105639   -0.014782   (  0.000071    0.000048    0.000030 )
   M - matrix:
       0.033593    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033593    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000003 )
UB fit with 41 obs out of 41 (total:41,skipped:0) (100.00%)
    unit cell:
       3.8741(17)  3.868(2) 12.857(7)       
      90.11(4)    89.94(4)  90.01(4)  
      V = 192.68(17) 
    unit cell:
       3.8689(5)  3.8689(5) 12.872(7)       
      90.0       90.0       90.0      
      V = 192.68(11) 
*** End best per run unit cell (run 9) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -98.94 ph=    -60.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.183438    0.000060    0.000042   (  0.000019    0.000019    0.000007 )
      -0.000027    0.183365    0.000047   (  0.000019    0.000019    0.000007 )
      -0.000045    0.000036    0.055176   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033649    0.000006    0.000005   (  0.000007    0.000005    0.000002 )
       0.000006    0.033623    0.000011   (  0.000005    0.000007    0.000002 )
       0.000005    0.000011    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.183438    0.000060    0.000042   (  0.000019    0.000019    0.000007 )
      -0.000027    0.183365    0.000047   (  0.000019    0.000019    0.000007 )
      -0.000045    0.000036    0.055176   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033637    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033637    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 1334 obs out of 1341 (total:1341,skipped:0) (99.48%)
    unit cell:
       3.8667(4)  3.8682(4) 12.8553(18)       
      90.060(10) 90.029(10) 90.010(8)   
      V = 192.28(4) 
    unit cell:
       3.8674(2)  3.8674(2) 12.8558(18)       
      90.0       90.0       90.0        
      V = 192.28(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
4168 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:02:43 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 5.000,25 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      272     722    1053    1305    1488    2023    2773    3508    3958    4139    4167
Percent      6.5    17.3    25.3    31.3    35.7    48.5    66.5    84.2    95.0    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4164     99.90 (completely separated)
 10- 20            4      0.10
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4168    100.00%
Overall                   0.10% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    433066           416       1030556.98          71.06     100.00
    432892-    190602           416        285745.15          35.49     100.00
    190082-    110246           416        142688.51          22.88     100.00
    110172-     65198           416         85832.60          15.97     100.00
     65153-     38582           416         50524.77          10.53     100.00
     38567-     21827           416         29563.32           7.19      96.39
     21750-     11188           416         16138.79           4.43      64.66
     11180-      5426           416          7950.84           2.30      23.32
      5416-      1451           416          3425.59           1.08       3.61
      1440-    -23949           423         -1597.35          -0.29       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4167        164802.92          17.04      68.68
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           416        516080.60          45.75       86.78
      1.87-      1.60           416        229088.31          26.37       82.45
      1.60-      1.34           416        255100.19          23.88       85.82
      1.34-      1.22           416        114254.74          15.16       71.39
      1.22-      1.10           416        185350.49          20.93       81.73
      1.10-      1.02           416        119010.78          14.05       82.93
      1.02-      0.93           416         73758.42           8.25       59.86
      0.93-      0.87           416         57114.65           6.69       50.72
      0.87-      0.82           416         65733.30           5.91       49.76
      0.82-      0.71           423         34726.50           3.60       35.93
------------------------------------------------------------------------------------
      6.41-      0.71          4167        164802.92          17.04       68.68
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:02:43 2017
Sorting 4167 observations
124 unique observations with >     7.00 F2/sig(F2)
4167 observations in 9 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      23     766
Total number of frames 766
Maximum number of 124 frame scales suggested for reliable scaling
Glued frame scales: 7 frame = 1 scale
4167 observations in 9 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       3     116
Total number of frames 116
Number of detector regions 16
Observations within the detector region: min=125 (region #14), max=404 (region #4), average=260.4
2269 observations >     7.00 F2/sig(F2)
2269 observations in 9 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       3     116
Total number of frames 116
Observations within the detector region: min=65 (region #14), max=218 (region #9), average=141.8
Removing 'redundancy=1' reflections
Average redundancy: 15.6 (Out of 2269 removed 8 = 2261, unique = 145)
2261 observations in 9 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       3     116
Total number of frames 116
Observations within the detector region: min=65 (region #14), max=217 (region #5), average=141.3
145 unique data precomputed (should be 145)
145 unique data with 2261 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 15.6 (Out of 2261 removed 0 = 2261, unique = 145)
145 unique data precomputed (should be 145)
145 unique data with 2261 observations
RMS deviation of equivalent data = 0.40123
Rint = 0.20954
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.18828,  wR=   0.35205
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.20055,  wR=   0.35289,  Acormin=0.752,  Acormax=1.267, Acor_av=0.931
 F test:    Probability=0.000, F=     0.879
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.19796,  wR=   0.34991,  Acormin=0.716,  Acormax=1.325, Acor_av=0.930
 F test:    Probability=0.000, F=     0.901
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.19062,  wR=   0.33973,  Acormin=0.413,  Acormax=1.827, Acor_av=0.801
 F test:    Probability=0.000, F=     0.969
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.18892,  wR=   0.33587,  Acormin=0.339,  Acormax=1.760, Acor_av=0.794
 F test:    Probability=0.000, F=     0.985
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.19974,  wR=   0.34208,  Acormin=0.311,  Acormax=1.809, Acor_av=0.707
 F test:    Probability=0.000, F=     0.878
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19004,  wR=   0.32717,  Acormin=0.271,  Acormax=2.287, Acor_av=0.718
 F test:    Probability=0.000, F=     0.969
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.18747,  wR=   0.32363,  Acormin=0.262,  Acormax=2.217, Acor_av=0.717
 F test:    Probability=0.000, F=     0.994
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.19635,  wR=   0.32638,  Acormin=0.235,  Acormax=2.105, Acor_av=0.662
 F test:    Probability=0.000, F=     0.903
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.27152,  wR=   0.39832,  Acormin=-0.024,  Acormax=2.042, Acor_av=0.366
 F test:    Probability=0.000, F=     0.470
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19140,  wR=   0.31039,  Acormin=0.145,  Acormax=2.251, Acor_av=0.636
 F test:    Probability=0.000, F=     0.947
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.21222,  wR=   0.32076,  Acormin=0.005,  Acormax=1.855, Acor_av=0.551
 F test:    Probability=0.000, F=     0.769
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14537,  wR=   0.26978,  Acormin=0.056,  Acormax=0.276, Acor_av=0.128
 F test:    Probability=1.000, F=     1.634
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14215,  wR=   0.26470,  Acormin=0.051,  Acormax=0.285, Acor_av=0.130
 F test:    Probability=1.000, F=     1.700
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.13804,  wR=   0.25960,  Acormin=0.055,  Acormax=0.304, Acor_av=0.133
 F test:    Probability=1.000, F=     1.790

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22418
There are 116 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00421
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 144 pars with 10440 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.40123
Using Levenberg-Marquardt:    0.00010
New wR=   0.24822
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.20954 with corrections    0.16714
Rint for all data:        0.22418 with corrections    0.18231
11 observations identified as outliers and rejected
Cycle 2
wR=   0.21097
Using Levenberg-Marquardt:    0.00001
New wR=   0.55625
Using Levenberg-Marquardt:    0.00010
New wR=   0.53496
Using Levenberg-Marquardt:    0.00100
New wR=   0.37426
Using Levenberg-Marquardt:    0.01000
New wR=   0.20410
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.19181 with corrections    0.15343
Rint for all data:        0.22418 with corrections    0.18042
2 observations identified as outliers and rejected
Cycle 3
wR=   0.20172
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.19608
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.19096 with corrections    0.14419
Rint for all data:        0.22418 with corrections    0.17243
2 observations identified as outliers and rejected
Cycle 4
wR=   0.19260
Using Levenberg-Marquardt:    0.01000
New wR=   0.19068
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18927 with corrections    0.13918
Rint for all data:        0.22418 with corrections    0.16940
0 observations identified as outliers and rejected
Cycle 5
wR=   0.19068
Using Levenberg-Marquardt:    0.00100
New wR=   0.19183
Using Levenberg-Marquardt:    0.01000
New wR=   0.19088
Using Levenberg-Marquardt:    0.10000
New wR=   0.19043
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18927 with corrections    0.13894
Rint for all data:        0.22418 with corrections    0.16923
0 observations identified as outliers and rejected
Final wR=   0.19043
Final frame scales: Min=  0.6570 Max=  1.7840
Final detector scales: Min=  0.8909 Max=  1.0000
Final absorption correction factors: Amin=  0.4054 Amax=  1.7438
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-21297.4824 max=4167577.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=361.1147 max=28232.0840

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/9 frame:2/111
4167 reflections read from tmp file
915 reflections are rejected (904 as outliers, 11 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     12     12     18     20     10      5     12     12    171

Initial Chi^2=   2.17272
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.99814
Current error model SIG(F2)^2 = 254.07*I_RAW +  67.88*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99592
Current error model SIG(F2)^2 = 245.27*I_RAW +  78.15*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99952
Current error model SIG(F2)^2 = 243.22*I_RAW +  79.19*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99994
Current error model SIG(F2)^2 = 242.98*I_RAW +  79.32*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99994
Final error model SIG(F2)^2 = 242.98*I_RAW +  79.32*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4167577-    412605           416        944972.59          29.96     100.00
    412450-    184602           416        273791.91          15.16     100.00
    184449-    104414           416        135398.43          10.25     100.00
    104215-     61582           416         83220.99           7.51     100.00
     61572-     36825           416         47618.12           5.28      98.32
     36822-     21658           416         28664.60           4.14      76.44
     21646-     11059           416         15962.81           2.88      37.74
     11045-      5399           416          7924.87           1.86       5.77
      5396-      1395           416          3384.47           1.10       0.96
      1391-    -21297           423         -1658.06          -0.35       0.00
------------------------------------------------------------------------------------
   4167577-    -21297          4167        153666.71           7.77      61.82
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           416        473090.56          19.68       84.13
      1.87-      1.60           416        226534.95          11.60       75.72
      1.60-      1.34           416        241630.21          10.66       79.33
      1.34-      1.22           416        106100.91           6.95       65.38
      1.22-      1.10           416        170239.09           9.38       77.40
      1.10-      1.02           416        109251.22           6.62       71.63
      1.02-      0.93           416         69669.00           4.14       52.40
      0.93-      0.87           416         52609.67           3.45       45.43
      0.87-      0.82           416         57561.95           3.14       39.18
      0.82-      0.71           423         32026.36           2.14       28.13
------------------------------------------------------------------------------------
      6.41-      0.71          4167        153666.71           7.77       61.82
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           416        473090.56          19.68       84.13
      6.41-      1.60           832        349812.76          15.64       79.93
      6.41-      1.34          1248        313751.91          13.98       79.73
      6.41-      1.22          1664        261839.16          12.22       76.14
      6.41-      1.10          2080        243519.14          11.65       76.39
      6.41-      1.02          2496        221141.16          10.82       75.60
      6.41-      0.93          2912        199502.28           9.86       72.29
      6.41-      0.87          3328        181140.70           9.06       68.93
      6.41-      0.82          3744        167409.73           8.40       65.63
      6.41-      0.71          4167        153666.71           7.77       61.82
------------------------------------------------------------------------------------
      6.41-      0.71          4167        153666.71           7.77       61.82
 
Scale applied to data: s=0.240 (maximum obs:4167577.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.169; Rsigma      0.072:  data 4167  -> merged 284
With outlier rejection...
Rint      0.150; Rsigma      0.072:  data 4137  -> merged 284
Rejected total: 30, method kkm 11, method Blessing 19

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713719, 6.427877


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    1.87       20       21    23.50    95.24      470
   1.85 -    1.44       21       21    28.14   100.00      591
   1.44 -    1.24       21       21    22.14   100.00      465
   1.23 -    1.14       21       21    21.52   100.00      452
   1.12 -    1.04       21       21    19.14   100.00      402
   1.04 -    0.96       21       21    15.38   100.00      323
   0.96 -    0.92       21       21    13.24   100.00      278
   0.92 -    0.88       21       21    13.57   100.00      285
   0.88 -    0.85       21       21    12.57   100.00      264
   0.84 -    0.80       29       29    11.83   100.00      343
 ---------------------------------------------------------------
  12.86 -    0.80      217      218    17.85    99.54     3873
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:02:44 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.866705   3.868238  12.855336  90.0596  90.0290  90.0103 

    4137 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.72


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2066   2075   2033   2075   3087   2768   2779   4137


N (int>3sigma) =      0   1271   1292   1367   1147   1965   1697   1705   2552


Mean intensity =    0.0   38.0   37.3   25.8   16.4   33.7   37.8   37.8   36.8


Mean int/sigma =    0.0    8.0    7.9    7.0    4.9    7.7    7.7    7.7    7.7

Lattice type: P chosen          Volume:       192.28

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    1.0000  0.0000  0.0000    0.0000  1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.867    3.868   12.855   90.06   90.03   90.01 

Niggli form:     a.a =    14.951      b.b =    14.963      c.c =   165.260
                 b.c =    -0.052      a.c =    -0.025      a.b =    -0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.059    TETRAGONAL P-lattice R(int) = 0.150 [  3853] Vol =    192.3
Cell:    3.867   3.868  12.855   90.06   90.03   90.01    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.059  ORTHORHOMBIC C-lattice R(int) = 0.151 [  3810] Vol =    384.6
Cell:    5.469   5.470  12.855   90.02   90.06   89.98    Volume:       384.56
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.058  ORTHORHOMBIC P-lattice R(int) = 0.149 [  3790] Vol =    192.3
Cell:    3.867   3.868  12.855   90.06   90.03   90.01    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.030    MONOCLINIC C-lattice R(int) = 0.149 [  3579] Vol =    192.3
Cell:    5.469   5.470  12.855   89.98   90.06   90.02    Volume:       384.56
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.149 [  3579] Vol =    192.3
Cell:    5.469   5.470  12.855   90.02   90.06   89.98    Volume:       384.56
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.052    MONOCLINIC P-lattice R(int) = 0.147 [  3564] Vol =    192.3
Cell:    3.867   3.868  12.855   90.06   90.03   90.01    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.058    MONOCLINIC P-lattice R(int) = 0.148 [  3608] Vol =    192.3
Cell:    3.867  12.855   3.868   90.06   90.01   90.03    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.025    MONOCLINIC P-lattice R(int) = 0.145 [  3559] Vol =    192.3
Cell:    3.868   3.867  12.855   90.03   90.06   90.01    Volume:       192.28
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.142 [  3177] Vol =    192.3
Cell:    3.867   3.868  12.855   90.06   90.03   90.01    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2066   2075   2033   2075   3087   2768   2779   4137


N (int>3sigma) =      0   1271   1292   1367   1147   1965   1697   1705   2552


Mean intensity =    0.0   38.0   37.3   25.8   16.4   33.7   37.8   37.8   36.8


Mean int/sigma =    0.0    8.0    7.9    7.0    4.9    7.7    7.7    7.7    7.7


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.036 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        52    81   110    32   692   642   654   450
 N I>3s   33    55     0     0   516   420   404   270
 <I>    69.7  57.4   0.1   0.1  35.7  44.2  21.3  32.2
 <I/s>   9.4  10.2   0.2   0.2   9.4   9.7   5.9   6.9


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.150     3754
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.151     3826

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.866705   3.868238  12.855336  90.0596  90.0290  90.0103
ZERR    1.00   0.000391   0.000404   0.001776   0.0097   0.0096   0.0083
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3389287-  305097      561      544       28   19.4    794673.58    27.02    0.122    0.148
   300059-  117200      483      479       28   17.1    202083.49    12.27    0.173    0.205
   116790-   78912      487      480       28   17.1    104645.25     8.56    0.187    0.236
    78718-   44670      407      406       28   14.5     58091.58     6.10    0.231    0.265
    43798-   28255      423      423       28   15.1     35536.59     4.33    0.276    0.339
    28244-   16431      415      415       28   14.8     22505.01     3.37    0.295    0.342
    16404-    8767      331      331       28   11.8     12038.74     2.27    0.324    0.412
     8230-    3695      365      365       28   13.0      6024.97     1.51    0.405    0.562
     3669-    1065      367      367       28   13.1      2199.31     0.59    0.802    1.553
      961-   -3076      328      327       32   10.2       -60.32     0.04    0.988    5.073
------------------------------------------------------------------------------------------
  3389287-   -3076     4167     4137      284   14.6    153313.57     7.72    0.150    0.188
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      686      679       28            24.3    395912.21    17.24    0.122    0.150     0.034
1.67-1.28      717      710       28            25.4    185174.57     9.15    0.132    0.139     0.061
1.27-1.12      613      609       28            21.8    147749.84     8.20    0.168    0.215     0.079
1.10-1.02      531      528       28            18.9    108103.93     6.70    0.197    0.251     0.106
1.01-0.93      376      375       28            13.4     74639.95     4.23    0.243    0.278     0.138
0.93-0.88      382      379       28            13.5     47954.63     3.33    0.216    0.286     0.191
0.88-0.84      347      347       28            12.4     70138.12     3.58    0.149    0.160     0.148
0.84-0.78      300      300       28            10.7     33013.10     2.08    0.256    0.332     0.252
0.78-0.76      122      118       28             4.2     30039.54     2.16    0.262    0.259     0.285
0.76-0.71       93       92       32             2.9     32065.95     2.37    0.187    0.202     0.271
------------------------------------------------------------------------------------------------------
 inf-0.71     4167     4137      284            14.6    153313.57     7.72    0.150    0.188     0.072
 inf-0.80     3898     3873      217            17.8    161781.89     8.09    0.149    0.185     0.070
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      679       29       28   96.6     24.3    395912.21    86.41    0.122    0.007
1.67-1.28      710       28       28  100.0     25.4    185174.57    44.29    0.132    0.013
1.27-1.12      609       28       28  100.0     21.8    147749.84    36.60    0.168    0.019
1.10-1.02      528       28       28  100.0     18.9    108103.93    28.27    0.197    0.026
1.01-0.93      375       28       28  100.0     13.4     74639.95    15.36    0.243    0.036
0.93-0.88      379       28       28  100.0     13.5     47954.63    12.24    0.216    0.056
0.88-0.84      347       28       28  100.0     12.4     70138.12    12.00    0.149    0.039
0.84-0.78      300       28       28  100.0     10.7     33013.10     6.87    0.256    0.087
0.78-0.76      118       28       28  100.0      4.2     30039.54     4.54    0.262    0.148
0.76-0.71       92       52       32   61.5      2.9     32065.95     4.39    0.187    0.143
--------------------------------------------------------------------------------------------
 inf-0.71     4137      305      284   93.1     14.6    153313.57    35.02    0.150    0.027
 inf-0.80     3873      218      217   99.5     17.8    161781.89    37.08    0.149    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095166    0.057587   -0.043842   (  0.000019    0.000019    0.000007 )
      -0.067605   -0.138841   -0.029817   (  0.000019    0.000019    0.000007 )
      -0.141494    0.105021   -0.015276   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033648    0.000007    0.000005   (  0.000007    0.000005    0.000002 )
       0.000007    0.033623    0.000011   (  0.000005    0.000007    0.000002 )
       0.000005    0.000011    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095166    0.057587   -0.043842   (  0.000019    0.000019    0.000007 )
      -0.067605   -0.138841   -0.029817   (  0.000019    0.000019    0.000007 )
      -0.141494    0.105021   -0.015276   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033638    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033638    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8668(4)  3.8683(4) 12.8550(18)       
      90.061(10) 90.029(10) 90.012(8)   
      V = 192.28(4) 
    unit cell:
       3.8674(2)  3.8674(2) 12.8558(18)       
      90.0       90.0       90.0        
      V = 192.28(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 5.000,25 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      544    1444    2106    2610    2976    4046    5546    7016    7916    8278    8334
Percent      6.5    17.3    25.3    31.3    35.7    48.5    66.5    84.2    95.0    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4164     99.90 (completely separated)
 10- 20            4      0.10
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4168    100.00%
Overall                   0.10% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    433066           416       1030556.98          71.06     100.00
    432892-    190602           416        285745.15          35.49     100.00
    190082-    110246           416        142688.51          22.88     100.00
    110172-     65198           416         85832.60          15.97     100.00
     65153-     38582           416         50524.77          10.53     100.00
     38567-     21827           416         29563.32           7.19      96.39
     21750-     11188           416         16138.79           4.43      64.66
     11180-      5426           416          7950.84           2.30      23.32
      5416-      1451           416          3425.59           1.08       3.61
      1440-    -23949           423         -1597.35          -0.29       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4167        164802.92          17.04      68.68
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           416        516080.60          45.75       86.78
      1.87-      1.60           416        229088.31          26.37       82.45
      1.60-      1.34           416        255100.19          23.88       85.82
      1.34-      1.22           416        114254.74          15.16       71.39
      1.22-      1.10           416        185350.49          20.93       81.73
      1.10-      1.02           416        119010.78          14.05       82.93
      1.02-      0.93           416         73758.42           8.25       59.86
      0.93-      0.87           416         57114.65           6.69       50.72
      0.87-      0.82           416         65733.30           5.91       49.76
      0.82-      0.71           423         34726.50           3.60       35.93
------------------------------------------------------------------------------------
      6.41-      0.71          4167        164802.92          17.04       68.68
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:02:45 2017
Sorting 4167 observations
92 unique observations with >     7.00 F2/sig(F2)
4167 observations in 9 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      23     766
Total number of frames 766
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 9 frame = 1 scale
4167 observations in 9 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       2      93
Total number of frames 93
Number of detector regions 16
Observations within the detector region: min=125 (region #14), max=404 (region #4), average=260.4
2269 observations >     7.00 F2/sig(F2)
2269 observations in 9 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       2      93
Total number of frames 93
Observations within the detector region: min=65 (region #14), max=218 (region #9), average=141.8
Removing 'redundancy=1' reflections
Average redundancy: 20.8 (Out of 2269 removed 6 = 2263, unique = 109)
2263 observations in 9 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       2      93
Total number of frames 93
Observations within the detector region: min=65 (region #14), max=217 (region #5), average=141.4
109 unique data precomputed (should be 109)
109 unique data with 2263 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 20.8 (Out of 2263 removed 0 = 2263, unique = 109)
109 unique data precomputed (should be 109)
109 unique data with 2263 observations
RMS deviation of equivalent data = 0.40853
Rint = 0.21042
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.18907,  wR=   0.35230
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.20130,  wR=   0.35315,  Acormin=0.751,  Acormax=1.264, Acor_av=0.932
 F test:    Probability=0.000, F=     0.880
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.19918,  wR=   0.35024,  Acormin=0.717,  Acormax=1.323, Acor_av=0.931
 F test:    Probability=0.000, F=     0.898
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.19290,  wR=   0.34000,  Acormin=0.419,  Acormax=1.816, Acor_av=0.804
 F test:    Probability=0.000, F=     0.954
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.19105,  wR=   0.33636,  Acormin=0.342,  Acormax=1.752, Acor_av=0.796
 F test:    Probability=0.000, F=     0.972
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20145,  wR=   0.34417,  Acormin=0.312,  Acormax=1.813, Acor_av=0.708
 F test:    Probability=0.000, F=     0.871
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19143,  wR=   0.32864,  Acormin=0.278,  Acormax=2.285, Acor_av=0.720
 F test:    Probability=0.000, F=     0.963
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.18857,  wR=   0.32505,  Acormin=0.262,  Acormax=2.212, Acor_av=0.718
 F test:    Probability=0.000, F=     0.991
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.19691,  wR=   0.32890,  Acormin=0.237,  Acormax=2.105, Acor_av=0.663
 F test:    Probability=0.000, F=     0.906
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.27638,  wR=   0.40451,  Acormin=-0.033,  Acormax=2.019, Acor_av=0.361
 F test:    Probability=0.000, F=     0.457
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19369,  wR=   0.31219,  Acormin=0.128,  Acormax=2.229, Acor_av=0.634
 F test:    Probability=0.000, F=     0.933
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.21567,  wR=   0.32335,  Acormin=-0.011,  Acormax=1.847, Acor_av=0.547
 F test:    Probability=0.000, F=     0.752
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14680,  wR=   0.27057,  Acormin=0.053,  Acormax=0.267, Acor_av=0.123
 F test:    Probability=1.000, F=     1.617
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14343,  wR=   0.26527,  Acormin=0.048,  Acormax=0.274, Acor_av=0.125
 F test:    Probability=1.000, F=     1.685
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.13949,  wR=   0.26004,  Acormin=0.051,  Acormax=0.283, Acor_av=0.128
 F test:    Probability=1.000, F=     1.769

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22527
There are 93 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00420
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 121 pars with 7381 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.40853
Using Levenberg-Marquardt:    0.00010
New wR=   0.26176
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.21042 with corrections    0.17524
Rint for all data:        0.22527 with corrections    0.19046
12 observations identified as outliers and rejected
Cycle 2
wR=   0.22143
Using Levenberg-Marquardt:    0.00001
New wR=   0.21317
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.19220 with corrections    0.15362
Rint for all data:        0.22527 with corrections    0.18162
3 observations identified as outliers and rejected
Cycle 3
wR=   0.20590
Using Levenberg-Marquardt:    0.00000
New wR=   0.20203
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18846 with corrections    0.14645
Rint for all data:        0.22527 with corrections    0.17804
4 observations identified as outliers and rejected
Cycle 4
wR=   0.19496
Using Levenberg-Marquardt:    0.00000
New wR=   0.19851
Using Levenberg-Marquardt:    0.00000
New wR=   0.19851
Using Levenberg-Marquardt:    0.00001
New wR=   0.19851
Using Levenberg-Marquardt:    0.00010
New wR=   0.19851
Using Levenberg-Marquardt:    0.00100
New wR=   0.19844
Using Levenberg-Marquardt:    0.01000
New wR=   0.19795
Using Levenberg-Marquardt:    0.10000
New wR=   0.19662
Using Levenberg-Marquardt:    1.00000
New wR=   0.19542
Using Levenberg-Marquardt:   10.00000
New wR=   0.19501
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18633 with corrections    0.14471
Rint for all data:        0.22527 with corrections    0.17788
Final wR=   0.19501
Final frame scales: Min=  0.7389 Max=  1.6415
Final detector scales: Min=  0.8838 Max=  1.0142
Final absorption correction factors: Amin=  0.5165 Amax=  1.6055
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-26442.7090 max=4854758.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=363.4545 max=27031.8418

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/9 frame:2/111
4167 reflections read from tmp file
922 reflections are rejected (912 as outliers, 10 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      3      7     12     10      8      8      6     12    132

Initial Chi^2=   2.18958
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.98971
Current error model SIG(F2)^2 = 260.11*I_RAW +  69.98*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99435
Current error model SIG(F2)^2 = 244.58*I_RAW +  85.43*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99899
Current error model SIG(F2)^2 = 240.61*I_RAW +  88.38*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99981
Current error model SIG(F2)^2 = 239.86*I_RAW +  88.97*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99981
Final error model SIG(F2)^2 = 239.86*I_RAW +  88.97*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4854759-    412920           416        942250.21          30.21     100.00
    412661-    188598           416        274158.22          15.06     100.00
    187437-    106017           416        135975.16          10.36     100.00
    105363-     60174           416         83491.67           7.58     100.00
     60103-     36627           416         47722.97           5.31      98.08
     36617-     21662           416         28711.54           4.13      77.16
     21630-     11039           416         16104.44           2.86      37.02
     11038-      5408           416          7945.95           1.85       6.01
      5396-      1423           416          3396.38           1.08       0.48
      1410-    -26443           423         -1744.91          -0.35       0.00
------------------------------------------------------------------------------------
   4854759-    -26443          4167        153539.87           7.80      61.77
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           416        467669.14          19.79       84.13
      1.87-      1.60           416        224096.16          11.66       75.72
      1.60-      1.34           416        241162.94          10.70       79.09
      1.34-      1.22           416        107013.74           6.97       65.14
      1.22-      1.10           416        171343.33           9.42       77.40
      1.10-      1.02           416        109999.71           6.64       71.63
      1.02-      0.93           416         71969.64           4.14       52.40
      0.93-      0.87           416         53233.75           3.45       45.43
      0.87-      0.82           416         57820.27           3.14       39.18
      0.82-      0.71           423         33116.35           2.14       28.13
------------------------------------------------------------------------------------
      6.41-      0.71          4167        153539.87           7.80       61.77
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.41-      1.87           416        467669.14          19.79       84.13
      6.41-      1.60           832        345882.65          15.73       79.93
      6.41-      1.34          1248        310976.08          14.05       79.65
      6.41-      1.22          1664        259985.49          12.28       76.02
      6.41-      1.10          2080        242257.06          11.71       76.30
      6.41-      1.02          2496        220214.17          10.86       75.52
      6.41-      0.93          2912        199036.38           9.90       72.22
      6.41-      0.87          3328        180811.05           9.10       68.87
      6.41-      0.82          3744        167145.41           8.43       65.57
      6.41-      0.71          4167        153539.87           7.80       61.77
------------------------------------------------------------------------------------
      6.41-      0.71          4167        153539.87           7.80       61.77
 
Scale applied to data: s=0.206 (maximum obs:4854758.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.178; Rsigma      0.073:  data 4167  -> merged 208
With outlier rejection...
Rint      0.156; Rsigma      0.073:  data 4134  -> merged 208
Rejected total: 33, method kkm 17, method Blessing 16

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713720, 6.427899


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    2.14       15       16    21.87    93.75      328
   2.08 -    1.60       16       16    34.00   100.00      544
   1.55 -    1.29       16       16    30.25   100.00      484
   1.29 -    1.18       16       16    30.00   100.00      480
   1.17 -    1.07       16       16    24.56   100.00      393
   1.06 -    0.97       16       16    26.25   100.00      420
   0.97 -    0.93       16       16    19.13   100.00      306
   0.93 -    0.88       16       16    17.69   100.00      283
   0.88 -    0.84       16       16    19.50   100.00      312
   0.84 -    0.80       19       19    16.74   100.00      318
 ---------------------------------------------------------------
  12.86 -    0.80      162      163    23.88    99.39     3868
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:02:44 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.866705   3.868238  12.855336  90.0596  90.0290  90.0103 

    4137 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.72


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2066   2075   2033   2075   3087   2768   2779   4137


N (int>3sigma) =      0   1271   1292   1367   1147   1965   1697   1705   2552


Mean intensity =    0.0   38.0   37.3   25.8   16.4   33.7   37.8   37.8   36.8


Mean int/sigma =    0.0    8.0    7.9    7.0    4.9    7.7    7.7    7.7    7.7

Lattice type: P chosen          Volume:       192.28

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    1.0000  0.0000  0.0000    0.0000  1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.867    3.868   12.855   90.06   90.03   90.01 

Niggli form:     a.a =    14.951      b.b =    14.963      c.c =   165.260
                 b.c =    -0.052      a.c =    -0.025      a.b =    -0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.059    TETRAGONAL P-lattice R(int) = 0.150 [  3853] Vol =    192.3
Cell:    3.867   3.868  12.855   90.06   90.03   90.01    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.059  ORTHORHOMBIC C-lattice R(int) = 0.151 [  3810] Vol =    384.6
Cell:    5.469   5.470  12.855   90.02   90.06   89.98    Volume:       384.56
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.058  ORTHORHOMBIC P-lattice R(int) = 0.149 [  3790] Vol =    192.3
Cell:    3.867   3.868  12.855   90.06   90.03   90.01    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.030    MONOCLINIC C-lattice R(int) = 0.149 [  3579] Vol =    192.3
Cell:    5.469   5.470  12.855   89.98   90.06   90.02    Volume:       384.56
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.149 [  3579] Vol =    192.3
Cell:    5.469   5.470  12.855   90.02   90.06   89.98    Volume:       384.56
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.052    MONOCLINIC P-lattice R(int) = 0.147 [  3564] Vol =    192.3
Cell:    3.867   3.868  12.855   90.06   90.03   90.01    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.058    MONOCLINIC P-lattice R(int) = 0.148 [  3608] Vol =    192.3
Cell:    3.867  12.855   3.868   90.06   90.01   90.03    Volume:       192.28
Matrix:-1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.025    MONOCLINIC P-lattice R(int) = 0.145 [  3559] Vol =    192.3
Cell:    3.868   3.867  12.855   90.03   90.06   90.01    Volume:       192.28
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.142 [  3177] Vol =    192.3
Cell:    3.867   3.868  12.855   90.06   90.03   90.01    Volume:       192.28
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2066   2075   2033   2075   3087   2768   2779   4137


N (int>3sigma) =      0   1271   1292   1367   1147   1965   1697   1705   2552


Mean intensity =    0.0   38.0   37.3   25.8   16.4   33.7   37.8   37.8   36.8


Mean int/sigma =    0.0    8.0    7.9    7.0    4.9    7.7    7.7    7.7    7.7


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.036 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        52    81   110    32   692   642   654   450
 N I>3s   33    55     0     0   516   420   404   270
 <I>    69.7  57.4   0.1   0.1  35.7  44.2  21.3  32.2
 <I/s>   9.4  10.2   0.2   0.2   9.4   9.7   5.9   6.9


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.150     3754
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.151     3826

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.866705   3.868238  12.855336  90.0596  90.0290  90.0103
ZERR    1.00   0.000391   0.000404   0.001776   0.0097   0.0096   0.0083
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3367348-  275495      612      589       26   22.7    745623.49    25.95    0.126    0.157
   272883-  110659      640      636       26   24.5    164764.52    11.28    0.181    0.235
   109032-   54436      543      537       26   20.7     81494.97     7.43    0.228    0.294
    52814-   28574      582      582       26   22.4     39110.65     4.26    0.292    0.360
    28326-   14609      520      520       26   20.0     20701.93     3.40    0.296    0.394
    13142-    5971      435      435       26   16.7      8711.77     1.76    0.369    0.516
     5777-    1526      472      472       26   18.2      3027.47     0.88    0.662    1.181
     1478-   -2791      363      363       26   14.0       120.87     0.06    0.986    5.486
------------------------------------------------------------------------------------------
  3367348-   -2791     4167     4134      208   19.9    151551.80     7.72    0.156    0.198
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      686      676       26            26.0    391424.47    17.31    0.127    0.162     0.034
1.67-1.26      809      799       26            30.7    162910.78     8.63    0.137    0.141     0.066
1.26-1.07      710      706       26            27.2    141748.45     7.95    0.179    0.244     0.082
1.07-0.94      620      617       26            23.7    104766.26     5.94    0.217    0.279     0.110
0.94-0.88      492      491       26            18.9     60539.51     3.72    0.236    0.315     0.168
0.87-0.81      484      482       26            18.5     54705.15     2.98    0.163    0.198     0.176
0.81-0.76      257      256       26             9.8     25634.46     1.80    0.305    0.389     0.304
0.76-0.71      109      107       26             4.1     40898.09     2.76    0.192    0.230     0.245
------------------------------------------------------------------------------------------------------
 inf-0.71     4167     4134      208            19.9    151551.80     7.72    0.156    0.198     0.073
 inf-0.80     3898     3868      162            23.9    159884.72     8.09    0.154    0.194     0.070
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      676       27       26   96.3     26.0    391424.47    89.52    0.127    0.007
1.67-1.26      799       26       26  100.0     30.7    162910.78    50.93    0.137    0.014
1.26-1.07      706       26       26  100.0     27.2    141748.45    43.68    0.179    0.020
1.07-0.94      617       26       26  100.0     23.7    104766.26    30.51    0.217    0.025
0.94-0.88      491       26       26  100.0     18.9     60539.51    16.98    0.236    0.043
0.87-0.81      482       26       26  100.0     18.5     54705.15    12.51    0.163    0.042
0.81-0.76      256       26       26  100.0      9.8     25634.46     6.20    0.305    0.119
0.76-0.71      107       37       26   70.3      4.1     40898.09     6.68    0.192    0.115
--------------------------------------------------------------------------------------------
 inf-0.71     4134      220      208   94.5     19.9    151551.80    40.53    0.156    0.022
 inf-0.80     3868      163      162   99.4     23.9    159884.72    42.88    0.154    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:05:10 2017)
ID: 2156; threads 26; handles 891; mem 413008.00 (811488.00)kB; time: 2d 22h 29m 53s

MEMORY INFO: Memory PF:981.0, Ph:993.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:405.2,peak PF: 507.8, WS: 226.9, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:05:10 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000023    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000026    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
      3.86872 (    0.00051 )     3.86925 (    0.00055 )    12.88557 (    0.00186 )
     89.93104 (    0.01164 )    89.70881 (    0.01117 )    89.99474 (    0.01110 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_crystal.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_datared.ini_report)
DELETE INFO: Deleting rrprof file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:05:10 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000023    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000026    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033669   -0.000003    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000003    0.033602    0.000006   (  0.000006    0.000009    0.000002 )
       0.000004    0.000006    0.003044   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(19)       
      89.931(12) 89.709(11) 89.995(11)  
      V = 192.88(5) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8559(17)       
      90.0       90.0       90.0        
      V = 192.29(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_26.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.rpb
PROFFITPEAK info: 241 peaks in the peak location table
UB fit with 57 obs out of 92 (total:92,skipped:0) (61.96%)
   UB - matrix:
       0.095547    0.057993   -0.043703   (  0.000147    0.000115    0.000054 )
      -0.067308   -0.138077   -0.029723   (  0.000239    0.000187    0.000088 )
      -0.141099    0.105644   -0.015126   (  0.000206    0.000161    0.000076 )
   M - matrix:
       0.033569   -0.000072   -0.000041   (  0.000072    0.000049    0.000017 )
      -0.000072    0.033589   -0.000028   (  0.000049    0.000063    0.000017 )
      -0.000041   -0.000028    0.003022   (  0.000017    0.000017    0.000007 )
    unit cell:
       3.871(4)  3.870(5) 12.903(14)       
      89.84(9)  89.77(9)  89.88(9)   
      V = 193.3(4) 
UB fit with 57 obs out of 92 (total:92,skipped:0) (61.96%)
   UB - matrix:
       0.095547    0.057993   -0.043703   (  0.000147    0.000115    0.000054 )
      -0.067308   -0.138077   -0.029723   (  0.000239    0.000187    0.000088 )
      -0.141099    0.105644   -0.015126   (  0.000206    0.000161    0.000076 )
   M - matrix:
       0.033569   -0.000072   -0.000041   (  0.000072    0.000049    0.000017 )
      -0.000072    0.033589   -0.000028   (  0.000049    0.000063    0.000017 )
      -0.000041   -0.000028    0.003022   (  0.000017    0.000017    0.000007 )
    unit cell:
       3.871(4)  3.870(5) 12.903(14)       
      89.84(9)  89.77(9)  89.88(9)   
      V = 193.3(4) 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
UB fit with 74 obs out of 92 (total:92,skipped:0) (80.43%)
   UB - matrix:
       0.095385    0.058385   -0.043691   (  0.000159    0.000140    0.000066 )
      -0.067379   -0.137559   -0.029593   (  0.000221    0.000195    0.000092 )
      -0.141114    0.106018   -0.014953   (  0.000192    0.000169    0.000080 )
   M - matrix:
       0.033552   -0.000123   -0.000063   (  0.000069    0.000048    0.000017 )
      -0.000123    0.033571   -0.000065   (  0.000048    0.000067    0.000018 )
      -0.000063   -0.000065    0.003008   (  0.000017    0.000018    0.000008 )
    unit cell:
       3.872(4)  3.871(5) 12.933(15)       
      89.63(10) 89.64(9)  89.79(9)   
      V = 193.9(4) 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
   UB - matrix:
       0.094620    0.058482   -0.043796   (  0.000182    0.000137    0.000069 )
      -0.068197   -0.137400   -0.029622   (  0.000265    0.000200    0.000100 )
      -0.141466    0.106171   -0.014879   (  0.000247    0.000186    0.000094 )
   M - matrix:
       0.033616   -0.000116   -0.000019   (  0.000086    0.000056    0.000020 )
      -0.000116    0.033571   -0.000071   (  0.000056    0.000069    0.000020 )
      -0.000019   -0.000071    0.003017   (  0.000020    0.000020    0.000009 )
UB fit with 83 obs out of 92 (total:92,skipped:0) (90.22%)
    unit cell:
       3.869(5)  3.871(5) 12.914(16)       
      89.60(11) 89.89(10) 89.80(11)  
      V = 193.4(4) 
92 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"
Run 9 Omega scan: (-20.000 - 30.000,50 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
HKL list info: 381 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -98.94 ph=    -60.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.rpb
38 of 121 peaks identified as outliers and rejected
83 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
83 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9.tabbin file
83 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.067)   |    0.732 ( 0.066)   |    2.940 ( 0.810)   |
  2.51- 1.91  |         8    |    0.934 ( 0.193)   |    0.705 ( 0.118)   |    2.853 ( 0.463)   |
  1.87- 1.71  |         8    |    1.078 ( 0.194)   |    0.690 ( 0.110)   |    2.976 ( 0.465)   |
  1.71- 1.60  |         8    |    1.025 ( 0.262)   |    0.683 ( 0.110)   |    2.803 ( 1.105)   |
  1.60- 1.36  |         8    |    1.278 ( 0.322)   |    0.722 ( 0.096)   |    3.437 ( 1.155)   |
  1.36- 1.33  |         8    |    1.593 ( 0.610)   |    0.712 ( 0.160)   |    3.722 ( 1.081)   |
  1.26- 1.20  |         8    |    1.664 ( 0.616)   |    0.717 ( 0.116)   |    3.676 ( 1.394)   |
  1.18- 1.14  |         8    |    1.756 ( 0.543)   |    0.730 ( 0.204)   |    2.900 ( 1.285)   |
  1.10- 1.04  |         8    |    1.626 ( 0.442)   |    0.610 ( 0.065)   |    3.168 ( 1.272)   |
  1.04- 0.80  |        11    |    1.666 ( 0.815)   |    0.587 ( 0.099)   |    2.754 ( 1.143)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        83    |    1.362 ( 0.582)   |    0.685 ( 0.130)   |    3.110 ( 1.121)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
UB fit with 83 obs out of 83 (total:83,skipped:0) (100.00%)
   UB - matrix:
       0.094274    0.057952   -0.043971   (  0.000059    0.000041    0.000020 )
      -0.068684   -0.138225   -0.029806   (  0.000090    0.000062    0.000031 )
      -0.141621    0.105754   -0.014912   (  0.000058    0.000041    0.000020 )
   M - matrix:
       0.033662   -0.000020    0.000014   (  0.000023    0.000016    0.000006 )
      -0.000020    0.033649   -0.000005   (  0.000016    0.000020    0.000006 )
       0.000014   -0.000005    0.003044   (  0.000006    0.000006    0.000003 )
    unit cell:
       3.8660(13)  3.8668(15) 12.856(5)       
      89.97(3)    90.08(3)    89.97(3)  
      V = 192.18(12) 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
   No constraint
   UB - matrix:
       0.094347    0.057957   -0.043940   (  0.000060    0.000041    0.000020 )
      -0.068756   -0.138286   -0.029831   (  0.000085    0.000059    0.000029 )
      -0.141477    0.105766   -0.014856   (  0.000056    0.000039    0.000019 )
   M - matrix:
       0.033645    0.000013    0.000007   (  0.000023    0.000016    0.000005 )
       0.000013    0.033668    0.000007   (  0.000016    0.000019    0.000005 )
       0.000007    0.000007    0.003041   (  0.000005    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.094347    0.057957   -0.043940   (  0.000060    0.000041    0.000020 )
      -0.068756   -0.138286   -0.029831   (  0.000085    0.000059    0.000029 )
      -0.141477    0.105766   -0.014856   (  0.000056    0.000039    0.000019 )
   M - matrix:
       0.033642    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033642    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000002 )
UB fit with 83 obs out of 83 (total:83,skipped:0) (100.00%)
    unit cell:
       3.8670(12)  3.8656(14) 12.862(5)       
      90.04(3)    90.04(3)    90.02(3)  
      V = 192.26(12) 
    unit cell:
       3.8667(4)  3.8667(4) 12.859(4)       
      90.0       90.0       90.0      
      V = 192.26(6) 

*** 3D peak analysis started - run 9 (2nd cycle) ***
Run 9 Omega scan: (-20.000 - 30.000,50 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
HKL list info: 380 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -98.94 ph=    -60.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.rpb
40 of 122 peaks identified as outliers and rejected
82 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
82 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9.tabbin file
82 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.885 ( 0.069)   |    0.729 ( 0.065)   |    3.088 ( 0.805)   |
  2.51- 1.91  |         8    |    0.924 ( 0.203)   |    0.692 ( 0.121)   |    2.848 ( 0.347)   |
  1.87- 1.71  |         8    |    1.079 ( 0.192)   |    0.719 ( 0.096)   |    3.528 ( 0.818)   |
  1.71- 1.60  |         8    |    1.011 ( 0.268)   |    0.635 ( 0.123)   |    2.364 ( 0.810)   |
  1.60- 1.36  |         8    |    1.278 ( 0.322)   |    0.715 ( 0.102)   |    3.429 ( 1.178)   |
  1.36- 1.33  |         8    |    1.247 ( 0.422)   |    0.642 ( 0.115)   |    3.058 ( 1.354)   |
  1.33- 1.20  |         8    |    1.766 ( 0.431)   |    0.740 ( 0.137)   |    3.538 ( 1.071)   |
  1.20- 1.10  |         8    |    1.613 ( 0.471)   |    0.659 ( 0.166)   |    2.635 ( 1.039)   |
  1.10- 1.04  |         8    |    1.528 ( 0.452)   |    0.591 ( 0.067)   |    3.227 ( 1.552)   |
  1.04- 0.86  |        10    |    1.553 ( 0.699)   |    0.581 ( 0.105)   |    2.501 ( 0.903)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.86  |        82    |    1.295 ( 0.499)   |    0.668 ( 0.126)   |    3.009 ( 1.111)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.9  |       138    |    1.386 ( 0.508)   |    0.821 ( 0.088)   |    3.405 ( 0.843)   |
 12.9-18.2  |       138    |    1.623 ( 0.673)   |    0.822 ( 0.098)   |    3.269 ( 1.033)   |
 18.2-22.8  |       138    |    1.545 ( 0.700)   |    0.787 ( 0.115)   |    3.107 ( 0.936)   |
 22.8-25.8  |       138    |    1.566 ( 0.644)   |    0.746 ( 0.111)   |    3.039 ( 1.001)   |
 25.8-28.7  |       138    |    1.580 ( 0.638)   |    0.713 ( 0.102)   |    2.986 ( 1.052)   |
 28.7-31.9  |       138    |    1.621 ( 0.637)   |    0.690 ( 0.110)   |    2.852 ( 0.997)   |
 32.0-34.5  |       138    |    1.510 ( 0.672)   |    0.659 ( 0.120)   |    2.909 ( 1.055)   |
 34.5-37.5  |       138    |    1.599 ( 0.615)   |    0.664 ( 0.123)   |    2.801 ( 1.131)   |
 37.5-41.5  |       138    |    1.643 ( 0.670)   |    0.635 ( 0.118)   |    2.763 ( 1.209)   |
 41.6-49.7  |       140    |    1.514 ( 0.611)   |    0.579 ( 0.107)   |    2.545 ( 1.054)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1382    |    1.559 ( 0.643)   |    0.711 ( 0.134)   |    2.967 ( 1.063)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0016 b=0.95
 e2 dimension: a=-0.0114 b=1.36
 e3 dimension: a=-0.0051 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3915 lp-corr:      2217
Maximum peak integral for reflections I/sig<=    100 - raw:    418600 lp-corr:    186735
Maximum peak integral for reflections I/sig<=  10000 - raw:    766069 lp-corr:    290158
PROFFITPEAK - Finished at Mon May 08 21:05:22 2017
PROFFITMAIN - Started at Mon May 08 21:05:22 2017
OTKP changes: 1373 2 8 6 
OTKP changes: 1373 2 8 6 
OTKP changes: 1373 2 8 6 
   No constraint
   UB - matrix:
       0.095035    0.057491   -0.043831   (  0.000022    0.000022    0.000008 )
      -0.067672   -0.138531   -0.029768   (  0.000023    0.000023    0.000008 )
      -0.141408    0.105024   -0.015239   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033607   -0.000013    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000013    0.033526    0.000003   (  0.000006    0.000008    0.000002 )
       0.000004    0.000003    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095035    0.057491   -0.043831   (  0.000022    0.000022    0.000008 )
      -0.067672   -0.138531   -0.029768   (  0.000023    0.000023    0.000008 )
      -0.141408    0.105024   -0.015239   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033573    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033573    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000000 )
UB fit with 1375 obs out of 1382 (total:1382,skipped:0) (99.49%)
    unit cell:
       3.8691(5)  3.8738(5) 12.8655(17)       
      90.020(11) 90.023(10) 89.978(10)  
      V = 192.83(4) 
    unit cell:
       3.87129(13)  3.87129(13) 12.8667(10)       
      90.0         90.0         90.0        
      V = 192.831(18) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed

*** 3D integration started - run 9 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -98.94 ph=    -60.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
       0.094367    0.057734   -0.043991   (  0.000071    0.000055    0.000027 )
      -0.068728   -0.138499   -0.029858   (  0.000070    0.000054    0.000026 )
      -0.141494    0.105629   -0.014910   (  0.000059    0.000045    0.000022 )
   M - matrix:
       0.033649    0.000021    0.000010   (  0.000023    0.000015    0.000006 )
       0.000021    0.033673    0.000021   (  0.000015    0.000019    0.000006 )
       0.000010    0.000021    0.003049   (  0.000006    0.000006    0.000003 )
    unit cell:
       3.8667(14)  3.8654(14) 12.846(5)       
      90.12(3)    90.06(3)    90.04(3)  
      V = 191.99(13) 
OTKP changes: 82 1 1 1 
OTKP changes: 82 1 1 1 
OTKP changes: 82 1 1 1 
   No constraint
   UB - matrix:
       0.094362    0.057703   -0.043926   (  0.000071    0.000055    0.000027 )
      -0.068621   -0.138373   -0.029807   (  0.000069    0.000054    0.000026 )
      -0.141371    0.105535   -0.014892   (  0.000061    0.000047    0.000023 )
   M - matrix:
       0.033599    0.000021    0.000006   (  0.000024    0.000015    0.000006 )
       0.000021    0.033614    0.000018   (  0.000015    0.000019    0.000006 )
       0.000006    0.000018    0.003040   (  0.000006    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.094362    0.057703   -0.043926   (  0.000071    0.000055    0.000027 )
      -0.068621   -0.138373   -0.029807   (  0.000069    0.000054    0.000026 )
      -0.141371    0.105535   -0.014892   (  0.000061    0.000047    0.000023 )
   M - matrix:
       0.033579    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033579    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000002 )
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
    unit cell:
       3.8696(14)  3.8687(14) 12.865(5)       
      90.10(3)    90.03(3)    90.04(3)  
      V = 192.60(13) 
    unit cell:
       3.8698(4)  3.8698(4) 12.861(4)       
      90.0       90.0       90.0      
      V = 192.60(7) 
Run 9 Omega scan: (-20.000 - 30.000,50 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
HKL list info: 444 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 9) *******
   No constraint
   UB - matrix:
       0.094362    0.057703   -0.043926   (  0.000071    0.000055    0.000027 )
      -0.068621   -0.138373   -0.029807   (  0.000069    0.000054    0.000026 )
      -0.141371    0.105535   -0.014892   (  0.000061    0.000047    0.000023 )
   M - matrix:
       0.033599    0.000021    0.000006   (  0.000024    0.000015    0.000006 )
       0.000021    0.033614    0.000018   (  0.000015    0.000019    0.000006 )
       0.000006    0.000018    0.003040   (  0.000006    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.094362    0.057703   -0.043926   (  0.000071    0.000055    0.000027 )
      -0.068621   -0.138373   -0.029807   (  0.000069    0.000054    0.000026 )
      -0.141371    0.105535   -0.014892   (  0.000061    0.000047    0.000023 )
   M - matrix:
       0.033579    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033579    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000002 )
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
    unit cell:
       3.8696(14)  3.8687(14) 12.865(5)       
      90.10(3)    90.03(3)    90.04(3)  
      V = 192.60(13) 
    unit cell:
       3.8698(4)  3.8698(4) 12.861(4)       
      90.0       90.0       90.0      
      V = 192.60(7) 
*** End best per run unit cell (run 9) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -98.94 ph=    -60.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095097    0.057557   -0.043865   (  0.000022    0.000023    0.000008 )
      -0.067760   -0.138714   -0.029793   (  0.000025    0.000026    0.000009 )
      -0.141544    0.105092   -0.015242   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033670   -0.000002    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000002    0.033599    0.000006   (  0.000006    0.000009    0.000002 )
       0.000005    0.000006    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095097    0.057557   -0.043865   (  0.000022    0.000023    0.000008 )
      -0.067760   -0.138714   -0.029793   (  0.000025    0.000026    0.000009 )
      -0.141544    0.105092   -0.015242   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033638    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033638    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 1376 obs out of 1382 (total:1382,skipped:0) (99.57%)
    unit cell:
       3.8655(5)  3.8696(5) 12.8558(18)       
      90.035(11) 90.027(11) 89.996(11)  
      V = 192.30(5) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8561(17)       
      90.0       90.0       90.0        
      V = 192.30(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
4308 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:05:25 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 30.000,50 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      281     746    1088    1353    1542    2095    2867    3630    4093    4279    4307
Percent      6.5    17.3    25.3    31.4    35.8    48.6    66.6    84.3    95.0    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4304     99.91 (completely separated)
 10- 20            4      0.09
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4308    100.00%
Overall                   0.10% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    429441           430       1017391.06          70.66     100.00
    427029-    188378           430        283213.30          35.33     100.00
    188186-    109076           430        141718.90          22.80     100.00
    109032-     64794           430         85114.66          15.94     100.00
     64675-     38263           430         50068.66          10.52     100.00
     38251-     21713           430         29351.83           7.19      96.28
     21702-     11047           430         16014.38           4.41      64.65
     11046-      5355           430          7902.47           2.28      22.33
      5353-      1462           430          3389.99           1.09       3.72
      1451-    -23949           437         -1576.80          -0.28       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4307        162990.94          16.97      68.59
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           430        508993.22          45.51       86.74
      1.87-      1.60           430        229134.23          26.39       82.09
      1.60-      1.34           430        248937.41          23.57       86.05
      1.34-      1.22           430        113314.04          15.07       70.47
      1.22-      1.10           430        183362.67          20.82       81.40
      1.10-      1.02           430        119159.64          14.10       83.02
      1.02-      0.93           430         72201.85           8.18       59.53
      0.93-      0.87           430         56979.97           6.72       51.63
      0.87-      0.82           430         65891.84           5.95       50.23
      0.82-      0.71           437         34033.87           3.54       35.24
------------------------------------------------------------------------------------
      6.42-      0.71          4307        162990.94          16.97       68.59
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:05:26 2017
Sorting 4307 observations
124 unique observations with >     7.00 F2/sig(F2)
4307 observations in 9 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      48     791
Total number of frames 791
Maximum number of 124 frame scales suggested for reliable scaling
Glued frame scales: 7 frame = 1 scale
4307 observations in 9 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       6     119
Total number of frames 119
Number of detector regions 16
Observations within the detector region: min=126 (region #14), max=420 (region #4), average=269.2
2345 observations >     7.00 F2/sig(F2)
2345 observations in 9 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       6     119
Total number of frames 119
Observations within the detector region: min=67 (region #14), max=226 (region #9), average=146.6
Removing 'redundancy=1' reflections
Average redundancy: 16.1 (Out of 2345 removed 8 = 2337, unique = 145)
2337 observations in 9 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       6     119
Total number of frames 119
Observations within the detector region: min=67 (region #14), max=225 (region #5), average=146.1
145 unique data precomputed (should be 145)
145 unique data with 2337 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 16.1 (Out of 2337 removed 0 = 2337, unique = 145)
145 unique data precomputed (should be 145)
145 unique data with 2337 observations
RMS deviation of equivalent data = 0.39923
Rint = 0.21108
12 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.18997,  wR=   0.34862
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.20180,  wR=   0.34920,  Acormin=0.752,  Acormax=1.266, Acor_av=0.931
 F test:    Probability=0.000, F=     0.884
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.19900,  wR=   0.34630,  Acormin=0.713,  Acormax=1.324, Acor_av=0.930
 F test:    Probability=0.000, F=     0.908
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.19258,  wR=   0.33762,  Acormin=0.415,  Acormax=1.832, Acor_av=0.799
 F test:    Probability=0.000, F=     0.967
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.18994,  wR=   0.33355,  Acormin=0.341,  Acormax=1.763, Acor_av=0.793
 F test:    Probability=0.000, F=     0.993
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20203,  wR=   0.34029,  Acormin=0.310,  Acormax=1.810, Acor_av=0.706
 F test:    Probability=0.000, F=     0.874
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19017,  wR=   0.32470,  Acormin=0.267,  Acormax=2.292, Acor_av=0.717
 F test:    Probability=0.000, F=     0.986
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.18763,  wR=   0.32107,  Acormin=0.261,  Acormax=2.225, Acor_av=0.717
 F test:    Probability=0.600, F=     1.011
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.19682,  wR=   0.32427,  Acormin=0.232,  Acormax=2.099, Acor_av=0.662
 F test:    Probability=0.000, F=     0.916
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.26566,  wR=   0.39235,  Acormin=-0.015,  Acormax=2.060, Acor_av=0.373
 F test:    Probability=0.000, F=     0.500
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19091,  wR=   0.30939,  Acormin=0.143,  Acormax=2.270, Acor_av=0.636
 F test:    Probability=0.000, F=     0.970
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.21210,  wR=   0.31965,  Acormin=-0.001,  Acormax=1.864, Acor_av=0.550
 F test:    Probability=0.000, F=     0.785
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14670,  wR=   0.26898,  Acormin=0.059,  Acormax=0.278, Acor_av=0.130
 F test:    Probability=1.000, F=     1.635
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14315,  wR=   0.26408,  Acormin=0.051,  Acormax=0.287, Acor_av=0.133
 F test:    Probability=1.000, F=     1.709
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.13965,  wR=   0.25943,  Acormin=0.054,  Acormax=0.316, Acor_av=0.135
 F test:    Probability=1.000, F=     1.783

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22527
There are 119 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00414
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 147 pars with 10878 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.39923
Using Levenberg-Marquardt:    0.00010
New wR=   0.24835
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.21108 with corrections    0.16608
Rint for all data:        0.22527 with corrections    0.18099
10 observations identified as outliers and rejected
Cycle 2
wR=   0.21422
Using Levenberg-Marquardt:    0.00001
New wR=   0.71895
Using Levenberg-Marquardt:    0.00010
New wR=   0.69727
Using Levenberg-Marquardt:    0.00100
New wR=   0.48887
Using Levenberg-Marquardt:    0.01000
New wR=   0.20972
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.19425 with corrections    0.15590
Rint for all data:        0.22527 with corrections    0.18177
4 observations identified as outliers and rejected
Cycle 3
wR=   0.20560
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.19934
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.19221 with corrections    0.14508
Rint for all data:        0.22527 with corrections    0.17297
2 observations identified as outliers and rejected
Cycle 4
wR=   0.19588
Using Levenberg-Marquardt:    0.01000
New wR=   0.19412
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.19060 with corrections    0.14026
Rint for all data:        0.22527 with corrections    0.17009
0 observations identified as outliers and rejected
Cycle 5
wR=   0.19412
Using Levenberg-Marquardt:    0.00100
New wR=   0.19528
Using Levenberg-Marquardt:    0.01000
New wR=   0.19450
Using Levenberg-Marquardt:    0.10000
New wR=   0.19391
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.19060 with corrections    0.14037
Rint for all data:        0.22527 with corrections    0.17017
0 observations identified as outliers and rejected
Final wR=   0.19391
Final frame scales: Min=  0.6723 Max=  1.8439
Final detector scales: Min=  0.8909 Max=  1.0000
Final absorption correction factors: Amin=  0.4033 Amax=  1.7414
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-20751.4805 max=4195169.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=358.6794 max=26756.4980

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/9 frame:2/111
4307 reflections read from tmp file
929 reflections are rejected (919 as outliers, 10 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     14     12     17     16     13      7      6     16    173

Initial Chi^2=   2.27799
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.99768
Current error model SIG(F2)^2 = 274.46*I_RAW +  61.00*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99292
Current error model SIG(F2)^2 = 262.18*I_RAW +  75.26*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99891
Current error model SIG(F2)^2 = 258.36*I_RAW +  77.26*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99983
Current error model SIG(F2)^2 = 257.76*I_RAW +  77.59*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99983
Final error model SIG(F2)^2 = 257.76*I_RAW +  77.59*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4195169-    407914           430        931169.89          28.92     100.00
    407601-    182237           430        270913.77          14.68     100.00
    182231-    104013           430        134169.47           9.90     100.00
    103920-     60697           430         82541.96           7.30     100.00
     60690-     36247           430         47370.53           5.13      96.98
     36241-     21513           430         28426.51           4.01      73.95
     21503-     10951           430         15843.06           2.82      35.35
     10916-      5340           430          7872.78           1.83       5.12
      5336-      1383           430          3344.09           1.09       0.47
      1382-    -20751           437         -1642.60          -0.34       0.00
------------------------------------------------------------------------------------
   4195169-    -20751          4307        151751.23           7.52      61.09
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           430        465978.86          19.02       83.26
      1.87-      1.60           430        226064.99          11.28       75.35
      1.60-      1.34           430        234264.30          10.23       78.60
      1.34-      1.22           430        105103.91           6.72       63.72
      1.22-      1.10           430        168127.26           9.08       76.98
      1.10-      1.02           430        109952.29           6.45       71.16
      1.02-      0.93           430         67871.70           4.00       52.33
      0.93-      0.87           430         52684.30           3.38       45.35
      0.87-      0.82           430         58285.42           3.07       38.14
      0.82-      0.71           437         31142.73           2.06       26.54
------------------------------------------------------------------------------------
      6.42-      0.71          4307        151751.23           7.52       61.09
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           430        465978.86          19.02       83.26
      6.42-      1.60           860        346021.93          15.15       79.30
      6.42-      1.34          1290        308769.38          13.51       79.07
      6.42-      1.22          1720        257853.01          11.81       75.23
      6.42-      1.10          2150        239907.86          11.27       75.58
      6.42-      1.02          2580        218248.60          10.46       74.84
      6.42-      0.93          3010        196766.19           9.54       71.63
      6.42-      0.87          3440        178755.95           8.77       68.34
      6.42-      0.82          3870        165370.33           8.14       64.99
      6.42-      0.71          4307        151751.23           7.52       61.09
------------------------------------------------------------------------------------
      6.42-      0.71          4307        151751.23           7.52       61.09
 
Scale applied to data: s=0.238 (maximum obs:4195169.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.170; Rsigma      0.075:  data 4307  -> merged 284
With outlier rejection...
Rint      0.151; Rsigma      0.075:  data 4277  -> merged 284
Rejected total: 30, method kkm 10, method Blessing 20

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713744, 6.428059


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    1.87       20       21    24.10    95.24      482
   1.85 -    1.44       21       21    29.14   100.00      612
   1.44 -    1.24       21       21    23.00   100.00      483
   1.23 -    1.14       21       21    22.19   100.00      466
   1.12 -    1.04       21       21    19.86   100.00      417
   1.04 -    0.96       21       21    15.90   100.00      334
   0.96 -    0.92       21       21    13.86   100.00      291
   0.92 -    0.88       21       21    13.95   100.00      293
   0.88 -    0.85       21       21    13.05   100.00      274
   0.84 -    0.80       29       29    12.17   100.00      353
 ---------------------------------------------------------------
  12.87 -    0.80      217      218    18.46    99.54     4005
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:05:27 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865544   3.869627  12.855844  90.0351  90.0266  89.9960 

    4277 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.45


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2136   2145   2099   2146   3190   2859   2872   4277


N (int>3sigma) =      0   1297   1320   1401   1165   2009   1738   1743   2606


Mean intensity =    0.0   37.3   36.6   25.4   16.1   33.2   36.9   36.9   36.0


Mean int/sigma =    0.0    7.7    7.7    6.8    4.8    7.4    7.5    7.5    7.5

Lattice type: P chosen          Volume:       192.30

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.870   12.856   89.96   89.97   90.00 

Niggli form:     a.a =    14.942      b.b =    14.974      c.c =   165.273
                 b.c =     0.030      a.c =     0.023      a.b =     0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.050    TETRAGONAL P-lattice R(int) = 0.151 [  3993] Vol =    192.3
Cell:    3.866   3.870  12.856   89.96   89.97   90.00    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.050  ORTHORHOMBIC C-lattice R(int) = 0.152 [  3950] Vol =    384.6
Cell:    5.470   5.469  12.856   89.99   89.96   89.94    Volume:       384.60
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.038  ORTHORHOMBIC P-lattice R(int) = 0.149 [  3930] Vol =    192.3
Cell:    3.866   3.870  12.856   89.96   89.97   90.00    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.032    MONOCLINIC C-lattice R(int) = 0.149 [  3719] Vol =    192.3
Cell:    5.470   5.469  12.856   89.99   90.04   90.06    Volume:       384.60
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.032    MONOCLINIC C-lattice R(int) = 0.149 [  3719] Vol =    192.3
Cell:    5.470   5.469  12.856   90.01   90.04   89.94    Volume:       384.60
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.030    MONOCLINIC P-lattice R(int) = 0.147 [  3703] Vol =    192.3
Cell:    3.866   3.870  12.856   90.04   90.03   90.00    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.038    MONOCLINIC P-lattice R(int) = 0.148 [  3748] Vol =    192.3
Cell:    3.866  12.856   3.870   89.96   90.00   90.03    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.023    MONOCLINIC P-lattice R(int) = 0.146 [  3698] Vol =    192.3
Cell:    3.870   3.866  12.856   90.03   90.04   90.00    Volume:       192.30
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.143 [  3314] Vol =    192.3
Cell:    3.866   3.870  12.856   89.96   89.97   90.00    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2136   2145   2099   2146   3190   2872   2859   4277


N (int>3sigma) =      0   1297   1320   1401   1165   2009   1743   1738   2606


Mean intensity =    0.0   37.3   36.6   25.4   16.1   33.2   36.9   36.9   36.0


Mean int/sigma =    0.0    7.7    7.7    6.8    4.8    7.4    7.5    7.5    7.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.039 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        52    81   114    32   704   658   670   466
 N I>3s   31    51     0     0   520   423   407   272
 <I>    68.3  56.3   0.2   0.1  35.4  43.7  20.9  31.3
 <I/s>   9.1   9.9   0.2   0.2   9.1   9.4   5.7   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.151     3890
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.152     3962

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865544   3.869627  12.855844  89.9649  89.9734  89.9960
ZERR    1.00   0.000503   0.000538   0.001820   0.0114   0.0110   0.0109
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3358403-  301217      580      560       28   20.0    783467.68    26.05    0.123    0.146
   298407-  115724      516      513       28   18.3    197351.91    11.80    0.172    0.207
   114569-   77494      497      492       28   17.6    102863.90     8.21    0.187    0.240
    73493-   44201      408      406       28   14.5     56821.58     5.91    0.234    0.272
    44083-   28271      419      419       28   15.0     35906.60     4.01    0.276    0.333
    28116-   16323      421      421       28   15.0     22897.18     3.50    0.292    0.342
    16214-    8491      375      375       28   13.4     12180.11     2.29    0.313    0.424
     8452-    3656      370      370       28   13.2      5975.48     1.49    0.405    0.559
     3410-     955      377      377       28   13.5      2167.80     0.59    0.798    1.571
      954-   -7406      344      344       32   10.8       -68.33     0.05    0.988    4.611
------------------------------------------------------------------------------------------
  3358403-   -7406     4307     4277      284   15.1    151021.47     7.45    0.151    0.188
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      709      701       28            25.0    389530.36    16.60    0.124    0.151     0.036
1.67-1.28      739      732       28            26.1    182136.81     8.85    0.132    0.139     0.064
1.27-1.12      635      630       28            22.5    145905.34     7.93    0.169    0.217     0.082
1.10-1.02      550      548       28            19.6    107845.66     6.51    0.198    0.256     0.109
1.01-0.93      392      390       28            13.9     70918.76     4.06    0.236    0.249     0.146
0.93-0.88      394      392       28            14.0     47354.24     3.23    0.217    0.287     0.197
0.88-0.84      359      359       28            12.8     71573.35     3.52    0.150    0.164     0.151
0.84-0.78      309      309       28            11.0     32267.83     2.01    0.257    0.338     0.261
0.78-0.76      129      126       28             4.5     29842.37     2.13    0.268    0.277     0.296
0.76-0.71       91       90       32             2.8     31857.89     2.28    0.204    0.225     0.272
------------------------------------------------------------------------------------------------------
 inf-0.71     4307     4277      284            15.1    151021.47     7.45    0.151    0.188     0.075
 inf-0.80     4031     4005      217            18.5    159331.97     7.81    0.150    0.184     0.072
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      701       29       28   96.6     25.0    389530.36    84.53    0.124    0.007
1.67-1.28      732       28       28  100.0     26.1    182136.81    43.43    0.132    0.013
1.27-1.12      630       28       28  100.0     22.5    145905.34    35.85    0.169    0.020
1.10-1.02      548       28       28  100.0     19.6    107845.66    27.91    0.198    0.027
1.01-0.93      390       28       28  100.0     13.9     70918.76    14.99    0.236    0.037
0.93-0.88      392       28       28  100.0     14.0     47354.24    12.03    0.217    0.057
0.88-0.84      359       28       28  100.0     12.8     71573.35    12.03    0.150    0.039
0.84-0.78      309       28       28  100.0     11.0     32267.83     6.69    0.257    0.089
0.78-0.76      126       28       28  100.0      4.5     29842.37     4.63    0.268    0.151
0.76-0.71       90       53       32   60.4      2.8     31857.89     4.22    0.204    0.150
--------------------------------------------------------------------------------------------
 inf-0.71     4277      306      284   92.8     15.1    151021.47    34.33    0.151    0.027
 inf-0.80     4005      218      217   99.5     18.5    159331.97    36.34    0.150    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095097    0.057557   -0.043865   (  0.000022    0.000023    0.000008 )
      -0.067760   -0.138714   -0.029793   (  0.000025    0.000026    0.000009 )
      -0.141544    0.105092   -0.015242   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033670   -0.000002    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000002    0.033599    0.000006   (  0.000006    0.000009    0.000002 )
       0.000005    0.000006    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095097    0.057557   -0.043865   (  0.000022    0.000023    0.000008 )
      -0.067760   -0.138714   -0.029793   (  0.000025    0.000026    0.000009 )
      -0.141544    0.105092   -0.015242   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033638    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033638    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8655(5)  3.8696(5) 12.8558(18)       
      90.035(11) 90.027(11) 89.996(11)  
      V = 192.30(5) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8561(17)       
      90.0       90.0       90.0        
      V = 192.30(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 30.000,50 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      562    1492    2176    2706    3084    4190    5734    7260    8186    8558    8614
Percent      6.5    17.3    25.3    31.4    35.8    48.6    66.6    84.3    95.0    99.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4304     99.91 (completely separated)
 10- 20            4      0.09
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4308    100.00%
Overall                   0.10% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    429441           430       1017391.06          70.66     100.00
    427029-    188378           430        283213.30          35.33     100.00
    188186-    109076           430        141718.90          22.80     100.00
    109032-     64794           430         85114.66          15.94     100.00
     64675-     38263           430         50068.66          10.52     100.00
     38251-     21713           430         29351.83           7.19      96.28
     21702-     11047           430         16014.38           4.41      64.65
     11046-      5355           430          7902.47           2.28      22.33
      5353-      1462           430          3389.99           1.09       3.72
      1451-    -23949           437         -1576.80          -0.28       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4307        162990.94          16.97      68.59
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           430        508993.22          45.51       86.74
      1.87-      1.60           430        229134.23          26.39       82.09
      1.60-      1.34           430        248937.41          23.57       86.05
      1.34-      1.22           430        113314.04          15.07       70.47
      1.22-      1.10           430        183362.67          20.82       81.40
      1.10-      1.02           430        119159.64          14.10       83.02
      1.02-      0.93           430         72201.85           8.18       59.53
      0.93-      0.87           430         56979.97           6.72       51.63
      0.87-      0.82           430         65891.84           5.95       50.23
      0.82-      0.71           437         34033.87           3.54       35.24
------------------------------------------------------------------------------------
      6.42-      0.71          4307        162990.94          16.97       68.59
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:05:27 2017
Sorting 4307 observations
92 unique observations with >     7.00 F2/sig(F2)
4307 observations in 9 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      48     791
Total number of frames 791
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 9 frame = 1 scale
4307 observations in 9 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
Total number of frames 96
Number of detector regions 16
Observations within the detector region: min=126 (region #14), max=420 (region #4), average=269.2
2345 observations >     7.00 F2/sig(F2)
2345 observations in 9 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
Total number of frames 96
Observations within the detector region: min=67 (region #14), max=226 (region #9), average=146.6
Removing 'redundancy=1' reflections
Average redundancy: 21.5 (Out of 2345 removed 6 = 2339, unique = 109)
2339 observations in 9 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
Total number of frames 96
Observations within the detector region: min=67 (region #14), max=225 (region #5), average=146.2
109 unique data precomputed (should be 109)
109 unique data with 2339 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 21.5 (Out of 2339 removed 0 = 2339, unique = 109)
109 unique data precomputed (should be 109)
109 unique data with 2339 observations
RMS deviation of equivalent data = 0.40634
Rint = 0.21206
12 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.19088,  wR=   0.34886
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.20264,  wR=   0.34946,  Acormin=0.752,  Acormax=1.263, Acor_av=0.932
 F test:    Probability=0.000, F=     0.885
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.20053,  wR=   0.34662,  Acormin=0.714,  Acormax=1.321, Acor_av=0.931
 F test:    Probability=0.000, F=     0.903
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.19482,  wR=   0.33801,  Acormin=0.420,  Acormax=1.819, Acor_av=0.802
 F test:    Probability=0.000, F=     0.954
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.19210,  wR=   0.33411,  Acormin=0.343,  Acormax=1.753, Acor_av=0.795
 F test:    Probability=0.000, F=     0.980
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20319,  wR=   0.34237,  Acormin=0.312,  Acormax=1.811, Acor_av=0.708
 F test:    Probability=0.000, F=     0.873
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19197,  wR=   0.32630,  Acormin=0.274,  Acormax=2.290, Acor_av=0.719
 F test:    Probability=0.000, F=     0.977
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.18900,  wR=   0.32255,  Acormin=0.260,  Acormax=2.220, Acor_av=0.718
 F test:    Probability=0.558, F=     1.006
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.19768,  wR=   0.32675,  Acormin=0.231,  Acormax=2.099, Acor_av=0.664
 F test:    Probability=0.000, F=     0.917
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.27067,  wR=   0.39831,  Acormin=-0.026,  Acormax=2.037, Acor_av=0.368
 F test:    Probability=0.000, F=     0.487
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19312,  wR=   0.31138,  Acormin=0.126,  Acormax=2.247, Acor_av=0.634
 F test:    Probability=0.000, F=     0.958
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.21539,  wR=   0.32234,  Acormin=-0.018,  Acormax=1.853, Acor_av=0.546
 F test:    Probability=0.000, F=     0.769
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14806,  wR=   0.26964,  Acormin=0.055,  Acormax=0.270, Acor_av=0.126
 F test:    Probability=1.000, F=     1.622
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14456,  wR=   0.26452,  Acormin=0.048,  Acormax=0.275, Acor_av=0.128
 F test:    Probability=1.000, F=     1.692
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.14118,  wR=   0.25986,  Acormin=0.051,  Acormax=0.295, Acor_av=0.131
 F test:    Probability=1.000, F=     1.762

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22654
There are 96 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00414
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 124 pars with 7750 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.40634
Using Levenberg-Marquardt:    0.00010
New wR=   0.25834
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.21206 with corrections    0.17486
Rint for all data:        0.22654 with corrections    0.18980
11 observations identified as outliers and rejected
Cycle 2
wR=   0.22339
Using Levenberg-Marquardt:    0.00001
New wR=   0.21885
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.19482 with corrections    0.15594
Rint for all data:        0.22654 with corrections    0.18255
6 observations identified as outliers and rejected
Cycle 3
wR=   0.20509
Using Levenberg-Marquardt:    0.00000
New wR=   0.19945
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18906 with corrections    0.14356
Rint for all data:        0.22654 with corrections    0.17670
4 observations identified as outliers and rejected
Cycle 4
wR=   0.19244
Using Levenberg-Marquardt:    0.00000
New wR=   0.19528
Using Levenberg-Marquardt:    0.00000
New wR=   0.19528
Using Levenberg-Marquardt:    0.00001
New wR=   0.19528
Using Levenberg-Marquardt:    0.00010
New wR=   0.19528
Using Levenberg-Marquardt:    0.00100
New wR=   0.19522
Using Levenberg-Marquardt:    0.01000
New wR=   0.19483
Using Levenberg-Marquardt:    0.10000
New wR=   0.19362
Using Levenberg-Marquardt:    1.00000
New wR=   0.19266
Using Levenberg-Marquardt:   10.00000
New wR=   0.19245
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18702 with corrections    0.14181
Rint for all data:        0.22654 with corrections    0.17650
Final wR=   0.19245
Final frame scales: Min=  0.7206 Max=  1.5625
Final detector scales: Min=  0.8715 Max=  1.0114
Final absorption correction factors: Amin=  0.5542 Amax=  1.6123
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-24219.1055 max=4802953.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=358.9227 max=26743.3867

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/9 frame:2/111
4307 reflections read from tmp file
923 reflections are rejected (915 as outliers, 8 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      5      7      8      9      9     10      5     13    134

Initial Chi^2=   2.26293
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.99807
Current error model SIG(F2)^2 = 277.43*I_RAW +  64.60*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99354
Current error model SIG(F2)^2 = 263.60*I_RAW +  81.14*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99887
Current error model SIG(F2)^2 = 259.29*I_RAW +  84.07*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99979
Current error model SIG(F2)^2 = 258.50*I_RAW +  84.64*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99979
Final error model SIG(F2)^2 = 258.50*I_RAW +  84.64*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4802954-    409388           430        929295.56          28.91     100.00
    407794-    185384           430        271810.83          14.56     100.00
    185225-    106136           430        134851.26           9.92     100.00
    106128-     60019           430         83185.72           7.31     100.00
     59995-     36768           430         47569.15           5.10      96.98
     36678-     21446           430         28611.85           3.98      73.49
     21439-     11014           430         16044.34           2.78      33.26
     10989-      5368           430          7911.74           1.81       5.35
      5341-      1444           430          3373.27           1.07       0.47
      1437-    -24219           437         -1705.23          -0.34       0.00
------------------------------------------------------------------------------------
   4802954-    -24219          4307        151844.88           7.50      60.85
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           430        460274.43          18.98       83.02
      1.87-      1.60           430        223969.83          11.25       75.35
      1.60-      1.34           430        234395.56          10.21       78.37
      1.34-      1.22           430        106248.02           6.70       63.49
      1.22-      1.10           430        169917.65           9.05       76.98
      1.10-      1.02           430        110924.62           6.43       71.16
      1.02-      0.93           430         70183.65           3.98       52.09
      0.93-      0.87           430         53479.30           3.36       45.12
      0.87-      0.82           430         58566.09           3.06       37.44
      0.82-      0.71           437         32433.59           2.04       26.09
------------------------------------------------------------------------------------
      6.42-      0.71          4307        151844.88           7.50       60.85
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           430        460274.43          18.98       83.02
      6.42-      1.60           860        342122.13          15.12       79.19
      6.42-      1.34          1290        306213.27          13.48       78.91
      6.42-      1.22          1720        256221.96          11.78       75.06
      6.42-      1.10          2150        238961.10          11.24       75.44
      6.42-      1.02          2580        217621.69          10.44       74.73
      6.42-      0.93          3010        196559.11           9.51       71.50
      6.42-      0.87          3440        178674.13           8.74       68.20
      6.42-      0.82          3870        165328.80           8.11       64.78
      6.42-      0.71          4307        151844.88           7.50       60.85
------------------------------------------------------------------------------------
      6.42-      0.71          4307        151844.88           7.50       60.85
 
Scale applied to data: s=0.208 (maximum obs:4802953.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.177; Rsigma      0.075:  data 4307  -> merged 208
With outlier rejection...
Rint      0.155; Rsigma      0.076:  data 4275  -> merged 208
Rejected total: 32, method kkm 13, method Blessing 19

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713744, 6.428063


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    2.14       15       16    22.53    93.75      338
   2.08 -    1.60       16       16    35.06   100.00      561
   1.55 -    1.29       16       16    31.38   100.00      502
   1.29 -    1.18       16       16    31.06   100.00      497
   1.17 -    1.07       16       16    25.31   100.00      405
   1.06 -    0.97       16       16    27.25   100.00      436
   0.97 -    0.93       16       16    20.06   100.00      321
   0.93 -    0.88       16       16    18.13   100.00      290
   0.88 -    0.84       16       16    20.19   100.00      323
   0.84 -    0.80       19       19    17.26   100.00      328
 ---------------------------------------------------------------
  12.87 -    0.80      162      163    24.70    99.39     4001
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:05:27 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865544   3.869627  12.855844  90.0351  90.0266  89.9960 

    4277 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.45


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2136   2145   2099   2146   3190   2859   2872   4277


N (int>3sigma) =      0   1297   1320   1401   1165   2009   1738   1743   2606


Mean intensity =    0.0   37.3   36.6   25.4   16.1   33.2   36.9   36.9   36.0


Mean int/sigma =    0.0    7.7    7.7    6.8    4.8    7.4    7.5    7.5    7.5

Lattice type: P chosen          Volume:       192.30

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.870   12.856   89.96   89.97   90.00 

Niggli form:     a.a =    14.942      b.b =    14.974      c.c =   165.273
                 b.c =     0.030      a.c =     0.023      a.b =     0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.050    TETRAGONAL P-lattice R(int) = 0.151 [  3993] Vol =    192.3
Cell:    3.866   3.870  12.856   89.96   89.97   90.00    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.050  ORTHORHOMBIC C-lattice R(int) = 0.152 [  3950] Vol =    384.6
Cell:    5.470   5.469  12.856   89.99   89.96   89.94    Volume:       384.60
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.038  ORTHORHOMBIC P-lattice R(int) = 0.149 [  3930] Vol =    192.3
Cell:    3.866   3.870  12.856   89.96   89.97   90.00    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.032    MONOCLINIC C-lattice R(int) = 0.149 [  3719] Vol =    192.3
Cell:    5.470   5.469  12.856   89.99   90.04   90.06    Volume:       384.60
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.032    MONOCLINIC C-lattice R(int) = 0.149 [  3719] Vol =    192.3
Cell:    5.470   5.469  12.856   90.01   90.04   89.94    Volume:       384.60
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.030    MONOCLINIC P-lattice R(int) = 0.147 [  3703] Vol =    192.3
Cell:    3.866   3.870  12.856   90.04   90.03   90.00    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.038    MONOCLINIC P-lattice R(int) = 0.148 [  3748] Vol =    192.3
Cell:    3.866  12.856   3.870   89.96   90.00   90.03    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.023    MONOCLINIC P-lattice R(int) = 0.146 [  3698] Vol =    192.3
Cell:    3.870   3.866  12.856   90.03   90.04   90.00    Volume:       192.30
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.143 [  3314] Vol =    192.3
Cell:    3.866   3.870  12.856   89.96   89.97   90.00    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2136   2145   2099   2146   3190   2872   2859   4277


N (int>3sigma) =      0   1297   1320   1401   1165   2009   1743   1738   2606


Mean intensity =    0.0   37.3   36.6   25.4   16.1   33.2   36.9   36.9   36.0


Mean int/sigma =    0.0    7.7    7.7    6.8    4.8    7.4    7.5    7.5    7.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.039 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        52    81   114    32   704   658   670   466
 N I>3s   31    51     0     0   520   423   407   272
 <I>    68.3  56.3   0.2   0.1  35.4  43.7  20.9  31.3
 <I/s>   9.1   9.9   0.2   0.2   9.1   9.4   5.7   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.151     3890
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.152     3962

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865544   3.869627  12.855844  89.9649  89.9734  89.9960
ZERR    1.00   0.000503   0.000538   0.001820   0.0114   0.0110   0.0109
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3343666-  275177      634      609       26   23.4    738714.22    24.87    0.126    0.158
   267865-  109829      657      655       26   25.2    164045.09    10.83    0.179    0.238
   109134-   52602      591      586       26   22.5     79722.06     7.06    0.219    0.289
    52034-   28516      574      574       26   22.1     38396.25     4.09    0.295    0.360
    28110-   14361      535      535       26   20.6     20558.64     3.29    0.290    0.384
    13416-    6011      448      448       26   17.2      8707.66     1.72    0.367    0.510
     5731-    1469      501      501       26   19.3      3002.70     0.86    0.661    1.203
     1332-   -5768      367      367       26   14.1       104.02     0.06    0.989    4.672
------------------------------------------------------------------------------------------
  3343666-   -5768     4307     4275      208   20.6    150298.36     7.42    0.155    0.198
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      709      698       26            26.8    386093.94    16.60    0.127    0.160     0.036
1.67-1.26      834      826       26            31.8    162650.59     8.32    0.138    0.148     0.068
1.26-1.07      736      730       26            28.1    140326.25     7.61    0.174    0.237     0.085
1.07-0.94      644      641       26            24.7    104097.73     5.72    0.211    0.273     0.114
0.94-0.88      509      508       26            19.5     60016.94     3.59    0.231    0.304     0.174
0.87-0.81      500      499       26            19.2     55851.93     2.92    0.166    0.210     0.179
0.81-0.76      264      263       26            10.1     25167.61     1.73    0.314    0.400     0.314
0.76-0.71      111      110       26             4.2     41272.19     2.68    0.213    0.254     0.252
------------------------------------------------------------------------------------------------------
 inf-0.71     4307     4275      208            20.6    150298.36     7.42    0.155    0.198     0.076
 inf-0.80     4031     4001      162            24.7    158515.74     7.78    0.153    0.193     0.073
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      698       27       26   96.3     26.8    386093.94    87.48    0.127    0.007
1.67-1.26      826       26       26  100.0     31.8    162650.59    49.96    0.138    0.014
1.26-1.07      730       26       26  100.0     28.1    140326.25    42.48    0.174    0.020
1.07-0.94      641       26       26  100.0     24.7    104097.73    30.00    0.211    0.026
0.94-0.88      508       26       26  100.0     19.5     60016.94    16.79    0.231    0.043
0.87-0.81      499       26       26  100.0     19.2     55851.93    12.51    0.166    0.043
0.81-0.76      263       26       26  100.0     10.1     25167.61     6.07    0.314    0.121
0.76-0.71      110       37       26   70.3      4.2     41272.19     6.66    0.213    0.122
--------------------------------------------------------------------------------------------
 inf-0.71     4275      220      208   94.5     20.6    150298.36    39.69    0.155    0.022
 inf-0.80     4001      163      162   99.4     24.7    158515.74    41.98    0.153    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:05:52 2017)
ID: 2156; threads 26; handles 891; mem 412196.00 (811488.00)kB; time: 2d 22h 30m 35s

MEMORY INFO: Memory PF:979.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.4,peak PF: 507.8, WS: 226.1, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:05:52 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000026    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
      3.86872 (    0.00050 )     3.86925 (    0.00054 )    12.88557 (    0.00182 )
     89.93104 (    0.01143 )    89.70881 (    0.01096 )    89.99474 (    0.01093 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_crystal.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_datared.ini_report)
DELETE INFO: Deleting rrprof file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
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DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:05:53 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000026    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033670   -0.000002    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000002    0.033599    0.000006   (  0.000006    0.000009    0.000002 )
       0.000005    0.000006    0.003044   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(18)       
      89.931(11) 89.709(11) 89.995(11)  
      V = 192.88(5) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8561(17)       
      90.0       90.0       90.0        
      V = 192.30(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=27, end=51,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_27.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_27.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_27.rpb
PROFFITPEAK info: 243 peaks in the peak location table
UB fit with 58 obs out of 93 (total:93,skipped:0) (62.37%)
   UB - matrix:
       0.095595    0.057963   -0.043707   (  0.000150    0.000118    0.000056 )
      -0.067259   -0.138108   -0.029726   (  0.000239    0.000187    0.000089 )
      -0.141035    0.105604   -0.015130   (  0.000210    0.000164    0.000078 )
   M - matrix:
       0.033553   -0.000064   -0.000045   (  0.000073    0.000050    0.000017 )
      -0.000064    0.033586   -0.000026   (  0.000050    0.000064    0.000017 )
      -0.000045   -0.000026    0.003023   (  0.000017    0.000017    0.000008 )
    unit cell:
       3.872(4)  3.870(5) 12.901(14)       
      89.85(9)  89.74(9)  89.89(9)   
      V = 193.4(4) 
UB fit with 58 obs out of 93 (total:93,skipped:0) (62.37%)
   UB - matrix:
       0.095595    0.057963   -0.043707   (  0.000150    0.000118    0.000056 )
      -0.067259   -0.138108   -0.029726   (  0.000239    0.000187    0.000089 )
      -0.141035    0.105604   -0.015130   (  0.000210    0.000164    0.000078 )
   M - matrix:
       0.033553   -0.000064   -0.000045   (  0.000073    0.000050    0.000017 )
      -0.000064    0.033586   -0.000026   (  0.000050    0.000064    0.000017 )
      -0.000045   -0.000026    0.003023   (  0.000017    0.000017    0.000008 )
    unit cell:
       3.872(4)  3.870(5) 12.901(14)       
      89.85(9)  89.74(9)  89.89(9)   
      V = 193.4(4) 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
OTKP changes: 40 1 1 1 
UB fit with 75 obs out of 93 (total:93,skipped:0) (80.65%)
   UB - matrix:
       0.095245    0.058308   -0.043739   (  0.000154    0.000136    0.000064 )
      -0.067552   -0.137651   -0.029651   (  0.000218    0.000193    0.000091 )
      -0.141070    0.105993   -0.014960   (  0.000196    0.000173    0.000082 )
   M - matrix:
       0.033536   -0.000100   -0.000053   (  0.000069    0.000048    0.000017 )
      -0.000100    0.033582   -0.000055   (  0.000048    0.000066    0.000018 )
      -0.000053   -0.000055    0.003016   (  0.000017    0.000018    0.000008 )
    unit cell:
       3.873(4)  3.871(5) 12.916(15)       
      89.69(10) 89.70(9)  89.83(9)   
      V = 193.6(4) 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
93 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
HKL list info: 386 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -98.94 ph=    -60.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=27, end=51,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_27.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_27.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_27.rpb
39 of 122 peaks identified as outliers and rejected
83 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
83 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9.tabbin file
83 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.72  |         8    |    0.891 ( 0.069)   |    0.735 ( 0.065)   |    3.398 ( 0.876)   |
  2.51- 1.91  |         8    |    0.937 ( 0.201)   |    0.682 ( 0.111)   |    2.909 ( 0.933)   |
  1.91- 1.71  |         8    |    1.041 ( 0.184)   |    0.690 ( 0.111)   |    3.057 ( 0.508)   |
  1.71- 1.67  |         8    |    1.014 ( 0.283)   |    0.687 ( 0.128)   |    2.923 ( 1.310)   |
  1.60- 1.36  |         8    |    1.190 ( 0.228)   |    0.709 ( 0.100)   |    3.716 ( 1.124)   |
  1.36- 1.33  |         8    |    1.376 ( 0.530)   |    0.697 ( 0.159)   |    3.353 ( 1.045)   |
  1.26- 1.20  |         8    |    1.635 ( 0.577)   |    0.689 ( 0.111)   |    2.966 ( 0.741)   |
  1.17- 1.10  |         8    |    1.654 ( 0.384)   |    0.688 ( 0.157)   |    2.380 ( 1.058)   |
  1.10- 1.04  |         8    |    1.587 ( 0.573)   |    0.576 ( 0.065)   |    2.880 ( 1.214)   |
  1.04- 0.80  |        11    |    1.557 ( 0.766)   |    0.607 ( 0.130)   |    2.493 ( 1.210)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        83    |    1.298 ( 0.536)   |    0.674 ( 0.127)   |    2.989 ( 1.106)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
UB fit with 83 obs out of 83 (total:83,skipped:0) (100.00%)
   UB - matrix:
       0.094582    0.057896   -0.043972   (  0.000066    0.000052    0.000026 )
      -0.068388   -0.138313   -0.029830   (  0.000066    0.000052    0.000026 )
      -0.141504    0.105627   -0.014984   (  0.000057    0.000045    0.000022 )
   M - matrix:
       0.033646   -0.000012    0.000001   (  0.000022    0.000015    0.000006 )
      -0.000012    0.033639   -0.000003   (  0.000015    0.000018    0.000005 )
       0.000001   -0.000003    0.003048   (  0.000006    0.000005    0.000003 )
    unit cell:
       3.8669(13)  3.8673(13) 12.848(5)       
      89.98(3)    90.01(3)    89.98(3)  
      V = 192.13(12) 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
   No constraint
   UB - matrix:
       0.094674    0.057909   -0.043932   (  0.000066    0.000052    0.000025 )
      -0.068450   -0.138360   -0.029845   (  0.000062    0.000049    0.000024 )
      -0.141416    0.105632   -0.014946   (  0.000056    0.000044    0.000022 )
   M - matrix:
       0.033647    0.000015   -0.000003   (  0.000022    0.000014    0.000006 )
       0.000015    0.033655    0.000007   (  0.000014    0.000018    0.000005 )
      -0.000003    0.000007    0.003044   (  0.000006    0.000005    0.000003 )
   Constraint
   UB - matrix:
       0.094674    0.057909   -0.043932   (  0.000066    0.000052    0.000025 )
      -0.068450   -0.138360   -0.029845   (  0.000062    0.000049    0.000024 )
      -0.141416    0.105632   -0.014946   (  0.000056    0.000044    0.000022 )
   M - matrix:
       0.033645    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033645    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000002 )
UB fit with 83 obs out of 83 (total:83,skipped:0) (100.00%)
    unit cell:
       3.8668(13)  3.8664(13) 12.856(5)       
      90.04(3)    89.98(3)    90.03(3)  
      V = 192.20(12) 
    unit cell:
       3.8663(4)  3.8663(4) 12.858(4)       
      90.0       90.0       90.0      
      V = 192.20(7) 

*** 3D peak analysis started - run 9 (2nd cycle) ***
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
HKL list info: 384 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -98.94 ph=    -60.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=27, end=51,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_27.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_27.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_27.rpb
41 of 125 peaks identified as outliers and rejected
84 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
84 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9.tabbin file
84 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.069)   |    0.730 ( 0.064)   |    3.387 ( 1.198)   |
  2.51- 1.91  |         8    |    0.973 ( 0.163)   |    0.718 ( 0.064)   |    2.729 ( 0.488)   |
  1.91- 1.71  |         8    |    1.017 ( 0.219)   |    0.662 ( 0.127)   |    3.325 ( 0.650)   |
  1.71- 1.67  |         8    |    0.982 ( 0.300)   |    0.651 ( 0.151)   |    2.287 ( 1.240)   |
  1.60- 1.43  |         8    |    1.234 ( 0.298)   |    0.695 ( 0.085)   |    3.579 ( 1.442)   |
  1.43- 1.33  |         8    |    1.253 ( 0.404)   |    0.667 ( 0.130)   |    4.162 ( 1.288)   |
  1.33- 1.20  |         8    |    1.955 ( 0.576)   |    0.764 ( 0.121)   |    3.310 ( 0.468)   |
  1.20- 1.14  |         8    |    1.877 ( 0.529)   |    0.752 ( 0.197)   |    3.499 ( 1.499)   |
  1.14- 1.04  |         8    |    1.555 ( 0.457)   |    0.590 ( 0.069)   |    2.961 ( 1.664)   |
  1.04- 0.80  |        12    |    1.742 ( 0.814)   |    0.610 ( 0.122)   |    2.800 ( 1.099)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        84    |    1.366 ( 0.600)   |    0.680 ( 0.132)   |    3.185 ( 1.272)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.9  |       138    |    1.383 ( 0.509)   |    0.819 ( 0.089)   |    3.404 ( 0.864)   |
 12.9-18.2  |       138    |    1.626 ( 0.671)   |    0.823 ( 0.098)   |    3.262 ( 1.032)   |
 18.2-22.8  |       138    |    1.545 ( 0.699)   |    0.788 ( 0.115)   |    3.148 ( 0.976)   |
 22.8-25.7  |       138    |    1.569 ( 0.650)   |    0.748 ( 0.115)   |    3.079 ( 1.010)   |
 25.7-28.6  |       138    |    1.575 ( 0.635)   |    0.709 ( 0.096)   |    2.968 ( 1.043)   |
 28.6-31.9  |       138    |    1.641 ( 0.649)   |    0.698 ( 0.116)   |    2.844 ( 1.008)   |
 31.9-34.5  |       138    |    1.522 ( 0.676)   |    0.661 ( 0.119)   |    2.920 ( 1.102)   |
 34.5-37.5  |       138    |    1.586 ( 0.617)   |    0.664 ( 0.124)   |    2.842 ( 1.158)   |
 37.5-41.5  |       138    |    1.654 ( 0.673)   |    0.636 ( 0.118)   |    2.785 ( 1.189)   |
 41.6-49.7  |       142    |    1.528 ( 0.621)   |    0.579 ( 0.107)   |    2.537 ( 1.059)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1384    |    1.563 ( 0.646)   |    0.712 ( 0.135)   |    2.978 ( 1.075)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0017 b=0.95
 e2 dimension: a=-0.0114 b=1.36
 e3 dimension: a=-0.0051 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      4042 lp-corr:      2217
Maximum peak integral for reflections I/sig<=    100 - raw:    419107 lp-corr:    186693
Maximum peak integral for reflections I/sig<=  10000 - raw:    765597 lp-corr:    290076
PROFFITPEAK - Finished at Mon May 08 21:06:04 2017
PROFFITMAIN - Started at Mon May 08 21:06:04 2017
OTKP changes: 1377 2 8 6 
OTKP changes: 1377 2 8 6 
OTKP changes: 1377 2 8 6 
   No constraint
   UB - matrix:
       0.095034    0.057497   -0.043833   (  0.000022    0.000022    0.000008 )
      -0.067667   -0.138521   -0.029770   (  0.000023    0.000023    0.000008 )
      -0.141401    0.105018   -0.015239   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033604   -0.000012    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000012    0.033523    0.000003   (  0.000006    0.000008    0.000002 )
       0.000004    0.000003    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095034    0.057497   -0.043833   (  0.000022    0.000022    0.000008 )
      -0.067667   -0.138521   -0.029770   (  0.000023    0.000023    0.000008 )
      -0.141401    0.105018   -0.015239   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033572    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033572    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000000 )
UB fit with 1377 obs out of 1384 (total:1384,skipped:0) (99.49%)
    unit cell:
       3.8693(5)  3.8740(5) 12.8649(17)       
      90.018(11) 90.021(10) 89.979(10)  
      V = 192.84(4) 
    unit cell:
       3.87133(13)  3.87133(13) 12.8670(10)       
      90.0         90.0         90.0        
      V = 192.840(18) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed

*** 3D integration started - run 9 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -98.94 ph=    -60.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
       0.094429    0.057769   -0.043995   (  0.000054    0.000041    0.000019 )
      -0.068720   -0.138527   -0.029897   (  0.000064    0.000049    0.000022 )
      -0.141521    0.105611   -0.014935   (  0.000048    0.000036    0.000017 )
   M - matrix:
       0.033667    0.000029    0.000014   (  0.000019    0.000013    0.000005 )
       0.000029    0.033681    0.000023   (  0.000013    0.000016    0.000004 )
       0.000014    0.000023    0.003052   (  0.000005    0.000004    0.000002 )
    unit cell:
       3.8657(11)  3.8649(12) 12.838(4)       
      90.13(2)    90.08(2)    90.05(2)  
      V = 191.81(10) 
OTKP changes: 84 1 1 1 
OTKP changes: 84 1 1 1 
OTKP changes: 84 1 1 1 
   No constraint
   UB - matrix:
       0.094411    0.057736   -0.043932   (  0.000055    0.000042    0.000019 )
      -0.068611   -0.138400   -0.029844   (  0.000064    0.000049    0.000022 )
      -0.141381    0.105516   -0.014912   (  0.000050    0.000038    0.000018 )
   M - matrix:
       0.033609    0.000029    0.000008   (  0.000020    0.000013    0.000005 )
       0.000029    0.033622    0.000021   (  0.000013    0.000016    0.000004 )
       0.000008    0.000021    0.003043   (  0.000005    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.094411    0.057736   -0.043932   (  0.000055    0.000042    0.000019 )
      -0.068611   -0.138400   -0.029844   (  0.000064    0.000049    0.000022 )
      -0.141381    0.105516   -0.014912   (  0.000050    0.000038    0.000018 )
   M - matrix:
       0.033589    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033589    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000002 )
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
    unit cell:
       3.8690(11)  3.8683(12) 12.858(4)       
      90.12(3)    90.05(2)    90.05(2)  
      V = 192.44(10) 
    unit cell:
       3.8683(4)  3.8683(4) 12.860(3)       
      90.0       90.0       90.0      
      V = 192.44(5) 
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
HKL list info: 456 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 9) *******
   No constraint
   UB - matrix:
       0.094411    0.057736   -0.043932   (  0.000055    0.000042    0.000019 )
      -0.068611   -0.138400   -0.029844   (  0.000064    0.000049    0.000022 )
      -0.141381    0.105516   -0.014912   (  0.000050    0.000038    0.000018 )
   M - matrix:
       0.033609    0.000029    0.000008   (  0.000020    0.000013    0.000005 )
       0.000029    0.033622    0.000021   (  0.000013    0.000016    0.000004 )
       0.000008    0.000021    0.003043   (  0.000005    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.094411    0.057736   -0.043932   (  0.000055    0.000042    0.000019 )
      -0.068611   -0.138400   -0.029844   (  0.000064    0.000049    0.000022 )
      -0.141381    0.105516   -0.014912   (  0.000050    0.000038    0.000018 )
   M - matrix:
       0.033589    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033589    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000002 )
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
    unit cell:
       3.8690(11)  3.8683(12) 12.858(4)       
      90.12(3)    90.05(2)    90.05(2)  
      V = 192.44(10) 
    unit cell:
       3.8683(4)  3.8683(4) 12.860(3)       
      90.0       90.0       90.0      
      V = 192.44(5) 
*** End best per run unit cell (run 9) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    -98.94 ph=    -60.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=51, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=27, end=51,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_27.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_9_27.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_9_27.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095099    0.057563   -0.043868   (  0.000022    0.000023    0.000008 )
      -0.067758   -0.138709   -0.029797   (  0.000025    0.000026    0.000009 )
      -0.141541    0.105087   -0.015241   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033669   -0.000001    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000001    0.033597    0.000006   (  0.000006    0.000009    0.000002 )
       0.000004    0.000006    0.003045   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095099    0.057563   -0.043868   (  0.000022    0.000023    0.000008 )
      -0.067758   -0.138709   -0.029797   (  0.000025    0.000026    0.000009 )
      -0.141541    0.105087   -0.015241   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033638    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033638    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 1378 obs out of 1384 (total:1384,skipped:0) (99.57%)
    unit cell:
       3.8656(5)  3.8697(5) 12.8550(18)       
      90.036(11) 90.025(11) 89.998(11)  
      V = 192.29(4) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8562(17)       
      90.0       90.0       90.0        
      V = 192.29(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
4314 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:06:08 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      278     749    1093    1356    1546    2101    2872    3635    4098    4285    4313
Percent      6.4    17.4    25.3    31.4    35.8    48.7    66.6    84.3    95.0    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4310     99.91 (completely separated)
 10- 20            4      0.09
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4314    100.00%
Overall                   0.10% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    427029           431       1016774.69          70.66     100.00
    424220-    188378           431        283125.00          35.34     100.00
    188312-    109032           431        141604.45          22.77     100.00
    108992-     64673           431         85039.32          15.92     100.00
     64639-     38130           431         49939.59          10.50     100.00
     37922-     21573           431         29259.54           7.13      96.29
     21540-     11031           431         15949.24           4.38      64.04
     10956-      5342           431          7879.04           2.27      22.04
      5332-      1343           431          3367.32           1.08       3.71
      1340-    -23949           434         -1602.13          -0.29       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4313        163019.02          16.96      68.56
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           431        508568.76          45.49       86.77
      1.87-      1.60           431        231811.04          26.58       82.13
      1.60-      1.34           431        246496.91          23.46       86.08
      1.34-      1.22           431        112600.56          14.94       69.84
      1.22-      1.10           431        183333.24          20.83       82.13
      1.10-      1.02           431        119402.06          14.15       83.06
      1.02-      0.93           431         71811.62           8.10       59.40
      0.93-      0.87           431         56826.08           6.68       51.04
      0.87-      0.82           431         65924.28           5.94       49.88
      0.82-      0.71           434         34311.53           3.57       35.48
------------------------------------------------------------------------------------
      6.42-      0.71          4313        163019.02          16.96       68.56
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:06:08 2017
Sorting 4313 observations
124 unique observations with >     7.00 F2/sig(F2)
4313 observations in 9 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
Total number of frames 792
Maximum number of 124 frame scales suggested for reliable scaling
Glued frame scales: 7 frame = 1 scale
4313 observations in 9 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       7     120
Total number of frames 120
Number of detector regions 16
Observations within the detector region: min=126 (region #14), max=421 (region #4), average=269.6
2347 observations >     7.00 F2/sig(F2)
2347 observations in 9 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       6     119
Total number of frames 119
Observations within the detector region: min=67 (region #14), max=226 (region #9), average=146.7
Removing 'redundancy=1' reflections
Average redundancy: 16.1 (Out of 2347 removed 8 = 2339, unique = 145)
2339 observations in 9 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       6     119
Total number of frames 119
Observations within the detector region: min=67 (region #14), max=225 (region #5), average=146.2
145 unique data precomputed (should be 145)
145 unique data with 2339 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 16.1 (Out of 2339 removed 0 = 2339, unique = 145)
145 unique data precomputed (should be 145)
145 unique data with 2339 observations
RMS deviation of equivalent data = 0.39850
Rint = 0.20983
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.18930,  wR=   0.35245
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.20151,  wR=   0.35252,  Acormin=0.751,  Acormax=1.270, Acor_av=0.930
 F test:    Probability=0.000, F=     0.881
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.19855,  wR=   0.34941,  Acormin=0.710,  Acormax=1.329, Acor_av=0.929
 F test:    Probability=0.000, F=     0.906
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.19276,  wR=   0.34172,  Acormin=0.413,  Acormax=1.841, Acor_av=0.797
 F test:    Probability=0.000, F=     0.958
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.18984,  wR=   0.33789,  Acormin=0.341,  Acormax=1.771, Acor_av=0.791
 F test:    Probability=0.000, F=     0.987
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20235,  wR=   0.34552,  Acormin=0.306,  Acormax=1.825, Acor_av=0.704
 F test:    Probability=0.000, F=     0.866
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19010,  wR=   0.32966,  Acormin=0.264,  Acormax=2.305, Acor_av=0.715
 F test:    Probability=0.000, F=     0.979
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.18736,  wR=   0.32620,  Acormin=0.260,  Acormax=2.251, Acor_av=0.715
 F test:    Probability=0.563, F=     1.007
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.19707,  wR=   0.33002,  Acormin=0.229,  Acormax=2.123, Acor_av=0.659
 F test:    Probability=0.000, F=     0.907
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.26770,  wR=   0.39721,  Acormin=-0.021,  Acormax=2.064, Acor_av=0.370
 F test:    Probability=0.000, F=     0.489
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19113,  wR=   0.31358,  Acormin=0.143,  Acormax=2.283, Acor_av=0.634
 F test:    Probability=0.000, F=     0.961
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.21282,  wR=   0.32455,  Acormin=-0.001,  Acormax=1.866, Acor_av=0.548
 F test:    Probability=0.000, F=     0.774
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14672,  wR=   0.27457,  Acormin=0.058,  Acormax=0.281, Acor_av=0.129
 F test:    Probability=1.000, F=     1.624
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14300,  wR=   0.26978,  Acormin=0.050,  Acormax=0.289, Acor_av=0.131
 F test:    Probability=1.000, F=     1.700
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.13958,  wR=   0.26517,  Acormin=0.053,  Acormax=0.319, Acor_av=0.133
 F test:    Probability=1.000, F=     1.772

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22404
There are 119 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00414
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 147 pars with 10878 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.39850
Using Levenberg-Marquardt:    0.00010
New wR=   0.24810
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.20983 with corrections    0.16627
Rint for all data:        0.22404 with corrections    0.18121
11 observations identified as outliers and rejected
Cycle 2
wR=   0.21262
Using Levenberg-Marquardt:    0.00001
New wR=   0.74816
Using Levenberg-Marquardt:    0.00010
New wR=   0.72762
Using Levenberg-Marquardt:    0.00100
New wR=   0.52487
Using Levenberg-Marquardt:    0.01000
New wR=   0.20963
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.19268 with corrections    0.15831
Rint for all data:        0.22404 with corrections    0.18425
3 observations identified as outliers and rejected
Cycle 3
wR=   0.20713
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.19934
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.19103 with corrections    0.14560
Rint for all data:        0.22404 with corrections    0.17352
1 observations identified as outliers and rejected
Cycle 4
wR=   0.19667
Using Levenberg-Marquardt:    0.01000
New wR=   0.19520
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18996 with corrections    0.14194
Rint for all data:        0.22404 with corrections    0.17120
0 observations identified as outliers and rejected
Cycle 5
wR=   0.19520
Using Levenberg-Marquardt:    0.00100
New wR=   0.19524
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.18996 with corrections    0.14264
Rint for all data:        0.22404 with corrections    0.17189
Final wR=   0.19524
Final frame scales: Min=  0.6943 Max=  1.9705
Final detector scales: Min=  0.8922 Max=  1.0000
Final absorption correction factors: Amin=  0.3775 Amax=  1.7692
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-20419.3066 max=4267161.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=357.1183 max=26642.4844

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/9 frame:2/111
4313 reflections read from tmp file
941 reflections are rejected (932 as outliers, 9 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     13     14     18     12     18      4      8     16    171

Initial Chi^2=   2.29548
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.97663
Current error model SIG(F2)^2 = 288.59*I_RAW +  54.78*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98911
Current error model SIG(F2)^2 = 264.96*I_RAW +  73.79*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99828
Current error model SIG(F2)^2 = 259.04*I_RAW +  76.89*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99971
Current error model SIG(F2)^2 = 258.07*I_RAW +  77.44*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99995
Current error model SIG(F2)^2 = 257.90*I_RAW +  77.53*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99995
Final error model SIG(F2)^2 = 257.90*I_RAW +  77.53*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4267161-    403217           431        930551.10          28.89     100.00
    403094-    181722           431        270302.80          14.70     100.00
    180994-    103933           431        134037.05           9.89     100.00
    103890-     60795           431         82224.31           7.30     100.00
     60507-     36177           431         47148.97           5.11      96.52
     36026-     21333           431         28291.30           4.01      73.32
     21325-     10885           431         15741.00           2.81      35.73
     10840-      5334           431          7842.97           1.82       4.64
      5321-      1347           431          3309.87           1.08       0.46
      1303-    -20419           434         -1660.58          -0.35       0.00
------------------------------------------------------------------------------------
   4267161-    -20419          4313        151672.15           7.52      61.02
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           431        465051.41          19.00       83.29
      1.87-      1.60           431        229004.72          11.35       75.41
      1.60-      1.34           431        232412.58          10.19       78.65
      1.34-      1.22           431        104153.31           6.66       63.11
      1.22-      1.10           431        167587.56           9.09       77.26
      1.10-      1.02           431        110052.75           6.47       71.69
      1.02-      0.93           431         67484.84           3.97       51.28
      0.93-      0.87           431         52385.35           3.36       45.24
      0.87-      0.82           431         58158.87           3.07       38.05
      0.82-      0.71           434         31268.20           2.07       26.50
------------------------------------------------------------------------------------
      6.42-      0.71          4313        151672.15           7.52       61.02
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           431        465051.41          19.00       83.29
      6.42-      1.60           862        347028.06          15.18       79.35
      6.42-      1.34          1293        308822.90          13.52       79.12
      6.42-      1.22          1724        257655.50          11.80       75.12
      6.42-      1.10          2155        239641.92          11.26       75.55
      6.42-      1.02          2586        218043.72          10.46       74.90
      6.42-      0.93          3017        196535.31           9.53       71.53
      6.42-      0.87          3448        178516.57           8.76       68.24
      6.42-      0.82          3879        165143.49           8.13       64.89
      6.42-      0.71          4313        151672.15           7.52       61.02
------------------------------------------------------------------------------------
      6.42-      0.71          4313        151672.15           7.52       61.02
 
Scale applied to data: s=0.234 (maximum obs:4267161.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.172; Rsigma      0.075:  data 4313  -> merged 284
With outlier rejection...
Rint      0.154; Rsigma      0.075:  data 4284  -> merged 284
Rejected total: 29, method kkm 10, method Blessing 19

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713732, 6.428079


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    1.87       20       21    24.15    95.24      483
   1.85 -    1.44       21       21    29.19   100.00      613
   1.44 -    1.24       21       21    23.00   100.00      483
   1.23 -    1.14       21       21    22.24   100.00      467
   1.12 -    1.04       21       21    19.81   100.00      416
   1.04 -    0.96       21       21    16.05   100.00      337
   0.96 -    0.92       21       21    13.86   100.00      291
   0.92 -    0.88       21       21    13.95   100.00      293
   0.88 -    0.85       21       21    13.05   100.00      274
   0.84 -    0.80       29       29    12.24   100.00      355
 ---------------------------------------------------------------
  12.86 -    0.80      217      218    18.49    99.54     4012
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:06:09 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865595   3.869721  12.854972  90.0358  90.0248  89.9977 

    4284 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.47


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2140   2149   2103   2149   3196   2864   2877   4284


N (int>3sigma) =      0   1299   1323   1402   1165   2012   1740   1746   2609


Mean intensity =    0.0   36.7   36.1   25.0   15.8   32.6   36.3   36.4   35.5


Mean int/sigma =    0.0    7.8    7.7    6.8    4.8    7.4    7.5    7.5    7.5

Lattice type: P chosen          Volume:       192.29

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.870   12.855   89.96   89.98   90.00 

Niggli form:     a.a =    14.943      b.b =    14.975      c.c =   165.250
                 b.c =     0.031      a.c =     0.022      a.b =     0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.049    TETRAGONAL P-lattice R(int) = 0.154 [  4000] Vol =    192.3
Cell:    3.866   3.870  12.855   89.96   89.98   90.00    Volume:       192.29
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.049  ORTHORHOMBIC C-lattice R(int) = 0.154 [  3957] Vol =    384.6
Cell:    5.470   5.470  12.855   89.99   89.96   89.94    Volume:       384.59
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.038  ORTHORHOMBIC P-lattice R(int) = 0.152 [  3937] Vol =    192.3
Cell:    3.866   3.870  12.855   89.96   89.98   90.00    Volume:       192.29
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.033    MONOCLINIC C-lattice R(int) = 0.152 [  3726] Vol =    192.3
Cell:    5.470   5.470  12.855   89.99   90.04   90.06    Volume:       384.59
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.033    MONOCLINIC C-lattice R(int) = 0.152 [  3726] Vol =    192.3
Cell:    5.470   5.470  12.855   90.01   90.04   89.94    Volume:       384.59
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.031    MONOCLINIC P-lattice R(int) = 0.150 [  3710] Vol =    192.3
Cell:    3.866   3.870  12.855   90.04   90.02   90.00    Volume:       192.29
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.038    MONOCLINIC P-lattice R(int) = 0.151 [  3755] Vol =    192.3
Cell:    3.866  12.855   3.870   89.96   90.00   90.02    Volume:       192.29
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.022    MONOCLINIC P-lattice R(int) = 0.149 [  3705] Vol =    192.3
Cell:    3.870   3.866  12.855   90.02   90.04   90.00    Volume:       192.29
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.146 [  3321] Vol =    192.3
Cell:    3.866   3.870  12.855   89.96   89.98   90.00    Volume:       192.29
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2140   2149   2103   2149   3196   2877   2864   4284


N (int>3sigma) =      0   1299   1323   1402   1165   2012   1746   1740   2609


Mean intensity =    0.0   36.7   36.1   25.0   15.8   32.6   36.4   36.3   35.5


Mean int/sigma =    0.0    7.8    7.7    6.8    4.8    7.4    7.5    7.5    7.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.036 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        52    81   114    32   703   658   671   466
 N I>3s   31    51     0     0   520   424   408   271
 <I>    67.8  56.0   0.1   0.1  34.8  43.1  20.7  30.9
 <I/s>   9.1   9.9   0.2   0.2   9.1   9.4   5.7   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.154     3897
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.154     3969

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865595   3.869721  12.854972  89.9642  89.9752  89.9977
ZERR    1.00   0.000500   0.000535   0.001809   0.0113   0.0109   0.0109
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3344728-  301763      581      564       28   20.1    782167.72    26.11    0.127    0.153
   298053-  115807      516      512       28   18.3    197485.95    11.79    0.173    0.207
   115590-   78102      497      492       28   17.6    102888.79     8.21    0.188    0.238
    73326-   44182      408      406       28   14.5     56735.66     5.91    0.236    0.274
    43967-   28408      441      441       28   15.8     35493.77     3.97    0.291    0.352
    28206-   16174      402      402       28   14.4     22649.08     3.51    0.275    0.321
    16151-    8500      375      375       28   13.4     12182.04     2.29    0.312    0.423
     8248-    3389      371      371       28   13.3      5977.99     1.48    0.406    0.557
     3377-    1081      387      387       28   13.8      2147.12     0.58    0.810    1.674
      914-   -7492      335      334       32   10.4       -46.28     0.04    0.975    3.740
------------------------------------------------------------------------------------------
  3344728-   -7492     4313     4284      284   15.1    151323.68     7.47    0.154    0.193
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      710      703       28            25.1    390429.44    16.68    0.127    0.154     0.036
1.67-1.28      739      732       28            26.1    182554.86     8.85    0.133    0.141     0.064
1.27-1.12      635      631       28            22.5    145875.34     7.95    0.175    0.223     0.082
1.10-1.02      551      548       28            19.6    107713.34     6.49    0.199    0.255     0.110
1.01-0.93      393      392       28            14.0     72144.74     4.09    0.245    0.284     0.144
0.93-0.88      394      392       28            14.0     47250.54     3.23    0.217    0.288     0.198
0.88-0.84      360      360       28            12.9     71373.03     3.52    0.157    0.170     0.151
0.84-0.78      310      309       28            11.0     32318.73     2.01    0.256    0.331     0.261
0.78-0.76      130      127       28             4.5     29585.27     2.12    0.265    0.275     0.297
0.76-0.71       91       90       32             2.8     31702.90     2.29    0.201    0.220     0.272
------------------------------------------------------------------------------------------------------
 inf-0.71     4313     4284      284            15.1    151323.68     7.47    0.154    0.193     0.075
 inf-0.80     4036     4012      217            18.5    159643.04     7.83    0.153    0.189     0.072
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      703       29       28   96.6     25.1    390429.44    84.98    0.127    0.007
1.67-1.28      732       28       28  100.0     26.1    182554.86    43.39    0.133    0.013
1.27-1.12      631       28       28  100.0     22.5    145875.34    35.96    0.175    0.020
1.10-1.02      548       28       28  100.0     19.6    107713.34    27.78    0.199    0.027
1.01-0.93      392       28       28  100.0     14.0     72144.74    15.09    0.245    0.037
0.93-0.88      392       28       28  100.0     14.0     47250.54    12.02    0.217    0.057
0.88-0.84      360       28       28  100.0     12.9     71373.03    12.01    0.157    0.039
0.84-0.78      309       28       28  100.0     11.0     32318.73     6.72    0.256    0.088
0.78-0.76      127       28       28  100.0      4.5     29585.27     4.61    0.265    0.150
0.76-0.71       90       54       32   59.3      2.8     31702.90     4.23    0.201    0.150
--------------------------------------------------------------------------------------------
 inf-0.71     4284      307      284   92.5     15.1    151323.68    34.41    0.154    0.027
 inf-0.80     4012      218      217   99.5     18.5    159643.04    36.42    0.153    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095099    0.057563   -0.043868   (  0.000022    0.000023    0.000008 )
      -0.067758   -0.138709   -0.029797   (  0.000025    0.000026    0.000009 )
      -0.141541    0.105087   -0.015241   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033669   -0.000001    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000001    0.033597    0.000006   (  0.000006    0.000009    0.000002 )
       0.000004    0.000006    0.003045   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095099    0.057563   -0.043868   (  0.000022    0.000023    0.000008 )
      -0.067758   -0.138709   -0.029797   (  0.000025    0.000026    0.000009 )
      -0.141541    0.105087   -0.015241   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033638    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033638    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8656(5)  3.8697(5) 12.8550(18)       
      90.036(11) 90.025(11) 89.998(11)  
      V = 192.29(4) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8562(17)       
      90.0       90.0       90.0        
      V = 192.29(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      556    1498    2186    2712    3092    4202    5744    7270    8196    8570    8626
Percent      6.4    17.4    25.3    31.4    35.8    48.7    66.6    84.3    95.0    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4310     99.91 (completely separated)
 10- 20            4      0.09
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4314    100.00%
Overall                   0.10% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    427029           431       1016774.69          70.66     100.00
    424220-    188378           431        283125.00          35.34     100.00
    188312-    109032           431        141604.45          22.77     100.00
    108992-     64673           431         85039.32          15.92     100.00
     64639-     38130           431         49939.59          10.50     100.00
     37922-     21573           431         29259.54           7.13      96.29
     21540-     11031           431         15949.24           4.38      64.04
     10956-      5342           431          7879.04           2.27      22.04
      5332-      1343           431          3367.32           1.08       3.71
      1340-    -23949           434         -1602.13          -0.29       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4313        163019.02          16.96      68.56
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           431        508568.76          45.49       86.77
      1.87-      1.60           431        231811.04          26.58       82.13
      1.60-      1.34           431        246496.91          23.46       86.08
      1.34-      1.22           431        112600.56          14.94       69.84
      1.22-      1.10           431        183333.24          20.83       82.13
      1.10-      1.02           431        119402.06          14.15       83.06
      1.02-      0.93           431         71811.62           8.10       59.40
      0.93-      0.87           431         56826.08           6.68       51.04
      0.87-      0.82           431         65924.28           5.94       49.88
      0.82-      0.71           434         34311.53           3.57       35.48
------------------------------------------------------------------------------------
      6.42-      0.71          4313        163019.02          16.96       68.56
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:06:10 2017
Sorting 4313 observations
92 unique observations with >     7.00 F2/sig(F2)
4313 observations in 9 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
Total number of frames 792
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 9 frame = 1 scale
4313 observations in 9 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
Total number of frames 96
Number of detector regions 16
Observations within the detector region: min=126 (region #14), max=421 (region #4), average=269.6
2347 observations >     7.00 F2/sig(F2)
2347 observations in 9 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
Total number of frames 96
Observations within the detector region: min=67 (region #14), max=226 (region #9), average=146.7
Removing 'redundancy=1' reflections
Average redundancy: 21.5 (Out of 2347 removed 6 = 2341, unique = 109)
2341 observations in 9 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
Total number of frames 96
Observations within the detector region: min=67 (region #14), max=225 (region #5), average=146.3
109 unique data precomputed (should be 109)
109 unique data with 2341 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 21.5 (Out of 2341 removed 0 = 2341, unique = 109)
109 unique data precomputed (should be 109)
109 unique data with 2341 observations
RMS deviation of equivalent data = 0.40566
Rint = 0.21081
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.19021,  wR=   0.35268
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.20234,  wR=   0.35279,  Acormin=0.751,  Acormax=1.266, Acor_av=0.931
 F test:    Probability=0.000, F=     0.882
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.20005,  wR=   0.34976,  Acormin=0.710,  Acormax=1.327, Acor_av=0.930
 F test:    Probability=0.000, F=     0.901
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.19503,  wR=   0.34214,  Acormin=0.419,  Acormax=1.828, Acor_av=0.800
 F test:    Probability=0.000, F=     0.945
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.19198,  wR=   0.33847,  Acormin=0.343,  Acormax=1.761, Acor_av=0.793
 F test:    Probability=0.000, F=     0.974
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.20355,  wR=   0.34758,  Acormin=0.308,  Acormax=1.826, Acor_av=0.706
 F test:    Probability=0.000, F=     0.864
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.19186,  wR=   0.33128,  Acormin=0.271,  Acormax=2.303, Acor_av=0.717
 F test:    Probability=0.000, F=     0.971
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.18884,  wR=   0.32771,  Acormin=0.259,  Acormax=2.246, Acor_av=0.716
 F test:    Probability=0.508, F=     1.001
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.19803,  wR=   0.33252,  Acormin=0.227,  Acormax=2.124, Acor_av=0.661
 F test:    Probability=0.000, F=     0.907
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.27269,  wR=   0.40309,  Acormin=-0.031,  Acormax=2.041, Acor_av=0.365
 F test:    Probability=0.000, F=     0.476
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.19334,  wR=   0.31547,  Acormin=0.126,  Acormax=2.260, Acor_av=0.632
 F test:    Probability=0.000, F=     0.949
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.21604,  wR=   0.32712,  Acormin=-0.018,  Acormax=1.856, Acor_av=0.544
 F test:    Probability=0.000, F=     0.759
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.14824,  wR=   0.27512,  Acormin=0.054,  Acormax=0.270, Acor_av=0.124
 F test:    Probability=1.000, F=     1.606
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.14440,  wR=   0.27015,  Acormin=0.048,  Acormax=0.277, Acor_av=0.126
 F test:    Probability=1.000, F=     1.684
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.14119,  wR=   0.26551,  Acormin=0.050,  Acormax=0.297, Acor_av=0.129
 F test:    Probability=1.000, F=     1.750

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.22530
There are 96 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00413
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 124 pars with 7750 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.40566
Using Levenberg-Marquardt:    0.00010
New wR=   0.25895
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.21081 with corrections    0.17512
Rint for all data:        0.22530 with corrections    0.19011
12 observations identified as outliers and rejected
Cycle 2
wR=   0.22112
Using Levenberg-Marquardt:    0.00001
New wR=   0.22017
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.19244 with corrections    0.16150
Rint for all data:        0.22530 with corrections    0.18924
4 observations identified as outliers and rejected
Cycle 3
wR=   0.21226
Using Levenberg-Marquardt:    0.00000
New wR=   0.21578
Using Levenberg-Marquardt:    0.00001
New wR=   0.21573
Using Levenberg-Marquardt:    0.00010
New wR=   0.21529
Using Levenberg-Marquardt:    0.00100
New wR=   0.21171
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18939 with corrections    0.16055
Rint for all data:        0.22530 with corrections    0.18970
4 observations identified as outliers and rejected
Cycle 4
wR=   0.20407
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.20155
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18591 with corrections    0.15009
Rint for all data:        0.22530 with corrections    0.18325
1 observations identified as outliers and rejected
Cycle 5
wR=   0.20130
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.19621
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.18501 with corrections    0.14228
Rint for all data:        0.22530 with corrections    0.17733
4 observations identified as outliers and rejected
Final wR=   0.19621
Final frame scales: Min=  0.7140 Max=  1.8615
Final detector scales: Min=  0.8815 Max=  1.0026
Final absorption correction factors: Amin=  0.5692 Amax=  1.6357
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-23950.2754 max=4892793.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=369.7501 max=27243.6250

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/9 frame:2/111
4313 reflections read from tmp file
948 reflections are rejected (941 as outliers, 7 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      7      7      8      9     11      7      7     13    132

Initial Chi^2=   2.25798
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.96537
Current error model SIG(F2)^2 = 287.86*I_RAW +  59.08*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98972
Current error model SIG(F2)^2 = 257.96*I_RAW +  81.61*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99811
Current error model SIG(F2)^2 = 250.94*I_RAW +  86.62*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99961
Current error model SIG(F2)^2 = 249.53*I_RAW +  87.72*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99992
Current error model SIG(F2)^2 = 249.24*I_RAW +  87.96*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 = 249.24*I_RAW +  87.96*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4892794-    402699           431        934244.54          29.37     100.00
    402689-    183469           431        272318.79          14.91     100.00
    182517-    106256           431        134567.77          10.09     100.00
    105998-     59586           431         82899.54           7.39     100.00
     59471-     36671           431         47608.73           5.19      97.45
     36668-     21395           431         28496.29           4.01      74.48
     21324-     10989           431         15910.76           2.79      34.11
     10981-      5353           431          7891.98           1.82       5.57
      5340-      1374           431          3341.14           1.07       0.46
      1367-    -23950           434         -1716.09          -0.34       0.00
------------------------------------------------------------------------------------
   4892794-    -23950          4313        152449.04           7.62      61.16
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           431        462827.70          19.31       83.29
      1.87-      1.60           431        227475.10          11.53       75.41
      1.60-      1.34           431        232683.14          10.34       78.89
      1.34-      1.22           431        105787.19           6.75       63.11
      1.22-      1.10           431        170653.18           9.22       77.26
      1.10-      1.02           431        111338.07           6.55       71.69
      1.02-      0.93           431         69639.57           4.01       51.51
      0.93-      0.87           431         53302.09           3.39       45.48
      0.87-      0.82           431         59029.49           3.10       38.28
      0.82-      0.71           434         32589.14           2.08       26.96
------------------------------------------------------------------------------------
      6.42-      0.71          4313        152449.04           7.62       61.16
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           431        462827.70          19.31       83.29
      6.42-      1.60           862        345151.40          15.42       79.35
      6.42-      1.34          1293        307661.98          13.73       79.20
      6.42-      1.22          1724        257193.28          11.98       75.17
      6.42-      1.10          2155        239885.26          11.43       75.59
      6.42-      1.02          2586        218460.73          10.62       74.94
      6.42-      0.93          3017        197200.56           9.67       71.59
      6.42-      0.87          3448        179213.25           8.89       68.33
      6.42-      0.82          3879        165859.50           8.24       64.99
      6.42-      0.71          4313        152449.04           7.62       61.16
------------------------------------------------------------------------------------
      6.42-      0.71          4313        152449.04           7.62       61.16
 
Scale applied to data: s=0.204 (maximum obs:4892793.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.177; Rsigma      0.074:  data 4313  -> merged 208
With outlier rejection...
Rint      0.152; Rsigma      0.075:  data 4276  -> merged 208
Rejected total: 37, method kkm 16, method Blessing 21

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713732, 6.428083


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    2.14       15       16    22.53    93.75      338
   2.08 -    1.60       16       16    35.00   100.00      560
   1.55 -    1.29       16       16    31.38   100.00      502
   1.29 -    1.18       16       16    31.06   100.00      497
   1.17 -    1.07       16       16    25.19   100.00      403
   1.06 -    0.97       16       16    27.25   100.00      436
   0.97 -    0.93       16       16    20.13   100.00      322
   0.93 -    0.88       16       16    18.13   100.00      290
   0.88 -    0.84       16       16    20.19   100.00      323
   0.84 -    0.80       19       19    17.42   100.00      331
 ---------------------------------------------------------------
  12.86 -    0.80      162      163    24.70    99.39     4002
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:06:09 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865595   3.869721  12.854972  90.0358  90.0248  89.9977 

    4284 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.47


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2140   2149   2103   2149   3196   2864   2877   4284


N (int>3sigma) =      0   1299   1323   1402   1165   2012   1740   1746   2609


Mean intensity =    0.0   36.7   36.1   25.0   15.8   32.6   36.3   36.4   35.5


Mean int/sigma =    0.0    7.8    7.7    6.8    4.8    7.4    7.5    7.5    7.5

Lattice type: P chosen          Volume:       192.29

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.870   12.855   89.96   89.98   90.00 

Niggli form:     a.a =    14.943      b.b =    14.975      c.c =   165.250
                 b.c =     0.031      a.c =     0.022      a.b =     0.001 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.049    TETRAGONAL P-lattice R(int) = 0.154 [  4000] Vol =    192.3
Cell:    3.866   3.870  12.855   89.96   89.98   90.00    Volume:       192.29
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.049  ORTHORHOMBIC C-lattice R(int) = 0.154 [  3957] Vol =    384.6
Cell:    5.470   5.470  12.855   89.99   89.96   89.94    Volume:       384.59
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.038  ORTHORHOMBIC P-lattice R(int) = 0.152 [  3937] Vol =    192.3
Cell:    3.866   3.870  12.855   89.96   89.98   90.00    Volume:       192.29
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.033    MONOCLINIC C-lattice R(int) = 0.152 [  3726] Vol =    192.3
Cell:    5.470   5.470  12.855   89.99   90.04   90.06    Volume:       384.59
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.033    MONOCLINIC C-lattice R(int) = 0.152 [  3726] Vol =    192.3
Cell:    5.470   5.470  12.855   90.01   90.04   89.94    Volume:       384.59
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.031    MONOCLINIC P-lattice R(int) = 0.150 [  3710] Vol =    192.3
Cell:    3.866   3.870  12.855   90.04   90.02   90.00    Volume:       192.29
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.038    MONOCLINIC P-lattice R(int) = 0.151 [  3755] Vol =    192.3
Cell:    3.866  12.855   3.870   89.96   90.00   90.02    Volume:       192.29
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.022    MONOCLINIC P-lattice R(int) = 0.149 [  3705] Vol =    192.3
Cell:    3.870   3.866  12.855   90.02   90.04   90.00    Volume:       192.29
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.146 [  3321] Vol =    192.3
Cell:    3.866   3.870  12.855   89.96   89.98   90.00    Volume:       192.29
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2140   2149   2103   2149   3196   2877   2864   4284


N (int>3sigma) =      0   1299   1323   1402   1165   2012   1746   1740   2609


Mean intensity =    0.0   36.7   36.1   25.0   15.8   32.6   36.4   36.3   35.5


Mean int/sigma =    0.0    7.8    7.7    6.8    4.8    7.4    7.5    7.5    7.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.036 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        52    81   114    32   703   658   671   466
 N I>3s   31    51     0     0   520   424   408   271
 <I>    67.8  56.0   0.1   0.1  34.8  43.1  20.7  30.9
 <I/s>   9.1   9.9   0.2   0.2   9.1   9.4   5.7   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.154     3897
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.154     3969

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865595   3.869721  12.854972  89.9642  89.9752  89.9977
ZERR    1.00   0.000500   0.000535   0.001809   0.0113   0.0109   0.0109
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3363244-  274011      635      605       26   23.3    739010.76    25.32    0.122    0.147
   267369-  109585      659      657       26   25.3    164874.56    11.04    0.178    0.235
   107810-   53761      560      555       26   21.3     81060.12     7.28    0.226    0.299
    52680-   28194      635      635       26   24.4     38597.07     4.31    0.283    0.356
    28100-   14119      506      506       26   19.5     20082.18     3.13    0.297    0.383
    13470-    6017      448      448       26   17.2      8688.15     1.73    0.363    0.506
     5756-    1441      502      502       26   19.3      3030.32     0.87    0.663    1.193
     1270-   -5839      368      368       26   14.2       109.77     0.06    0.985    4.733
------------------------------------------------------------------------------------------
  3363244-   -5839     4313     4276      208   20.6    149798.20     7.52    0.152    0.190
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      710      698       26            26.8    381998.51    16.83    0.122    0.145     0.035
1.67-1.26      834      825       26            31.7    163159.21     8.45    0.136    0.147     0.067
1.26-1.07      736      728       26            28.0    140624.19     7.73    0.173    0.223     0.084
1.07-0.94      646      642       26            24.7    104152.42     5.80    0.210    0.271     0.112
0.94-0.88      509      508       26            19.5     60012.98     3.65    0.232    0.308     0.171
0.87-0.81      502      502       26            19.3     56757.87     2.97    0.173    0.216     0.176
0.81-0.76      265      264       26            10.2     25021.05     1.75    0.315    0.399     0.312
0.76-0.71      111      109       26             4.2     41017.61     2.71    0.192    0.237     0.247
------------------------------------------------------------------------------------------------------
 inf-0.71     4313     4276      208            20.6    149798.20     7.52    0.152    0.190     0.075
 inf-0.80     4036     4002      162            24.7    158005.51     7.89    0.151    0.185     0.072
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      698       27       26   96.3     26.8    381998.51    88.79    0.122    0.007
1.67-1.26      825       26       26  100.0     31.7    163159.21    50.50    0.136    0.013
1.26-1.07      728       26       26  100.0     28.0    140624.19    43.12    0.173    0.022
1.07-0.94      642       26       26  100.0     24.7    104152.42    30.30    0.210    0.025
0.94-0.88      508       26       26  100.0     19.5     60012.98    17.01    0.232    0.043
0.87-0.81      502       26       26  100.0     19.3     56757.87    12.69    0.173    0.042
0.81-0.76      264       26       26  100.0     10.2     25021.05     6.09    0.315    0.121
0.76-0.71      109       38       26   68.4      4.2     41017.61     6.64    0.192    0.119
--------------------------------------------------------------------------------------------
 inf-0.71     4276      221      208   94.1     20.6    149798.20    40.18    0.152    0.022
 inf-0.80     4002      163      162   99.4     24.7    158005.51    42.50    0.151    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:07:51 2017)
ID: 2156; threads 26; handles 891; mem 412252.00 (811488.00)kB; time: 2d 22h 32m 34s

MEMORY INFO: Memory PF:981.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.5,peak PF: 507.8, WS: 226.2, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:07:51 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000026    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
      3.86872 (    0.00050 )     3.86925 (    0.00054 )    12.88557 (    0.00181 )
     89.93104 (    0.01137 )    89.70881 (    0.01090 )    89.99474 (    0.01087 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
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DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:07:51 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000026    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033669   -0.000001    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000001    0.033597    0.000006   (  0.000006    0.000009    0.000002 )
       0.000004    0.000006    0.003045   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(18)       
      89.931(11) 89.709(11) 89.995(11)  
      V = 192.88(5) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8562(17)       
      90.0       90.0       90.0        
      V = 192.29(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.069)   |    0.730 ( 0.064)   |    3.387 ( 1.198)   |
  2.51- 1.91  |         8    |    0.973 ( 0.163)   |    0.718 ( 0.064)   |    2.729 ( 0.488)   |
  1.91- 1.71  |         8    |    1.017 ( 0.219)   |    0.662 ( 0.127)   |    3.325 ( 0.650)   |
  1.71- 1.67  |         8    |    0.982 ( 0.300)   |    0.651 ( 0.151)   |    2.287 ( 1.240)   |
  1.60- 1.43  |         8    |    1.234 ( 0.298)   |    0.695 ( 0.085)   |    3.579 ( 1.442)   |
  1.43- 1.33  |         8    |    1.253 ( 0.404)   |    0.667 ( 0.130)   |    4.162 ( 1.288)   |
  1.33- 1.20  |         8    |    1.955 ( 0.576)   |    0.764 ( 0.121)   |    3.310 ( 0.468)   |
  1.20- 1.14  |         8    |    1.877 ( 0.529)   |    0.752 ( 0.197)   |    3.499 ( 1.499)   |
  1.14- 1.04  |         8    |    1.555 ( 0.457)   |    0.590 ( 0.069)   |    2.961 ( 1.664)   |
  1.04- 0.80  |        12    |    1.742 ( 0.814)   |    0.610 ( 0.122)   |    2.800 ( 1.099)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        84    |    1.366 ( 0.600)   |    0.680 ( 0.132)   |    3.185 ( 1.272)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 10 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_1.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.rpb
PROFFITPEAK info: 27 peaks in the peak location table
UB fit with 11 obs out of 13 (total:13,skipped:0) (84.62%)
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000026    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033669   -0.000001    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000001    0.033597    0.000006   (  0.000006    0.000009    0.000002 )
       0.000004    0.000006    0.003045   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(18)       
      89.931(11) 89.709(11) 89.995(11)  
      V = 192.88(5) 
13 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_10"
Run 10 Omega scan: (-55.000 - -30.000,25 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
HKL list info: 233 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    102.06 ph=    -94.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.rpb
6 of 21 peaks identified as outliers and rejected
15 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
15 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10.tabbin file
15 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.31- 2.09  |         2    |    2.459 ( 0.476)   |    0.808 ( 0.004)   |    0.913 ( 0.286)   |
  2.07- 1.87  |         2    |    2.001 ( 0.797)   |    0.801 ( 0.090)   |    3.896 ( 0.977)   |
  1.86- 1.68  |         2    |    1.176 ( 0.018)   |    0.870 ( 0.029)   |    4.030 ( 1.630)   |
  1.66- 1.60  |         2    |    1.929 ( 0.398)   |    0.586 ( 0.074)   |    1.427 ( 0.551)   |
  1.52- 1.48  |         2    |    2.382 ( 1.494)   |    0.719 ( 0.064)   |    3.225 ( 0.199)   |
  1.33- 1.24  |         2    |    2.796 ( 1.005)   |    0.740 ( 0.070)   |    2.151 ( 1.055)   |
  1.23- 1.15  |         2    |    3.403 ( 0.079)   |    0.784 ( 0.143)   |    5.632 ( 1.083)   |
  1.15- 1.15  |         1    |    2.412 ( 0.000)   |    0.876 ( 0.000)   |    1.047 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.31- 1.15  |        15    |    2.314 ( 0.984)   |    0.766 ( 0.115)   |    2.906 ( 1.809)   |

Optimal grid size for profile fitting: 11 x 11

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"

*** 3D peak analysis started - run 10 (2nd cycle) ***
Run 10 Omega scan: (-55.000 - -30.000,25 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
HKL list info: 233 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    102.06 ph=    -94.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.rpb
6 of 21 peaks identified as outliers and rejected
15 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
15 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10.tabbin file
15 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.31- 2.09  |         2    |    2.459 ( 0.476)   |    0.808 ( 0.004)   |    0.913 ( 0.286)   |
  2.07- 1.87  |         2    |    2.001 ( 0.797)   |    0.801 ( 0.090)   |    3.896 ( 0.977)   |
  1.86- 1.68  |         2    |    1.176 ( 0.018)   |    0.870 ( 0.029)   |    4.030 ( 1.630)   |
  1.66- 1.60  |         2    |    1.929 ( 0.398)   |    0.586 ( 0.074)   |    1.427 ( 0.551)   |
  1.52- 1.48  |         2    |    2.382 ( 1.494)   |    0.719 ( 0.064)   |    3.225 ( 0.199)   |
  1.33- 1.24  |         2    |    2.796 ( 1.005)   |    0.740 ( 0.070)   |    2.151 ( 1.055)   |
  1.23- 1.15  |         2    |    3.403 ( 0.079)   |    0.784 ( 0.143)   |    5.632 ( 1.083)   |
  1.15- 1.15  |         1    |    2.412 ( 0.000)   |    0.876 ( 0.000)   |    1.047 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
  0.00- 0.00  |         0    |    0.000 ( 0.000)   |    0.000 ( 0.000)   |    0.000 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.31- 1.15  |        15    |    2.314 ( 0.984)   |    0.766 ( 0.115)   |    2.906 ( 1.809)   |

Optimal grid size for profile fitting: 11 x 11


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.9  |       140    |    1.388 ( 0.508)   |    0.819 ( 0.089)   |    3.381 ( 0.890)   |
 12.9-18.2  |       140    |    1.630 ( 0.677)   |    0.823 ( 0.098)   |    3.241 ( 1.042)   |
 18.2-22.8  |       140    |    1.541 ( 0.695)   |    0.788 ( 0.114)   |    3.180 ( 1.007)   |
 22.8-25.8  |       140    |    1.568 ( 0.649)   |    0.749 ( 0.114)   |    3.048 ( 0.999)   |
 25.8-28.7  |       140    |    1.603 ( 0.654)   |    0.713 ( 0.102)   |    3.006 ( 1.060)   |
 28.7-32.0  |       140    |    1.621 ( 0.636)   |    0.691 ( 0.110)   |    2.853 ( 0.999)   |
 32.0-34.6  |       140    |    1.523 ( 0.701)   |    0.657 ( 0.120)   |    2.899 ( 1.092)   |
 34.6-37.6  |       140    |    1.593 ( 0.619)   |    0.665 ( 0.121)   |    2.830 ( 1.158)   |
 37.6-41.6  |       140    |    1.694 ( 0.701)   |    0.639 ( 0.121)   |    2.749 ( 1.227)   |
 41.6-49.7  |       139    |    1.547 ( 0.643)   |    0.581 ( 0.110)   |    2.578 ( 1.096)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1399    |    1.571 ( 0.655)   |    0.713 ( 0.134)   |    2.977 ( 1.086)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0018 b=0.94
 e2 dimension: a=-0.0113 b=1.36
 e3 dimension: a=-0.0051 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3706 lp-corr:      1462
Maximum peak integral for reflections I/sig<=    100 - raw:     94180 lp-corr:     24941
Maximum peak integral for reflections I/sig<=  10000 - raw:     94180 lp-corr:     24941
PROFFITPEAK - Finished at Mon May 08 21:07:59 2017
PROFFITMAIN - Started at Mon May 08 21:07:59 2017
OTKP changes: 1392 2 9 7 
OTKP changes: 1392 2 9 7 
OTKP changes: 1392 2 9 7 
   No constraint
   UB - matrix:
       0.095036    0.057505   -0.043832   (  0.000022    0.000022    0.000008 )
      -0.067646   -0.138540   -0.029774   (  0.000024    0.000025    0.000009 )
      -0.141422    0.105028   -0.015240   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033608   -0.000017    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000017    0.033531    0.000004   (  0.000006    0.000009    0.000002 )
       0.000004    0.000004    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095036    0.057505   -0.043832   (  0.000022    0.000022    0.000008 )
      -0.067646   -0.138540   -0.029774   (  0.000024    0.000025    0.000009 )
      -0.141422    0.105028   -0.015240   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033576    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033576    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000000 )
UB fit with 1392 obs out of 1399 (total:1399,skipped:0) (99.50%)
    unit cell:
       3.8691(5)  3.8735(5) 12.8645(18)       
      90.021(11) 90.021(11) 89.972(10)  
      V = 192.80(4) 
    unit cell:
       3.87109(13)  3.87109(13) 12.8660(10)       
      90.0         90.0         90.0        
      V = 192.801(18) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed

*** 3D integration started - run 10 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    102.06 ph=    -94.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Run 10 Omega scan: (-55.000 - -30.000,25 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
HKL list info: 295 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 10) *******
   No constraint
   UB - matrix:
       0.095138    0.059327   -0.043706   (  0.000215    0.000453    0.000042 )
      -0.064181   -0.139344   -0.029636   (  0.000206    0.000433    0.000040 )
      -0.143214    0.104398   -0.015354   (  0.000449    0.000945    0.000088 )
   M - matrix:
       0.033681   -0.000364   -0.000057   (  0.000138    0.000155    0.000019 )
      -0.000364    0.033835   -0.000066   (  0.000155    0.000237    0.000030 )
      -0.000057   -0.000066    0.003024   (  0.000019    0.000030    0.000005 )
   Constraint
   UB - matrix:
       0.095138    0.059327   -0.043706   (  0.000215    0.000453    0.000042 )
      -0.064181   -0.139344   -0.029636   (  0.000206    0.000433    0.000040 )
      -0.143214    0.104398   -0.015354   (  0.000449    0.000945    0.000088 )
   M - matrix:
       0.033581    0.000000    0.000000   (  0.000137    0.000000    0.000000 )
       0.000000    0.033581    0.000000   (  0.000000    0.000137    0.000000 )
       0.000000    0.000000    0.003046   (  0.000000    0.000000    0.000008 )
UB fit with 15 obs out of 15 (total:15,skipped:0) (100.00%)
    unit cell:
       3.865(11)  3.856(10) 12.90(2)       
      89.62(17)  89.67(18)  89.4(2)  
      V = 192.2(8) 
    unit cell:
       3.869(8)  3.869(8) 12.844(17)       
      90.0      90.0      90.0       
      V = 192.2(6) 
*** End best per run unit cell (run 10) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    102.06 ph=    -94.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.183438    0.000061    0.000035   (  0.000019    0.000019    0.000007 )
      -0.000024    0.183358    0.000041   (  0.000019    0.000019    0.000007 )
      -0.000048    0.000037    0.055173   (  0.000020    0.000021    0.000007 )
   M - matrix:
       0.033649    0.000007    0.000004   (  0.000007    0.000005    0.000002 )
       0.000007    0.033620    0.000010   (  0.000005    0.000007    0.000002 )
       0.000004    0.000010    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.183438    0.000061    0.000035   (  0.000019    0.000019    0.000007 )
      -0.000024    0.183358    0.000041   (  0.000019    0.000019    0.000007 )
      -0.000048    0.000037    0.055173   (  0.000020    0.000021    0.000007 )
   M - matrix:
       0.033637    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033637    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 1392 obs out of 1399 (total:1399,skipped:0) (99.50%)
    unit cell:
       3.8667(4)  3.8684(4) 12.8559(17)       
      90.054(10) 90.022(9)  90.011(8)   
      V = 192.30(4) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8563(17)       
      90.0       90.0       90.0        
      V = 192.30(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.rrpprof
4423 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:08:01 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - -30.000,25 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1044.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      288     787    1146    1417    1616    2180    2962    3735    4206    4394    4422
Percent      6.5    17.8    25.9    32.0    36.5    49.3    67.0    84.5    95.1    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4419     99.91 (completely separated)
 10- 20            4      0.09
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4423    100.00%
Overall                   0.09% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    420321           442       1002499.23          69.93     100.00
    420120-    185517           442        277685.70          35.11     100.00
    185346-    107232           442        139185.42          22.57     100.00
    107210-     62822           442         82754.76          15.69     100.00
     62626-     36689           442         48326.79          10.24     100.00
     36662-     20915           442         28319.16           6.96      95.48
     20882-     10707           442         15337.55           4.16      60.41
     10651-      5197           442          7635.64           2.24      21.27
      5191-      1309           442          3254.85           0.99       2.71
      1299-    -23949           444         -1631.96          -0.29       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4422        160263.46          16.75      67.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           442        500228.05          45.04       86.65
      1.87-      1.60           442        229678.47          26.44       81.90
      1.60-      1.34           442        242048.84          23.22       85.75
      1.34-      1.22           442        109828.85          14.64       69.23
      1.22-      1.10           442        179998.90          20.51       81.22
      1.10-      1.02           442        117461.13          13.96       82.35
      1.02-      0.93           442         69900.93           7.89       57.92
      0.93-      0.86           442         55771.71           6.56       50.90
      0.86-      0.82           442         64247.40           5.78       48.19
      0.82-      0.71           444         34041.44           3.53       35.59
------------------------------------------------------------------------------------
      6.42-      0.71          4422        160263.46          16.75       67.96
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:08:01 2017
Sorting 4422 observations
123 unique observations with >     7.00 F2/sig(F2)
4422 observations in 10 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      22     814
Total number of frames 814
Maximum number of 123 frame scales suggested for reliable scaling
Glued frame scales: 7 frame = 1 scale
4422 observations in 10 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       7     120
   10       0       3     124
Total number of frames 124
Number of detector regions 16
Observations within the detector region: min=127 (region #14), max=438 (region #4), average=276.4
2379 observations >     7.00 F2/sig(F2)
2379 observations in 10 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       6     119
   10       0       3     123
Total number of frames 123
Observations within the detector region: min=68 (region #14), max=234 (region #5), average=148.7
Removing 'redundancy=1' reflections
Average redundancy: 16.4 (Out of 2379 removed 8 = 2371, unique = 145)
2371 observations in 10 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       6     119
   10       0       3     123
Total number of frames 123
Observations within the detector region: min=68 (region #14), max=234 (region #5), average=148.2
145 unique data precomputed (should be 145)
145 unique data with 2371 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 16.4 (Out of 2371 removed 0 = 2371, unique = 145)
145 unique data precomputed (should be 145)
145 unique data with 2371 observations
RMS deviation of equivalent data = 0.43792
Rint = 0.22750
10 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.20645,  wR=   0.39249
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.22895,  wR=   0.39617,  Acormin=0.685,  Acormax=1.321, Acor_av=0.914
 F test:    Probability=0.000, F=     0.811
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.22713,  wR=   0.39443,  Acormin=0.640,  Acormax=1.351, Acor_av=0.912
 F test:    Probability=0.000, F=     0.823
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.22039,  wR=   0.37818,  Acormin=0.344,  Acormax=1.967, Acor_av=0.771
 F test:    Probability=0.000, F=     0.872
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.21872,  wR=   0.37529,  Acormin=0.271,  Acormax=1.893, Acor_av=0.763
 F test:    Probability=0.000, F=     0.884
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.23855,  wR=   0.38932,  Acormin=0.233,  Acormax=1.959, Acor_av=0.661
 F test:    Probability=0.000, F=     0.741
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.21679,  wR=   0.36445,  Acormin=0.211,  Acormax=2.511, Acor_av=0.686
 F test:    Probability=0.000, F=     0.896
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.21418,  wR=   0.36189,  Acormin=0.204,  Acormax=2.435, Acor_av=0.684
 F test:    Probability=0.000, F=     0.916
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.22980,  wR=   0.37081,  Acormin=0.141,  Acormax=2.209, Acor_av=0.619
 F test:    Probability=0.000, F=     0.794
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.32842,  wR=   0.46152,  Acormin=-0.100,  Acormax=2.171, Acor_av=0.318
 F test:    Probability=0.000, F=     0.387
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.22376,  wR=   0.34893,  Acormin=0.056,  Acormax=2.481, Acor_av=0.600
 F test:    Probability=0.000, F=     0.834
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.25060,  wR=   0.36496,  Acormin=-0.092,  Acormax=2.040, Acor_av=0.509
 F test:    Probability=0.000, F=     0.664
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.16754,  wR=   0.29842,  Acormin=0.033,  Acormax=0.237, Acor_av=0.093
 F test:    Probability=1.000, F=     1.481
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.16369,  wR=   0.29355,  Acormin=0.030,  Acormax=0.228, Acor_av=0.094
 F test:    Probability=1.000, F=     1.544
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.16010,  wR=   0.28857,  Acormin=0.030,  Acormax=0.265, Acor_av=0.095
 F test:    Probability=1.000, F=     1.603

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.24483
There are 123 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00411
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 151 pars with 11476 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.43792
Using Levenberg-Marquardt:    0.00010
New wR=   0.26803
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.22750 with corrections    0.17759
Rint for all data:        0.24483 with corrections    0.19467
9 observations identified as outliers and rejected
Cycle 2
wR=   0.22520
Using Levenberg-Marquardt:    0.00001
New wR=   0.22478
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.20819 with corrections    0.17222
Rint for all data:        0.24483 with corrections    0.20028
3 observations identified as outliers and rejected
Cycle 3
wR=   0.22213
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.20925
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.20651 with corrections    0.15251
Rint for all data:        0.24483 with corrections    0.18386
1 observations identified as outliers and rejected
Cycle 4
wR=   0.20693
Using Levenberg-Marquardt:    0.01000
New wR=   0.20273
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.20619 with corrections    0.14713
Rint for all data:        0.24483 with corrections    0.17878
2 observations identified as outliers and rejected
Cycle 5
wR=   0.19896
Using Levenberg-Marquardt:    0.00100
New wR=   0.20743
Using Levenberg-Marquardt:    0.01000
New wR=   0.20061
Using Levenberg-Marquardt:    0.10000
New wR=   0.19820
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.20443 with corrections    0.14357
Rint for all data:        0.24483 with corrections    0.17731
0 observations identified as outliers and rejected
Final wR=   0.19820
Final frame scales: Min=  0.6989 Max=  1.9832
Final detector scales: Min=  0.8886 Max=  1.0000
Final absorption correction factors: Amin=  0.3947 Amax=  1.7613
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-22718.0684 max=4013783.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=338.4684 max=33509.7109

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/10 frame:2/111
4422 reflections read from tmp file
945 reflections are rejected (935 as outliers, 10 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     14     11     18     14     14      7      7     14    176

Initial Chi^2=   2.28407
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.97605
Current error model SIG(F2)^2 = 276.05*I_RAW +  60.62*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99304
Current error model SIG(F2)^2 = 256.11*I_RAW +  75.39*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99898
Current error model SIG(F2)^2 = 252.12*I_RAW +  77.69*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99984
Current error model SIG(F2)^2 = 251.52*I_RAW +  78.06*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99984
Final error model SIG(F2)^2 = 251.52*I_RAW +  78.06*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4013783-    386040           442        888618.12          28.93     100.00
    385557-    173163           442        257311.90          14.78     100.00
    171979-     98985           442        127064.82           9.89     100.00
     98610-     57389           442         77994.33           7.28      99.10
     57312-     34224           442         44743.19           5.09      96.38
     34222-     20537           442         26900.39           4.00      71.72
     20512-     10453           442         15035.02           2.79      35.07
     10452-      5062           442          7484.25           1.82       5.43
      5058-      1246           442          3142.75           1.08       0.45
      1227-    -22718           444         -1705.91          -0.36       0.00
------------------------------------------------------------------------------------
   4013783-    -22718          4422        144592.69           7.53      60.79
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           442        444529.73          19.06       83.94
      1.87-      1.60           442        225053.78          11.44       75.34
      1.60-      1.34           442        217417.27          10.22       78.51
      1.34-      1.22           442         99134.40           6.61       62.90
      1.22-      1.10           442        158456.25           9.08       76.47
      1.10-      1.02           442        104303.91           6.47       71.49
      1.02-      0.93           442         63060.09           3.94       49.77
      0.93-      0.86           442         49558.69           3.35       45.02
      0.86-      0.82           442         54558.08           3.03       37.56
      0.82-      0.71           444         30371.52           2.09       27.03
------------------------------------------------------------------------------------
      6.42-      0.71          4422        144592.69           7.53       60.79
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           442        444529.73          19.06       83.94
      6.42-      1.60           884        334791.76          15.25       79.64
      6.42-      1.34          1326        295666.93          13.57       79.26
      6.42-      1.22          1768        246533.80          11.83       75.17
      6.42-      1.10          2210        228918.29          11.28       75.43
      6.42-      1.02          2652        208149.22          10.48       74.77
      6.42-      0.93          3094        187422.20           9.54       71.20
      6.42-      0.86          3536        170189.27           8.77       67.93
      6.42-      0.82          3978        157341.36           8.13       64.56
      6.42-      0.71          4422        144592.69           7.53       60.79
------------------------------------------------------------------------------------
      6.42-      0.71          4422        144592.69           7.53       60.79
 
Scale applied to data: s=0.249 (maximum obs:4013783.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.177; Rsigma      0.075:  data 4422  -> merged 285
With outlier rejection...
Rint      0.155; Rsigma      0.075:  data 4391  -> merged 285
Rejected total: 31, method kkm 15, method Blessing 16

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713733, 6.428143


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.90 -    1.87       20       21    24.65    95.24      493
   1.85 -    1.44       21       21    30.00   100.00      630
   1.44 -    1.24       21       21    23.71   100.00      498
   1.23 -    1.14       21       21    22.62   100.00      475
   1.12 -    1.04       21       21    20.29   100.00      426
   1.04 -    0.96       21       21    16.43   100.00      345
   0.96 -    0.92       21       21    14.14   100.00      297
   0.92 -    0.88       21       21    14.38   100.00      302
   0.88 -    0.85       21       21    13.43   100.00      282
   0.84 -    0.80       29       29    12.55   100.00      364
 ---------------------------------------------------------------
  12.90 -    0.80      217      218    18.95    99.54     4112
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:08:02 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.866705   3.868390  12.855872  90.0545  90.0215  90.0115 

    4391 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.49


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2192   2203   2149   2205   3272   2936   2947   4391


N (int>3sigma) =      0   1324   1353   1423   1188   2050   1772   1782   2665


Mean intensity =    0.0   37.4   37.1   25.2   16.1   33.3   36.7   36.8   35.9


Mean int/sigma =    0.0    7.8    7.7    6.8    4.8    7.4    7.5    7.5    7.5

Lattice type: P chosen          Volume:       192.30

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    1.0000  0.0000  0.0000    0.0000  1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.867    3.868   12.856   90.05   90.02   90.01 

Niggli form:     a.a =    14.951      b.b =    14.964      c.c =   165.273
                 b.c =    -0.047      a.c =    -0.019      a.b =    -0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.053    TETRAGONAL P-lattice R(int) = 0.156 [  4106] Vol =    192.3
Cell:    3.867   3.868  12.856   90.05   90.02   90.01    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.052  ORTHORHOMBIC C-lattice R(int) = 0.156 [  4064] Vol =    384.6
Cell:    5.469   5.470  12.856   90.02   90.05   89.98    Volume:       384.59
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.051  ORTHORHOMBIC P-lattice R(int) = 0.154 [  4044] Vol =    192.3
Cell:    3.867   3.868  12.856   90.05   90.02   90.01    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.032    MONOCLINIC C-lattice R(int) = 0.154 [  3831] Vol =    192.3
Cell:    5.469   5.470  12.856   89.98   90.05   90.02    Volume:       384.59
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.031    MONOCLINIC C-lattice R(int) = 0.154 [  3831] Vol =    192.3
Cell:    5.469   5.470  12.856   90.02   90.05   89.98    Volume:       384.59
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.047    MONOCLINIC P-lattice R(int) = 0.152 [  3816] Vol =    192.3
Cell:    3.867   3.868  12.856   90.05   90.02   90.01    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.051    MONOCLINIC P-lattice R(int) = 0.152 [  3861] Vol =    192.3
Cell:    3.867  12.856   3.868   90.05   90.01   90.02    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.152 [  3812] Vol =    192.3
Cell:    3.868   3.867  12.856   90.02   90.05   90.01    Volume:       192.30
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.147 [  3425] Vol =    192.3
Cell:    3.867   3.868  12.856   90.05   90.02   90.01    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2192   2203   2149   2205   3272   2936   2947   4391


N (int>3sigma) =      0   1324   1353   1423   1188   2050   1772   1782   2665


Mean intensity =    0.0   37.4   37.1   25.2   16.1   33.3   36.7   36.8   35.9


Mean int/sigma =    0.0    7.8    7.7    6.8    4.8    7.4    7.5    7.5    7.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.028 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        52    81   116    32   708   665   677   480
 N I>3s   33    54     0     0   526   433   417   279
 <I>    67.8  56.0   0.1   0.1  35.2  43.6  21.2  31.2
 <I/s>   9.2  10.0   0.2   0.2   9.2   9.5   5.8   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.155     4001
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.156     4074

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.866705   3.868390  12.855872  90.0545  90.0215  90.0115
ZERR    1.00   0.000396   0.000401   0.001726   0.0096   0.0095   0.0084
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3169186-  286284      603      585       28   20.9    741386.09    25.72    0.130    0.156
   280245-  111076      502      498       28   17.8    189570.90    12.29    0.169    0.197
   109992-   74281      532      527       28   18.8     98064.82     8.24    0.186    0.239
    69835-   42210      406      404       28   14.4     54003.37     5.97    0.212    0.265
    42044-   27260      447      447       28   16.0     34138.25     3.99    0.322    0.365
    26991-   15678      395      395       28   14.1     22149.18     3.47    0.287    0.346
    15542-    8093      408      408       28   14.6     12002.13     2.41    0.308    0.424
     7942-    4151      377      377       28   13.5      5816.90     1.49    0.417    0.564
     3611-    1004      395      394       28   14.1      2123.15     0.58    0.817    1.701
      921-   -6917      357      356       33   10.8        13.40     0.06    0.975    3.866
------------------------------------------------------------------------------------------
  3169186-   -6917     4422     4391      285   15.4    144284.80     7.49    0.155    0.194
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      726      719       28            25.7    376064.71    16.78    0.131    0.161     0.036
1.67-1.28      759      752       28            26.9    172971.46     8.86    0.139    0.145     0.065
1.27-1.12      649      645       28            23.0    139200.31     7.98    0.171    0.219     0.082
1.10-1.02      566      564       28            20.1    101362.37     6.48    0.200    0.256     0.111
1.01-0.93      399      398       28            14.2     68292.26     4.10    0.240    0.278     0.145
0.93-0.88      405      403       28            14.4     44547.27     3.21    0.220    0.297     0.201
0.88-0.84      387      385       29            13.3     64254.14     3.35    0.152    0.163     0.155
0.83-0.78      310      309       28            11.0     30797.20     2.04    0.256    0.335     0.263
0.78-0.76      127      124       28             4.4     31548.58     2.32    0.251    0.268     0.291
0.76-0.71       94       92       32             2.9     30846.08     2.25    0.177    0.205     0.280
------------------------------------------------------------------------------------------------------
 inf-0.71     4422     4391      285            15.4    144284.80     7.49    0.155    0.194     0.075
 inf-0.80     4137     4112      217            18.9    152166.77     7.85    0.154    0.191     0.073
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      719       29       28   96.6     25.7    376064.71    85.23    0.131    0.007
1.67-1.28      752       28       28  100.0     26.9    172971.46    43.28    0.139    0.013
1.27-1.12      645       28       28  100.0     23.0    139200.31    36.26    0.171    0.020
1.10-1.02      564       28       28  100.0     20.1    101362.37    27.65    0.200    0.027
1.01-0.93      398       28       28  100.0     14.2     68292.26    15.15    0.240    0.037
0.93-0.88      403       28       28  100.0     14.4     44547.27    12.02    0.220    0.057
0.88-0.84      385       29       29  100.0     13.3     64254.14    11.46    0.152    0.040
0.83-0.78      309       28       28  100.0     11.0     30797.20     6.81    0.256    0.089
0.78-0.76      124       28       28  100.0      4.4     31548.58     5.09    0.251    0.148
0.76-0.71       92       52       32   61.5      2.9     30846.08     4.23    0.177    0.162
--------------------------------------------------------------------------------------------
 inf-0.71     4391      306      285   93.1     15.4    144284.80    34.44    0.155    0.028
 inf-0.80     4112      218      217   99.5     18.9    152166.77    36.44    0.154    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095156    0.057612   -0.043843   (  0.000019    0.000019    0.000007 )
      -0.067600   -0.138829   -0.029812   (  0.000019    0.000019    0.000007 )
      -0.141510    0.105012   -0.015267   (  0.000020    0.000021    0.000007 )
   M - matrix:
       0.033649    0.000007    0.000004   (  0.000007    0.000005    0.000002 )
       0.000007    0.033620    0.000010   (  0.000005    0.000007    0.000002 )
       0.000004    0.000010    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095156    0.057612   -0.043843   (  0.000019    0.000019    0.000007 )
      -0.067600   -0.138829   -0.029812   (  0.000019    0.000019    0.000007 )
      -0.141510    0.105012   -0.015267   (  0.000020    0.000021    0.000007 )
   M - matrix:
       0.033637    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033637    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8667(4)  3.8684(4) 12.8559(17)       
      90.054(10) 90.022(9)  90.011(8)   
      V = 192.30(4) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8563(17)       
      90.0       90.0       90.0        
      V = 192.30(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - -30.000,25 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1044.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      576    1574    2292    2834    3232    4360    5924    7470    8412    8788    8844
Percent      6.5    17.8    25.9    32.0    36.5    49.3    67.0    84.5    95.1    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4419     99.91 (completely separated)
 10- 20            4      0.09
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4423    100.00%
Overall                   0.09% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    420321           442       1002499.23          69.93     100.00
    420120-    185517           442        277685.70          35.11     100.00
    185346-    107232           442        139185.42          22.57     100.00
    107210-     62822           442         82754.76          15.69     100.00
     62626-     36689           442         48326.79          10.24     100.00
     36662-     20915           442         28319.16           6.96      95.48
     20882-     10707           442         15337.55           4.16      60.41
     10651-      5197           442          7635.64           2.24      21.27
      5191-      1309           442          3254.85           0.99       2.71
      1299-    -23949           444         -1631.96          -0.29       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4422        160263.46          16.75      67.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           442        500228.05          45.04       86.65
      1.87-      1.60           442        229678.47          26.44       81.90
      1.60-      1.34           442        242048.84          23.22       85.75
      1.34-      1.22           442        109828.85          14.64       69.23
      1.22-      1.10           442        179998.90          20.51       81.22
      1.10-      1.02           442        117461.13          13.96       82.35
      1.02-      0.93           442         69900.93           7.89       57.92
      0.93-      0.86           442         55771.71           6.56       50.90
      0.86-      0.82           442         64247.40           5.78       48.19
      0.82-      0.71           444         34041.44           3.53       35.59
------------------------------------------------------------------------------------
      6.42-      0.71          4422        160263.46          16.75       67.96
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:08:03 2017
Sorting 4422 observations
92 unique observations with >     7.00 F2/sig(F2)
4422 observations in 10 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      22     814
Total number of frames 814
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 9 frame = 1 scale
4422 observations in 10 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       2      99
Total number of frames 99
Number of detector regions 16
Observations within the detector region: min=127 (region #14), max=438 (region #4), average=276.4
2379 observations >     7.00 F2/sig(F2)
2379 observations in 10 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       2      99
Total number of frames 99
Observations within the detector region: min=68 (region #14), max=234 (region #5), average=148.7
Removing 'redundancy=1' reflections
Average redundancy: 21.8 (Out of 2379 removed 6 = 2373, unique = 109)
2373 observations in 10 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       2      99
Total number of frames 99
Observations within the detector region: min=68 (region #14), max=234 (region #5), average=148.3
109 unique data precomputed (should be 109)
109 unique data with 2373 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 21.8 (Out of 2373 removed 0 = 2373, unique = 109)
109 unique data precomputed (should be 109)
109 unique data with 2373 observations
RMS deviation of equivalent data = 0.44470
Rint = 0.22847
10 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.20753,  wR=   0.39399
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.22993,  wR=   0.39776,  Acormin=0.684,  Acormax=1.314, Acor_av=0.917
 F test:    Probability=0.000, F=     0.813
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.22837,  wR=   0.39611,  Acormin=0.638,  Acormax=1.346, Acor_av=0.914
 F test:    Probability=0.000, F=     0.823
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.22359,  wR=   0.38043,  Acormin=0.350,  Acormax=1.958, Acor_av=0.774
 F test:    Probability=0.000, F=     0.856
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.22153,  wR=   0.37767,  Acormin=0.273,  Acormax=1.887, Acor_av=0.764
 F test:    Probability=0.000, F=     0.871
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.24163,  wR=   0.39350,  Acormin=0.240,  Acormax=1.969, Acor_av=0.662
 F test:    Probability=0.000, F=     0.730
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.21882,  wR=   0.36712,  Acormin=0.217,  Acormax=2.512, Acor_av=0.688
 F test:    Probability=0.000, F=     0.889
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.21616,  wR=   0.36440,  Acormin=0.201,  Acormax=2.434, Acor_av=0.685
 F test:    Probability=0.000, F=     0.909
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.23167,  wR=   0.37450,  Acormin=0.146,  Acormax=2.219, Acor_av=0.620
 F test:    Probability=0.000, F=     0.789
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.33518,  wR=   0.46875,  Acormin=-0.111,  Acormax=2.155, Acor_av=0.313
 F test:    Probability=0.000, F=     0.375
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.22714,  wR=   0.35162,  Acormin=0.037,  Acormax=2.456, Acor_av=0.598
 F test:    Probability=0.000, F=     0.818
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.25548,  wR=   0.36866,  Acormin=-0.110,  Acormax=2.035, Acor_av=0.504
 F test:    Probability=0.000, F=     0.646
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.17011,  wR=   0.29982,  Acormin=0.030,  Acormax=0.224, Acor_av=0.089
 F test:    Probability=1.000, F=     1.453
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.16607,  wR=   0.29481,  Acormin=0.027,  Acormax=0.220, Acor_av=0.090
 F test:    Probability=1.000, F=     1.517
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.16258,  wR=   0.29000,  Acormin=0.027,  Acormax=0.249, Acor_av=0.091
 F test:    Probability=1.000, F=     1.572

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.24606
There are 99 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00411
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 127 pars with 8128 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.44470
Using Levenberg-Marquardt:    0.00010
New wR=   0.28345
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.22847 with corrections    0.18915
Rint for all data:        0.24606 with corrections    0.20601
9 observations identified as outliers and rejected
Cycle 2
wR=   0.23929
Using Levenberg-Marquardt:    0.00001
New wR=   0.22610
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.20900 with corrections    0.16273
Rint for all data:        0.24606 with corrections    0.19237
6 observations identified as outliers and rejected
Cycle 3
wR=   0.21406
Using Levenberg-Marquardt:    0.00000
New wR=   0.20976
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.20507 with corrections    0.15395
Rint for all data:        0.24606 with corrections    0.18807
4 observations identified as outliers and rejected
Cycle 4
wR=   0.20289
Using Levenberg-Marquardt:    0.00000
New wR=   0.20354
Using Levenberg-Marquardt:    0.00000
New wR=   0.20354
Using Levenberg-Marquardt:    0.00001
New wR=   0.20354
Using Levenberg-Marquardt:    0.00010
New wR=   0.20354
Using Levenberg-Marquardt:    0.00100
New wR=   0.20352
Using Levenberg-Marquardt:    0.01000
New wR=   0.20337
Using Levenberg-Marquardt:    0.10000
New wR=   0.20293
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.20141 with corrections    0.14893
Rint for all data:        0.24606 with corrections    0.18620
Final wR=   0.20293
Final frame scales: Min=  0.6782 Max=  1.7514
Final detector scales: Min=  0.8802 Max=  1.0124
Final absorption correction factors: Amin=  0.4880 Amax=  1.6467
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-22591.9375 max=4651492.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=343.0732 max=28222.5547

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/10 frame:2/111
4422 reflections read from tmp file
955 reflections are rejected (948 as outliers, 7 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      9      4      7      8     13      6      7     11    136

Initial Chi^2=   2.33401
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.99151
Current error model SIG(F2)^2 = 295.66*I_RAW +  55.62*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99317
Current error model SIG(F2)^2 = 279.80*I_RAW +  71.30*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99883
Current error model SIG(F2)^2 = 275.29*I_RAW +  74.12*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99979
Current error model SIG(F2)^2 = 274.49*I_RAW +  74.66*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99996
Current error model SIG(F2)^2 = 274.34*I_RAW +  74.76*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99996
Final error model SIG(F2)^2 = 274.34*I_RAW +  74.76*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4651492-    389571           442        893017.68          27.77     100.00
    388057-    175874           442        260027.68          14.04     100.00
    175696-    100431           442        128412.46           9.56     100.00
    100309-     57066           442         78958.68           6.99      99.55
     57058-     34771           442         45058.46           4.92      93.44
     34674-     20544           442         27105.90           3.83      68.10
     20493-     10561           442         15223.40           2.69      30.09
     10558-      5101           442          7572.05           1.77       4.98
      5083-      1224           442          3176.40           1.05       0.45
      1204-    -22592           444         -1741.05          -0.35       0.00
------------------------------------------------------------------------------------
   4651492-    -22592          4422        145614.49           7.22      59.63
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           442        443058.72          18.26       83.03
      1.87-      1.60           442        224219.85          10.97       75.34
      1.60-      1.34           442        219389.79           9.80       77.38
      1.34-      1.22           442        100435.41           6.35       61.09
      1.22-      1.10           442        160990.55           8.71       76.24
      1.10-      1.02           442        105774.61           6.22       70.59
      1.02-      0.93           442         65457.96           3.79       48.87
      0.93-      0.86           442         50538.90           3.22       43.67
      0.86-      0.82           442         55192.13           2.92       34.62
      0.82-      0.71           444         31602.87           2.01       25.68
------------------------------------------------------------------------------------
      6.42-      0.71          4422        145614.49           7.22       59.63
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           442        443058.72          18.26       83.03
      6.42-      1.60           884        333639.29          14.62       79.19
      6.42-      1.34          1326        295556.12          13.01       78.58
      6.42-      1.22          1768        246775.94          11.35       74.21
      6.42-      1.10          2210        229618.86          10.82       74.62
      6.42-      1.02          2652        208978.15          10.05       73.94
      6.42-      0.93          3094        188475.27           9.16       70.36
      6.42-      0.86          3536        171233.22           8.42       67.02
      6.42-      0.82          3978        158339.77           7.80       63.42
      6.42-      0.71          4422        145614.49           7.22       59.63
------------------------------------------------------------------------------------
      6.42-      0.71          4422        145614.49           7.22       59.63
 
Scale applied to data: s=0.215 (maximum obs:4651492.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.186; Rsigma      0.078:  data 4422  -> merged 208
With outlier rejection...
Rint      0.159; Rsigma      0.079:  data 4385  -> merged 208
Rejected total: 37, method kkm 14, method Blessing 23

Completeness
direct cell (a, b, c) = (3.867, 3.867, 12.856), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713733, 6.428143


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.90 -    2.14       15       16    23.00    93.75      345
   2.08 -    1.60       16       16    36.00   100.00      576
   1.55 -    1.29       16       16    32.13   100.00      514
   1.29 -    1.18       16       16    31.69   100.00      507
   1.17 -    1.07       16       16    26.00   100.00      416
   1.06 -    0.97       16       16    27.94   100.00      447
   0.97 -    0.93       16       16    20.50   100.00      328
   0.93 -    0.88       16       16    18.69   100.00      299
   0.88 -    0.84       16       16    20.81   100.00      333
   0.84 -    0.80       19       19    17.74   100.00      337
 ---------------------------------------------------------------
  12.90 -    0.80      162      163    25.32    99.39     4102
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:08:02 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.866705   3.868390  12.855872  90.0545  90.0215  90.0115 

    4391 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.49


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2192   2203   2149   2205   3272   2936   2947   4391


N (int>3sigma) =      0   1324   1353   1423   1188   2050   1772   1782   2665


Mean intensity =    0.0   37.4   37.1   25.2   16.1   33.3   36.7   36.8   35.9


Mean int/sigma =    0.0    7.8    7.7    6.8    4.8    7.4    7.5    7.5    7.5

Lattice type: P chosen          Volume:       192.30

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    1.0000  0.0000  0.0000    0.0000  1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.867    3.868   12.856   90.05   90.02   90.01 

Niggli form:     a.a =    14.951      b.b =    14.964      c.c =   165.273
                 b.c =    -0.047      a.c =    -0.019      a.b =    -0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.053    TETRAGONAL P-lattice R(int) = 0.156 [  4106] Vol =    192.3
Cell:    3.867   3.868  12.856   90.05   90.02   90.01    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.052  ORTHORHOMBIC C-lattice R(int) = 0.156 [  4064] Vol =    384.6
Cell:    5.469   5.470  12.856   90.02   90.05   89.98    Volume:       384.59
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.051  ORTHORHOMBIC P-lattice R(int) = 0.154 [  4044] Vol =    192.3
Cell:    3.867   3.868  12.856   90.05   90.02   90.01    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.032    MONOCLINIC C-lattice R(int) = 0.154 [  3831] Vol =    192.3
Cell:    5.469   5.470  12.856   89.98   90.05   90.02    Volume:       384.59
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.031    MONOCLINIC C-lattice R(int) = 0.154 [  3831] Vol =    192.3
Cell:    5.469   5.470  12.856   90.02   90.05   89.98    Volume:       384.59
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.047    MONOCLINIC P-lattice R(int) = 0.152 [  3816] Vol =    192.3
Cell:    3.867   3.868  12.856   90.05   90.02   90.01    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.051    MONOCLINIC P-lattice R(int) = 0.152 [  3861] Vol =    192.3
Cell:    3.867  12.856   3.868   90.05   90.01   90.02    Volume:       192.30
Matrix:-1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.152 [  3812] Vol =    192.3
Cell:    3.868   3.867  12.856   90.02   90.05   90.01    Volume:       192.30
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.147 [  3425] Vol =    192.3
Cell:    3.867   3.868  12.856   90.05   90.02   90.01    Volume:       192.30
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2192   2203   2149   2205   3272   2936   2947   4391


N (int>3sigma) =      0   1324   1353   1423   1188   2050   1772   1782   2665


Mean intensity =    0.0   37.4   37.1   25.2   16.1   33.3   36.7   36.8   35.9


Mean int/sigma =    0.0    7.8    7.7    6.8    4.8    7.4    7.5    7.5    7.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.028 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        52    81   116    32   708   665   677   480
 N I>3s   33    54     0     0   526   433   417   279
 <I>    67.8  56.0   0.1   0.1  35.2  43.6  21.2  31.2
 <I/s>   9.2  10.0   0.2   0.2   9.2   9.5   5.8   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.155     4001
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.156     4074

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.866705   3.868390  12.855872  90.0545  90.0215  90.0115
ZERR    1.00   0.000396   0.000401   0.001726   0.0096   0.0095   0.0084
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3194709-  265476      654      626       26   24.1    709417.47    23.92    0.130    0.163
   260147-  104648      669      664       26   25.5    156886.84    10.48    0.179    0.230
   104157-   50609      597      593       26   22.8     76497.86     6.82    0.226    0.306
    50379-   27072      612      612       26   23.5     36610.37     4.12    0.290    0.358
    26950-   13698      538      538       26   20.7     19420.48     2.98    0.321    0.412
    12904-    5765      458      458       26   17.6      8407.72     1.69    0.378    0.524
     5495-    1415      520      520       26   20.0      2897.93     0.83    0.691    1.296
     1341-   -5743      374      374       26   14.4       167.07     0.09    0.979    4.650
------------------------------------------------------------------------------------------
  3194709-   -5743     4422     4385      208   21.1    144106.12     7.15    0.159    0.203
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      726      715       26            27.5    375507.84    16.07    0.132    0.167     0.037
1.67-1.26      856      845       26            32.5    155487.67     8.02    0.141    0.151     0.071
1.26-1.07      753      747       26            28.7    133600.55     7.33    0.177    0.241     0.088
1.07-0.94      660      657       26            25.3     98839.58     5.51    0.215    0.281     0.119
0.94-0.88      522      521       26            20.0     56580.04     3.46    0.238    0.323     0.181
0.87-0.81      519      516       26            19.8     51719.82     2.78    0.171    0.206     0.188
0.81-0.76      271      271       26            10.4     24160.87     1.69    0.316    0.420     0.324
0.76-0.71      115      113       26             4.3     40528.40     2.62    0.179    0.221     0.258
------------------------------------------------------------------------------------------------------
 inf-0.71     4422     4385      208            21.1    144106.12     7.15    0.159    0.203     0.079
 inf-0.80     4137     4102      162            25.3    152004.28     7.50    0.157    0.198     0.076
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      715       27       26   96.3     27.5    375507.84    84.74    0.132    0.007
1.67-1.26      845       26       26  100.0     32.5    155487.67    47.77    0.141    0.014
1.26-1.07      747       26       26  100.0     28.7    133600.55    40.96    0.177    0.021
1.07-0.94      657       26       26  100.0     25.3     98839.58    28.72    0.215    0.027
0.94-0.88      521       26       26  100.0     20.0     56580.04    16.19    0.238    0.045
0.87-0.81      516       26       26  100.0     19.8     51719.82    11.97    0.171    0.044
0.81-0.76      271       26       26  100.0     10.4     24160.87     5.96    0.316    0.124
0.76-0.71      113       38       26   68.4      4.3     40528.40     6.51    0.179    0.124
--------------------------------------------------------------------------------------------
 inf-0.71     4385      221      208   94.1     21.1    144106.12    38.17    0.159    0.023
 inf-0.80     4102      163      162   99.4     25.3    152004.28    40.37    0.157    0.018
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:10:29 2017)
ID: 2156; threads 26; handles 891; mem 412288.00 (811488.00)kB; time: 2d 22h 35m 12s

MEMORY INFO: Memory PF:981.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.5,peak PF: 507.8, WS: 226.3, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:10:29 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
      3.86872 (    0.00050 )     3.86925 (    0.00056 )    12.88557 (    0.00184 )
     89.93104 (    0.01164 )    89.70881 (    0.01107 )    89.99474 (    0.01112 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:10:30 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000023    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000027    0.000010 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033668   -0.000005    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000005    0.033600    0.000007   (  0.000006    0.000009    0.000002 )
       0.000004    0.000007    0.003044   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(6) 12.8856(18)       
      89.931(12) 89.709(11) 89.995(11)  
      V = 192.88(5) 
    unit cell:
       3.8675(2)  3.8675(2) 12.8563(17)       
      90.0       90.0       90.0        
      V = 192.29(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.069)   |    0.730 ( 0.064)   |    3.387 ( 1.198)   |
  2.51- 1.91  |         8    |    0.973 ( 0.163)   |    0.718 ( 0.064)   |    2.729 ( 0.488)   |
  1.91- 1.71  |         8    |    1.017 ( 0.219)   |    0.662 ( 0.127)   |    3.325 ( 0.650)   |
  1.71- 1.67  |         8    |    0.982 ( 0.300)   |    0.651 ( 0.151)   |    2.287 ( 1.240)   |
  1.60- 1.43  |         8    |    1.234 ( 0.298)   |    0.695 ( 0.085)   |    3.579 ( 1.442)   |
  1.43- 1.33  |         8    |    1.253 ( 0.404)   |    0.667 ( 0.130)   |    4.162 ( 1.288)   |
  1.33- 1.20  |         8    |    1.955 ( 0.576)   |    0.764 ( 0.121)   |    3.310 ( 0.468)   |
  1.20- 1.14  |         8    |    1.877 ( 0.529)   |    0.752 ( 0.197)   |    3.499 ( 1.499)   |
  1.14- 1.04  |         8    |    1.555 ( 0.457)   |    0.590 ( 0.069)   |    2.961 ( 1.664)   |
  1.04- 0.80  |        12    |    1.742 ( 0.814)   |    0.610 ( 0.122)   |    2.800 ( 1.099)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        84    |    1.366 ( 0.600)   |    0.680 ( 0.132)   |    3.185 ( 1.272)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 10 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_26.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.rpb
PROFFITPEAK info: 58 peaks in the peak location table
UB fit with 24 obs out of 27 (total:27,skipped:0) (88.89%)
   UB - matrix:
       0.092592    0.054803   -0.043827   (  0.001938    0.001839    0.000147 )
      -0.066514   -0.136909   -0.029773   (  0.002457    0.002332    0.000186 )
      -0.139317    0.106784   -0.015206   (  0.002135    0.002026    0.000162 )
   M - matrix:
       0.032407   -0.000696    0.000041   (  0.000768    0.000556    0.000120 )
      -0.000696    0.033150    0.000051   (  0.000556    0.000797    0.000115 )
       0.000041    0.000051    0.003038   (  0.000120    0.000115    0.000018 )
    unit cell:
       3.94(4)  3.90(4) 12.87(11)       
      90.3(8)  90.2(7)  88.8(8)   
      V = 198(3) 
UB fit with 24 obs out of 27 (total:27,skipped:0) (88.89%)
   UB - matrix:
       0.092592    0.054803   -0.043827   (  0.001938    0.001839    0.000147 )
      -0.066514   -0.136909   -0.029773   (  0.002457    0.002332    0.000186 )
      -0.139317    0.106784   -0.015206   (  0.002135    0.002026    0.000162 )
   M - matrix:
       0.032407   -0.000696    0.000041   (  0.000768    0.000556    0.000120 )
      -0.000696    0.033150    0.000051   (  0.000556    0.000797    0.000115 )
       0.000041    0.000051    0.003038   (  0.000120    0.000115    0.000018 )
    unit cell:
       3.94(4)  3.90(4) 12.87(11)       
      90.3(8)  90.2(7)  88.8(8)   
      V = 198(3) 
OTKP changes: 19 1 1 1 
OTKP changes: 19 1 1 1 
UB fit with 25 obs out of 27 (total:27,skipped:0) (92.59%)
   UB - matrix:
       0.093242    0.055879   -0.043864   (  0.001394    0.001329    0.000139 )
      -0.067806   -0.137667   -0.029932   (  0.001529    0.001458    0.000153 )
      -0.139257    0.106845   -0.015123   (  0.001466    0.001398    0.000147 )
   M - matrix:
       0.032684   -0.000334    0.000046   (  0.000527    0.000371    0.000084 )
      -0.000334    0.033491    0.000054   (  0.000371    0.000522    0.000081 )
       0.000046    0.000054    0.003049   (  0.000084    0.000081    0.000016 )
    unit cell:
       3.92(3)  3.88(3) 12.85(7)       
      90.3(5)  90.3(5)  89.4(6)  
      V = 195(2) 
OTKP changes: 19 1 1 1 
OTKP changes: 19 1 1 1 
   UB - matrix:
       0.093128    0.055884   -0.043896   (  0.001389    0.001321    0.000142 )
      -0.068130   -0.137655   -0.030024   (  0.001233    0.001173    0.000126 )
      -0.139234    0.106844   -0.015117   (  0.001503    0.001430    0.000153 )
   M - matrix:
       0.032701   -0.000294    0.000062   (  0.000520    0.000349    0.000079 )
      -0.000294    0.033488    0.000065   (  0.000349    0.000468    0.000075 )
       0.000062    0.000065    0.003057   (  0.000079    0.000075    0.000015 )
UB fit with 24 obs out of 27 (total:27,skipped:0) (88.89%)
    unit cell:
       3.92(3)  3.88(2) 12.83(7)       
      90.4(5)  90.4(5)  89.5(5)  
      V = 195(2) 
27 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_10"
Run 10 Omega scan: (-55.000 - -5.000,50 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
HKL list info: 372 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    102.06 ph=    -94.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.rpb
24 of 71 peaks identified as outliers and rejected
47 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
47 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10.tabbin file
47 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.76- 2.51  |         5    |    2.023 ( 0.257)   |    0.769 ( 0.117)   |    1.809 ( 0.925)   |
  2.51- 2.30  |         5    |    1.966 ( 0.655)   |    0.770 ( 0.094)   |    2.943 ( 0.399)   |
  2.08- 1.87  |         5    |    2.386 ( 0.510)   |    0.793 ( 0.066)   |    3.332 ( 0.337)   |
  1.87- 1.68  |         5    |    2.427 ( 0.556)   |    0.774 ( 0.066)   |    3.233 ( 0.618)   |
  1.68- 1.60  |         5    |    2.170 ( 0.479)   |    0.775 ( 0.146)   |    2.699 ( 0.870)   |
  1.60- 1.43  |         5    |    2.559 ( 0.674)   |    0.734 ( 0.097)   |    2.550 ( 1.015)   |
  1.37- 1.24  |         5    |    2.125 ( 0.742)   |    0.698 ( 0.123)   |    1.737 ( 1.260)   |
  1.20- 1.14  |         5    |    2.674 ( 0.932)   |    0.813 ( 0.068)   |    2.439 ( 0.610)   |
  1.10- 1.04  |         5    |    1.636 ( 0.208)   |    0.740 ( 0.105)   |    1.142 ( 1.022)   |
  1.00- 0.92  |         2    |    2.128 ( 0.644)   |    0.816 ( 0.251)   |    2.084 ( 1.222)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.76- 0.92  |        47    |    2.215 ( 0.670)   |    0.765 ( 0.117)   |    2.417 ( 1.095)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
UB fit with 47 obs out of 47 (total:47,skipped:0) (100.00%)
   UB - matrix:
       0.095128    0.058147   -0.043911   (  0.000305    0.000196    0.000048 )
      -0.067851   -0.137571   -0.029882   (  0.000305    0.000196    0.000048 )
      -0.140217    0.106252   -0.015103   (  0.000359    0.000230    0.000056 )
   M - matrix:
       0.033314   -0.000033   -0.000032   (  0.000123    0.000071    0.000020 )
      -0.000033    0.033596   -0.000047   (  0.000071    0.000076    0.000014 )
      -0.000032   -0.000047    0.003049   (  0.000020    0.000014    0.000005 )
    unit cell:
       3.886(6)  3.870(5) 12.845(15)       
      89.73(10) 89.82(11) 89.94(11)  
      V = 193.2(4) 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
OTKP changes: 47 1 1 1 
   No constraint
   UB - matrix:
       0.095006    0.057960   -0.043906   (  0.000306    0.000197    0.000048 )
      -0.067862   -0.137510   -0.029891   (  0.000300    0.000192    0.000047 )
      -0.140500    0.105950   -0.015118   (  0.000350    0.000225    0.000055 )
   M - matrix:
       0.033372   -0.000048   -0.000019   (  0.000121    0.000070    0.000019 )
      -0.000048    0.033494   -0.000036   (  0.000070    0.000075    0.000014 )
      -0.000019   -0.000036    0.003050   (  0.000019    0.000014    0.000005 )
   Constraint
   UB - matrix:
       0.095006    0.057960   -0.043906   (  0.000306    0.000197    0.000048 )
      -0.067862   -0.137510   -0.029891   (  0.000300    0.000192    0.000047 )
      -0.140500    0.105950   -0.015118   (  0.000350    0.000225    0.000055 )
   M - matrix:
       0.033537    0.000000    0.000000   (  0.000019    0.000000    0.000000 )
       0.000000    0.033537    0.000000   (  0.000000    0.000019    0.000000 )
       0.000000    0.000000    0.003043   (  0.000000    0.000000    0.000004 )
UB fit with 47 obs out of 47 (total:47,skipped:0) (100.00%)
    unit cell:
       3.883(6)  3.876(5) 12.844(15)       
      89.80(10) 89.89(11) 89.92(11)  
      V = 193.3(4) 
    unit cell:
       3.8758(11)  3.8758(11) 12.867(8)       
      90.0        90.0        90.0      
      V = 193.28(14) 

*** 3D peak analysis started - run 10 (2nd cycle) ***
Run 10 Omega scan: (-55.000 - -5.000,50 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
HKL list info: 367 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    102.06 ph=    -94.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.rpb
22 of 71 peaks identified as outliers and rejected
49 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
49 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10.tabbin file
49 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.77- 2.51  |         5    |    1.994 ( 0.337)   |    0.815 ( 0.092)   |    2.131 ( 0.951)   |
  2.51- 2.30  |         5    |    1.958 ( 0.574)   |    0.727 ( 0.094)   |    3.033 ( 0.404)   |
  2.08- 1.87  |         5    |    2.386 ( 0.504)   |    0.793 ( 0.067)   |    3.337 ( 0.340)   |
  1.87- 1.68  |         5    |    2.169 ( 0.638)   |    0.813 ( 0.074)   |    3.496 ( 0.612)   |
  1.68- 1.61  |         5    |    2.444 ( 0.759)   |    0.732 ( 0.154)   |    2.602 ( 0.600)   |
  1.60- 1.44  |         5    |    2.577 ( 0.313)   |    0.773 ( 0.127)   |    2.883 ( 1.183)   |
  1.44- 1.34  |         5    |    1.745 ( 0.388)   |    0.701 ( 0.069)   |    1.379 ( 0.836)   |
  1.34- 1.15  |         5    |    2.036 ( 1.026)   |    0.722 ( 0.146)   |    1.779 ( 0.721)   |
  1.14- 1.06  |         5    |    2.211 ( 0.840)   |    0.750 ( 0.050)   |    2.186 ( 0.960)   |
  1.04- 0.91  |         4    |    1.603 ( 0.286)   |    0.686 ( 0.087)   |    0.841 ( 0.074)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  2.77- 0.91  |        49    |    2.123 ( 0.681)   |    0.752 ( 0.110)   |    2.398 ( 1.093)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.9  |       143    |    1.406 ( 0.524)   |    0.821 ( 0.089)   |    3.380 ( 0.876)   |
 12.9-18.2  |       143    |    1.642 ( 0.686)   |    0.824 ( 0.097)   |    3.264 ( 1.023)   |
 18.2-22.7  |       143    |    1.579 ( 0.702)   |    0.789 ( 0.111)   |    3.125 ( 0.997)   |
 22.7-25.6  |       143    |    1.570 ( 0.645)   |    0.747 ( 0.115)   |    3.007 ( 1.044)   |
 25.7-28.3  |       143    |    1.597 ( 0.644)   |    0.712 ( 0.097)   |    2.950 ( 1.042)   |
 28.3-31.6  |       143    |    1.717 ( 0.674)   |    0.697 ( 0.114)   |    2.831 ( 1.019)   |
 31.6-34.4  |       143    |    1.514 ( 0.684)   |    0.668 ( 0.118)   |    2.909 ( 1.087)   |
 34.4-37.4  |       143    |    1.618 ( 0.628)   |    0.666 ( 0.124)   |    2.828 ( 1.152)   |
 37.4-41.5  |       143    |    1.656 ( 0.683)   |    0.632 ( 0.119)   |    2.767 ( 1.209)   |
 41.5-49.7  |       146    |    1.522 ( 0.615)   |    0.581 ( 0.107)   |    2.525 ( 1.060)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1433    |    1.582 ( 0.655)   |    0.713 ( 0.134)   |    2.958 ( 1.081)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0017 b=0.94
 e2 dimension: a=-0.0113 b=1.36
 e3 dimension: a=-0.0051 b=1.22

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3654 lp-corr:      2920
Maximum peak integral for reflections I/sig<=    100 - raw:    200880 lp-corr:     53403
Maximum peak integral for reflections I/sig<=  10000 - raw:    200880 lp-corr:     53403
PROFFITPEAK - Finished at Mon May 08 21:10:41 2017
PROFFITMAIN - Started at Mon May 08 21:10:41 2017
OTKP changes: 1425 2 9 7 
OTKP changes: 1425 2 9 7 
OTKP changes: 1425 2 9 7 
   No constraint
   UB - matrix:
       0.095032    0.057528   -0.043839   (  0.000022    0.000022    0.000008 )
      -0.067699   -0.138489   -0.029773   (  0.000023    0.000023    0.000009 )
      -0.141421    0.105048   -0.015235   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033614   -0.000013    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000013    0.033524    0.000001   (  0.000006    0.000008    0.000002 )
       0.000004    0.000001    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095032    0.057528   -0.043839   (  0.000022    0.000022    0.000008 )
      -0.067699   -0.138489   -0.029773   (  0.000023    0.000023    0.000009 )
      -0.141421    0.105048   -0.015235   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033578    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033578    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000000 )
UB fit with 1426 obs out of 1433 (total:1433,skipped:0) (99.51%)
    unit cell:
       3.8687(5)  3.8739(5) 12.8636(17)       
      90.005(11) 90.023(10) 89.977(10)  
      V = 192.79(4) 
    unit cell:
       3.87103(13)  3.87103(13) 12.8657(10)       
      90.0         90.0         90.0        
      V = 192.790(18) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed

*** 3D integration started - run 10 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    102.06 ph=    -94.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
UB fit with 48 obs out of 49 (total:49,skipped:0) (97.96%)
   UB - matrix:
       0.095251    0.058245   -0.043920   (  0.000308    0.000205    0.000046 )
      -0.067843   -0.137555   -0.029862   (  0.000304    0.000203    0.000045 )
      -0.140432    0.106070   -0.015064   (  0.000350    0.000233    0.000052 )
   M - matrix:
       0.033397   -0.000016   -0.000042   (  0.000122    0.000071    0.000019 )
      -0.000016    0.033565   -0.000048   (  0.000071    0.000078    0.000014 )
      -0.000042   -0.000048    0.003048   (  0.000019    0.000014    0.000005 )
    unit cell:
       3.881(6)  3.872(5) 12.849(15)       
      89.73(10) 89.76(11) 89.97(11)  
      V = 193.1(4) 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
   No constraint
   UB - matrix:
       0.095133    0.058130   -0.043886   (  0.000304    0.000194    0.000046 )
      -0.067729   -0.137340   -0.029848   (  0.000298    0.000190    0.000045 )
      -0.140356    0.105941   -0.015062   (  0.000341    0.000217    0.000051 )
   M - matrix:
       0.033337   -0.000038   -0.000039   (  0.000119    0.000069    0.000019 )
      -0.000038    0.033465   -0.000047   (  0.000069    0.000073    0.000014 )
      -0.000039   -0.000047    0.003044   (  0.000019    0.000014    0.000005 )
   Constraint
   UB - matrix:
       0.095133    0.058130   -0.043886   (  0.000304    0.000194    0.000046 )
      -0.067729   -0.137340   -0.029848   (  0.000298    0.000190    0.000045 )
      -0.140356    0.105941   -0.015062   (  0.000341    0.000217    0.000051 )
   M - matrix:
       0.033500    0.000000    0.000000   (  0.000021    0.000000    0.000000 )
       0.000000    0.033500    0.000000   (  0.000000    0.000021    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000004 )
UB fit with 49 obs out of 49 (total:49,skipped:0) (100.00%)
    unit cell:
       3.885(5)  3.877(5) 12.857(15)       
      89.73(10) 89.78(10) 89.93(11)  
      V = 193.7(4) 
    unit cell:
       3.8783(12)  3.8783(12) 12.875(8)       
      90.0        90.0        90.0      
      V = 193.66(15) 
Run 10 Omega scan: (-55.000 - -5.000,50 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
HKL list info: 414 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 10) *******
   No constraint
   UB - matrix:
       0.095133    0.058130   -0.043886   (  0.000304    0.000194    0.000046 )
      -0.067729   -0.137340   -0.029848   (  0.000298    0.000190    0.000045 )
      -0.140356    0.105941   -0.015062   (  0.000341    0.000217    0.000051 )
   M - matrix:
       0.033337   -0.000038   -0.000039   (  0.000119    0.000069    0.000019 )
      -0.000038    0.033465   -0.000047   (  0.000069    0.000073    0.000014 )
      -0.000039   -0.000047    0.003044   (  0.000019    0.000014    0.000005 )
   Constraint
   UB - matrix:
       0.095133    0.058130   -0.043886   (  0.000304    0.000194    0.000046 )
      -0.067729   -0.137340   -0.029848   (  0.000298    0.000190    0.000045 )
      -0.140356    0.105941   -0.015062   (  0.000341    0.000217    0.000051 )
   M - matrix:
       0.033500    0.000000    0.000000   (  0.000021    0.000000    0.000000 )
       0.000000    0.033500    0.000000   (  0.000000    0.000021    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000004 )
UB fit with 49 obs out of 49 (total:49,skipped:0) (100.00%)
    unit cell:
       3.885(5)  3.877(5) 12.857(15)       
      89.73(10) 89.78(10) 89.93(11)  
      V = 193.7(4) 
    unit cell:
       3.8783(12)  3.8783(12) 12.875(8)       
      90.0        90.0        90.0      
      V = 193.66(15) 
*** End best per run unit cell (run 10) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    102.06 ph=    -94.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.183425    0.000069    0.000035   (  0.000018    0.000018    0.000007 )
      -0.000014    0.183339    0.000038   (  0.000019    0.000019    0.000007 )
      -0.000048    0.000036    0.055176   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033645    0.000010    0.000004   (  0.000007    0.000005    0.000002 )
       0.000010    0.033613    0.000009   (  0.000005    0.000007    0.000002 )
       0.000004    0.000009    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.183425    0.000069    0.000035   (  0.000018    0.000018    0.000007 )
      -0.000014    0.183339    0.000038   (  0.000019    0.000019    0.000007 )
      -0.000048    0.000036    0.055176   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033634    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033634    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 1426 obs out of 1433 (total:1433,skipped:0) (99.51%)
    unit cell:
       3.8670(4)  3.8688(4) 12.8551(17)       
      90.051(10) 90.021(9)  90.017(8)   
      V = 192.32(4) 
    unit cell:
       3.8677(2)  3.8677(2) 12.8567(17)       
      90.0       90.0       90.0        
      V = 192.32(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.rrpprof
4552 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:10:45 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - -5.000,50 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      299     813    1186    1468    1671    2254    3066    3853    4335    4523    4551
Percent      6.6    17.9    26.1    32.3    36.7    49.5    67.4    84.7    95.3    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4548     99.91 (completely separated)
 10- 20            4      0.09
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4552    100.00%
Overall                   0.09% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    411756           455        986049.81          69.32     100.00
    410160-    181148           455        271020.53          34.54     100.00
    179367-    104562           455        136479.48          22.30     100.00
    104541-     61215           455         80369.54          15.33     100.00
     61208-     36230           455         47056.16          10.30     100.00
     36196-     20377           455         27718.73           6.88      95.16
     20371-     10427           455         15019.18           4.07      58.46
     10405-      5179           455          7553.19           2.24      21.32
      5176-      1311           455          3226.02           0.98       2.64
      1309-    -23949           456         -1587.55          -0.29       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4551        157255.60          16.56      67.74
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           455        490129.89          44.49       86.59
      1.87-      1.60           455        227199.31          26.33       82.20
      1.60-      1.34           455        235347.87          22.80       85.93
      1.34-      1.22           455        107801.04          14.48       69.01
      1.20-      1.10           455        177686.28          20.37       81.76
      1.10-      1.02           455        115308.75          13.78       82.42
      1.02-      0.93           455         68263.99           7.76       57.14
      0.93-      0.87           455         54407.42           6.42       49.23
      0.87-      0.82           455         63146.21           5.73       48.13
      0.82-      0.71           456         33537.14           3.50       35.09
------------------------------------------------------------------------------------
      6.42-      0.71          4551        157255.60          16.56       67.74
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:10:45 2017
Sorting 4551 observations
123 unique observations with >     7.00 F2/sig(F2)
4551 observations in 10 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      48     840
Total number of frames 840
Maximum number of 123 frame scales suggested for reliable scaling
Glued frame scales: 7 frame = 1 scale
4551 observations in 10 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       7     120
   10       0       6     127
Total number of frames 127
Number of detector regions 16
Observations within the detector region: min=131 (region #14), max=451 (region #4), average=284.4
2438 observations >     7.00 F2/sig(F2)
2438 observations in 10 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       6     119
   10       0       6     126
Total number of frames 126
Observations within the detector region: min=70 (region #14), max=243 (region #9), average=152.4
Removing 'redundancy=1' reflections
Average redundancy: 16.8 (Out of 2438 removed 8 = 2430, unique = 145)
2430 observations in 10 runs
Run #  start #  end #  total #
    1       0      15      16
    2       0      14      31
    3       0      15      47
    4       0       9      57
    5       0       9      67
    6       0      14      82
    7       0      14      97
    8       0      14     112
    9       0       6     119
   10       0       6     126
Total number of frames 126
Observations within the detector region: min=70 (region #14), max=242 (region #5), average=151.9
145 unique data precomputed (should be 145)
145 unique data with 2430 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 16.8 (Out of 2430 removed 0 = 2430, unique = 145)
145 unique data precomputed (should be 145)
145 unique data with 2430 observations
RMS deviation of equivalent data = 0.45666
Rint = 0.24746
10 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.22608,  wR=   0.43270
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.25594,  wR=   0.43306,  Acormin=0.603,  Acormax=1.449, Acor_av=0.900
 F test:    Probability=0.000, F=     0.779
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25555,  wR=   0.43180,  Acormin=0.554,  Acormax=1.493, Acor_av=0.897
 F test:    Probability=0.000, F=     0.780
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.24103,  wR=   0.40887,  Acormin=0.301,  Acormax=2.155, Acor_av=0.757
 F test:    Probability=0.000, F=     0.874
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23924,  wR=   0.40548,  Acormin=0.222,  Acormax=2.166, Acor_av=0.750
 F test:    Probability=0.000, F=     0.886
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.26308,  wR=   0.42273,  Acormin=0.160,  Acormax=2.083, Acor_av=0.638
 F test:    Probability=0.000, F=     0.731
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.22957,  wR=   0.38466,  Acormin=0.195,  Acormax=2.928, Acor_av=0.689
 F test:    Probability=0.000, F=     0.958
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.22736,  wR=   0.38246,  Acormin=0.178,  Acormax=2.918, Acor_av=0.687
 F test:    Probability=0.000, F=     0.976
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.24876,  wR=   0.39499,  Acormin=0.110,  Acormax=2.398, Acor_av=0.609
 F test:    Probability=0.000, F=     0.813
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.37188,  wR=   0.50232,  Acormin=-0.155,  Acormax=2.197, Acor_av=0.294
 F test:    Probability=0.000, F=     0.362
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.24627,  wR=   0.37400,  Acormin=-0.020,  Acormax=2.765, Acor_av=0.592
 F test:    Probability=0.000, F=     0.826
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.27642,  wR=   0.39325,  Acormin=-0.163,  Acormax=2.267, Acor_av=0.496
 F test:    Probability=0.000, F=     0.655
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.19003,  wR=   0.32332,  Acormin=0.018,  Acormax=0.244, Acor_av=0.072
 F test:    Probability=1.000, F=     1.382
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.18719,  wR=   0.31965,  Acormin=0.016,  Acormax=0.238, Acor_av=0.073
 F test:    Probability=1.000, F=     1.417
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.18007,  wR=   0.31251,  Acormin=0.016,  Acormax=0.250, Acor_av=0.074
 F test:    Probability=1.000, F=     1.521

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.26578
There are 126 active scales (one needs to be fixed)
Refinement control: frame scale #39 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00406
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 154 pars with 11935 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.45666
Using Levenberg-Marquardt:    0.00010
New wR=   0.27266
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.24746 with corrections    0.18602
Rint for all data:        0.26578 with corrections    0.20328
10 observations identified as outliers and rejected
Cycle 2
wR=   0.23076
Using Levenberg-Marquardt:    0.00001
New wR=   0.21634
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.22660 with corrections    0.16073
Rint for all data:        0.26578 with corrections    0.19162
3 observations identified as outliers and rejected
Cycle 3
wR=   0.21190
Using Levenberg-Marquardt:    0.00000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.20700
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.22532 with corrections    0.15244
Rint for all data:        0.26578 with corrections    0.18475
3 observations identified as outliers and rejected
Cycle 4
wR=   0.20213
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.93451
Using Levenberg-Marquardt:    0.10000
New wR=   0.19753
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.22326 with corrections    0.14514
Rint for all data:        0.26578 with corrections    0.17996
1 observations identified as outliers and rejected
Cycle 5
wR=   0.19544
Using Levenberg-Marquardt:    0.01000
New wR=   0.19897
Using Levenberg-Marquardt:    0.10000
New wR=   0.19713
Using Levenberg-Marquardt:    1.00000
New wR=   0.19593
Using Levenberg-Marquardt:   10.00000
New wR=   0.19550
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.22196 with corrections    0.14426
Rint for all data:        0.26578 with corrections    0.17990
Final wR=   0.19550
Final frame scales: Min=  0.6706 Max=  1.8464
Final detector scales: Min=  0.8980 Max=  1.0000
Final absorption correction factors: Amin=  0.4058 Amax=  1.7576
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-20156.2012 max=3727725.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=326.6459 max=28558.5059

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/10 frame:2/111
4551 reflections read from tmp file
990 reflections are rejected (980 as outliers, 10 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     13     12     17     15     15      6      7     11    179

Initial Chi^2=   2.28180
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.97465
Current error model SIG(F2)^2 = 279.47*I_RAW +  54.95*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98959
Current error model SIG(F2)^2 = 255.84*I_RAW +  73.46*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99803
Current error model SIG(F2)^2 = 249.51*I_RAW +  77.40*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99960
Current error model SIG(F2)^2 = 248.24*I_RAW +  78.26*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99992
Current error model SIG(F2)^2 = 247.98*I_RAW +  78.44*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 = 247.98*I_RAW +  78.44*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3727725-    375333           455        853251.42          28.78     100.00
    373943-    165768           455        248249.14          14.74     100.00
    165719-     96493           455        122777.88           9.77     100.00
     96282-     55885           455         75897.65           7.34      99.56
     55854-     33426           455         43402.38           5.06      95.16
     33285-     19934           455         26155.17           3.97      70.77
     19886-     10233           455         14777.46           2.81      35.16
     10223-      5005           455          7329.17           1.82       5.27
      4996-      1229           455          3102.80           1.08       0.66
      1217-    -20156           456         -1614.51          -0.35       0.00
------------------------------------------------------------------------------------
   3727725-    -20156          4551        139301.89           7.50      60.65
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           455        426529.33          18.96       83.96
      1.87-      1.60           455        221481.52          11.47       75.38
      1.60-      1.34           455        205490.56          10.12       78.68
      1.34-      1.22           455         95195.71           6.59       62.86
      1.20-      1.10           455        155020.45           9.08       76.92
      1.10-      1.02           455        100158.74           6.45       71.65
      1.02-      0.93           455         60699.05           3.90       49.01
      0.93-      0.87           455         47270.73           3.30       43.74
      0.87-      0.82           455         52022.84           3.05       37.36
      0.82-      0.71           456         29391.49           2.08       26.97
------------------------------------------------------------------------------------
      6.42-      0.71          4551        139301.89           7.50       60.65
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           455        426529.33          18.96       83.96
      6.42-      1.60           910        324005.43          15.22       79.67
      6.42-      1.34          1365        284500.47          13.52       79.34
      6.42-      1.22          1820        237174.28          11.79       75.22
      6.42-      1.10          2275        220743.51          11.24       75.56
      6.42-      1.02          2730        200646.05          10.45       74.91
      6.42-      0.93          3185        180653.62           9.51       71.21
      6.42-      0.87          3640        163980.76           8.73       67.77
      6.42-      0.82          4095        151540.99           8.10       64.40
      6.42-      0.71          4551        139301.89           7.50       60.65
------------------------------------------------------------------------------------
      6.42-      0.71          4551        139301.89           7.50       60.65
 
Scale applied to data: s=0.268 (maximum obs:3727725.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.180; Rsigma      0.076:  data 4551  -> merged 285
With outlier rejection...
Rint      0.159; Rsigma      0.076:  data 4521  -> merged 285
Rejected total: 30, method kkm 13, method Blessing 17

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713765, 6.428334


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    1.87       20       21    25.30    95.24      506
   1.85 -    1.44       21       21    30.76   100.00      646
   1.44 -    1.24       21       21    24.52   100.00      515
   1.23 -    1.14       21       21    23.24   100.00      488
   1.12 -    1.04       21       21    20.81   100.00      437
   1.04 -    0.96       21       21    17.05   100.00      358
   0.96 -    0.92       21       21    14.81   100.00      311
   0.92 -    0.88       21       21    15.00   100.00      315
   0.88 -    0.85       21       21    13.71   100.00      288
   0.84 -    0.80       29       29    12.86   100.00      373
 ---------------------------------------------------------------
  12.86 -    0.80      217      218    19.53    99.54     4237
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:10:46 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.866974   3.868799  12.855143  90.0508  90.0214  90.0172 

    4521 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.46


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2259   2272   2217   2270   3374   3023   3032   4521


N (int>3sigma) =      0   1368   1392   1458   1218   2109   1822   1831   2737


Mean intensity =    0.0   39.3   38.6   26.0   16.9   34.7   38.0   38.1   37.3


Mean int/sigma =    0.0    7.8    7.7    6.8    4.8    7.4    7.5    7.5    7.5

Lattice type: P chosen          Volume:       192.32

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    1.0000  0.0000  0.0000    0.0000  1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.867    3.869   12.855   90.05   90.02   90.02 

Niggli form:     a.a =    14.953      b.b =    14.968      c.c =   165.255
                 b.c =    -0.044      a.c =    -0.019      a.b =    -0.004 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.050    TETRAGONAL P-lattice R(int) = 0.159 [  4236] Vol =    192.3
Cell:    3.867   3.869  12.855   90.05   90.02   90.02    Volume:       192.32
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.050  ORTHORHOMBIC C-lattice R(int) = 0.159 [  4194] Vol =    384.6
Cell:    5.469   5.471  12.855   90.02   90.05   89.97    Volume:       384.64
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.048  ORTHORHOMBIC P-lattice R(int) = 0.158 [  4174] Vol =    192.3
Cell:    3.867   3.869  12.855   90.05   90.02   90.02    Volume:       192.32
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.031    MONOCLINIC C-lattice R(int) = 0.157 [  3961] Vol =    192.3
Cell:    5.469   5.471  12.855   89.98   90.05   90.03    Volume:       384.64
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.157 [  3961] Vol =    192.3
Cell:    5.469   5.471  12.855   90.02   90.05   89.97    Volume:       384.64
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.044    MONOCLINIC P-lattice R(int) = 0.155 [  3946] Vol =    192.3
Cell:    3.867   3.869  12.855   90.05   90.02   90.02    Volume:       192.32
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.048    MONOCLINIC P-lattice R(int) = 0.156 [  3991] Vol =    192.3
Cell:    3.867  12.855   3.869   90.05   90.02   90.02    Volume:       192.32
Matrix:-1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.155 [  3942] Vol =    192.3
Cell:    3.869   3.867  12.855   90.02   90.05   90.02    Volume:       192.32
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.150 [  3555] Vol =    192.3
Cell:    3.867   3.869  12.855   90.05   90.02   90.02    Volume:       192.32
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2259   2272   2217   2270   3374   3023   3032   4521


N (int>3sigma) =      0   1368   1392   1458   1218   2109   1822   1831   2737


Mean intensity =    0.0   39.3   38.6   26.0   16.9   34.7   38.0   38.1   37.3


Mean int/sigma =    0.0    7.8    7.7    6.8    4.8    7.4    7.5    7.5    7.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.024 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        52    81   118    32   730   693   705   486
 N I>3s   33    54     0     0   541   450   433   283
 <I>    70.8  58.5   0.2   0.1  36.0  44.5  22.2  32.9
 <I/s>   9.3  10.1   0.2   0.2   9.2   9.4   5.8   6.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.159     4129
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.160     4202

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.866974   3.868799  12.855143  90.0508  90.0214  90.0172
ZERR    1.00   0.000388   0.000397   0.001740   0.0096   0.0095   0.0082
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3044557-  272950      622      604       28   21.6    711112.55    25.55    0.133    0.156
   269062-  107708      543      540       28   19.3    178434.69    11.99    0.176    0.214
   106684-   70824      532      526       28   18.8     93867.74     8.14    0.191    0.244
    67565-   40669      414      412       28   14.7     52001.69     5.95    0.213    0.265
    40394-   25954      475      475       28   17.0     32548.74     4.17    0.309    0.363
    25905-   15181      430      430       28   15.4     20821.58     3.21    0.316    0.367
    15078-    8161      368      368       28   13.1     11471.12     2.33    0.315    0.431
     7871-    4030      399      399       28   14.3      5794.33     1.51    0.428    0.583
     3359-    1042      415      415       28   14.8      2032.62     0.58    0.815    1.655
      993-   -6449      353      352       33   10.7         3.69     0.05    0.976    3.822
------------------------------------------------------------------------------------------
  3044557-   -6449     4551     4521      285   15.9    139008.61     7.46    0.159    0.197
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      744      738       28            26.4    363771.57    16.75    0.135    0.161     0.036
1.67-1.28      782      775       28            27.7    165637.27     8.84    0.140    0.148     0.066
1.27-1.12      667      662       28            23.6    135727.72     8.00    0.173    0.222     0.083
1.10-1.02      582      579       28            20.7     97780.82     6.43    0.198    0.252     0.112
1.01-0.93      418      417       28            14.9     64825.67     4.04    0.252    0.289     0.147
0.93-0.88      421      420       28            15.0     42516.24     3.17    0.239    0.328     0.204
0.88-0.84      378      377       28            13.5     63449.82     3.48    0.147    0.154     0.155
0.84-0.78      327      326       28            11.6     30209.30     2.04    0.258    0.337     0.263
0.78-0.76      137      133       29             4.6     27464.70     2.14    0.258    0.268     0.301
0.76-0.71       95       94       32             2.9     30298.15     2.28    0.209    0.241     0.275
------------------------------------------------------------------------------------------------------
 inf-0.71     4551     4521      285            15.9    139008.61     7.46    0.159    0.197     0.076
 inf-0.80     4261     4237      217            19.5    146532.96     7.81    0.158    0.193     0.073
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      738       29       28   96.6     26.4    363771.57    86.41    0.135    0.007
1.67-1.28      775       28       28  100.0     27.7    165637.27    43.67    0.140    0.013
1.27-1.12      662       28       28  100.0     23.6    135727.72    36.77    0.173    0.019
1.10-1.02      579       28       28  100.0     20.7     97780.82    27.77    0.198    0.027
1.01-0.93      417       28       28  100.0     14.9     64825.67    15.35    0.252    0.036
0.93-0.88      420       28       28  100.0     15.0     42516.24    12.07    0.239    0.057
0.88-0.84      377       28       28  100.0     13.5     63449.82    12.08    0.147    0.039
0.84-0.78      326       28       28  100.0     11.6     30209.30     7.04    0.258    0.088
0.78-0.76      133       29       29  100.0      4.6     27464.70     4.68    0.258    0.148
0.76-0.71       94       52       32   61.5      2.9     30298.15     4.35    0.209    0.155
--------------------------------------------------------------------------------------------
 inf-0.71     4521      306      285   93.1     15.9    139008.61    34.81    0.159    0.027
 inf-0.80     4237      218      217   99.5     19.5    146532.96    36.82    0.158    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095142    0.057628   -0.043847   (  0.000018    0.000018    0.000007 )
      -0.067656   -0.138771   -0.029820   (  0.000019    0.000019    0.000007 )
      -0.141476    0.105046   -0.015253   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033645    0.000010    0.000004   (  0.000007    0.000005    0.000002 )
       0.000010    0.033613    0.000009   (  0.000005    0.000007    0.000002 )
       0.000004    0.000009    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095142    0.057628   -0.043847   (  0.000018    0.000018    0.000007 )
      -0.067656   -0.138771   -0.029820   (  0.000019    0.000019    0.000007 )
      -0.141476    0.105046   -0.015253   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033634    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033634    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8670(4)  3.8688(4) 12.8551(17)       
      90.051(10) 90.021(9)  90.017(8)   
      V = 192.32(4) 
    unit cell:
       3.8677(2)  3.8677(2) 12.8567(17)       
      90.0       90.0       90.0        
      V = 192.32(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - -5.000,50 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      598    1626    2372    2936    3342    4508    6132    7706    8670    9046    9102
Percent      6.6    17.9    26.1    32.3    36.7    49.5    67.4    84.7    95.3    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4548     99.91 (completely separated)
 10- 20            4      0.09
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4552    100.00%
Overall                   0.09% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    411756           455        986049.81          69.32     100.00
    410160-    181148           455        271020.53          34.54     100.00
    179367-    104562           455        136479.48          22.30     100.00
    104541-     61215           455         80369.54          15.33     100.00
     61208-     36230           455         47056.16          10.30     100.00
     36196-     20377           455         27718.73           6.88      95.16
     20371-     10427           455         15019.18           4.07      58.46
     10405-      5179           455          7553.19           2.24      21.32
      5176-      1311           455          3226.02           0.98       2.64
      1309-    -23949           456         -1587.55          -0.29       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4551        157255.60          16.56      67.74
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           455        490129.89          44.49       86.59
      1.87-      1.60           455        227199.31          26.33       82.20
      1.60-      1.34           455        235347.87          22.80       85.93
      1.34-      1.22           455        107801.04          14.48       69.01
      1.20-      1.10           455        177686.28          20.37       81.76
      1.10-      1.02           455        115308.75          13.78       82.42
      1.02-      0.93           455         68263.99           7.76       57.14
      0.93-      0.87           455         54407.42           6.42       49.23
      0.87-      0.82           455         63146.21           5.73       48.13
      0.82-      0.71           456         33537.14           3.50       35.09
------------------------------------------------------------------------------------
      6.42-      0.71          4551        157255.60          16.56       67.74
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:10:47 2017
Sorting 4551 observations
91 unique observations with >     7.00 F2/sig(F2)
4551 observations in 10 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      48     840
Total number of frames 840
Maximum number of 91 frame scales suggested for reliable scaling
Glued frame scales: 10 frame = 1 scale
4551 observations in 10 runs
Run #  start #  end #  total #
    1       0      10      11
    2       0      10      22
    3       0      11      34
    4       0       6      41
    5       0       6      48
    6       0      10      59
    7       0      10      70
    8       0       9      80
    9       0       4      85
   10       0       4      90
Total number of frames 90
Number of detector regions 16
Observations within the detector region: min=131 (region #14), max=451 (region #4), average=284.4
2438 observations >     7.00 F2/sig(F2)
2438 observations in 10 runs
Run #  start #  end #  total #
    1       0      10      11
    2       0      10      22
    3       0      11      34
    4       0       6      41
    5       0       6      48
    6       0      10      59
    7       0      10      70
    8       0       9      80
    9       0       4      85
   10       0       4      90
Total number of frames 90
Observations within the detector region: min=70 (region #14), max=243 (region #9), average=152.4
Removing 'redundancy=1' reflections
Average redundancy: 22.3 (Out of 2438 removed 6 = 2432, unique = 109)
2432 observations in 10 runs
Run #  start #  end #  total #
    1       0      10      11
    2       0      10      22
    3       0      11      34
    4       0       6      41
    5       0       6      48
    6       0      10      59
    7       0      10      70
    8       0       9      80
    9       0       4      85
   10       0       4      90
Total number of frames 90
Observations within the detector region: min=70 (region #14), max=242 (region #5), average=152.0
109 unique data precomputed (should be 109)
109 unique data with 2432 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 22.3 (Out of 2432 removed 0 = 2432, unique = 109)
109 unique data precomputed (should be 109)
109 unique data with 2432 observations
RMS deviation of equivalent data = 0.46164
Rint = 0.24808
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.22558,  wR=   0.42839
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.25377,  wR=   0.42855,  Acormin=0.614,  Acormax=1.437, Acor_av=0.905
 F test:    Probability=0.000, F=     0.788
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25343,  wR=   0.42727,  Acormin=0.565,  Acormax=1.482, Acor_av=0.901
 F test:    Probability=0.000, F=     0.790
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.23985,  wR=   0.40470,  Acormin=0.316,  Acormax=2.128, Acor_av=0.765
 F test:    Probability=0.000, F=     0.879
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23777,  wR=   0.40138,  Acormin=0.232,  Acormax=2.141, Acor_av=0.756
 F test:    Probability=0.000, F=     0.894
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.26111,  wR=   0.41947,  Acormin=0.184,  Acormax=2.072, Acor_av=0.645
 F test:    Probability=0.000, F=     0.739
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.22708,  wR=   0.38018,  Acormin=0.211,  Acormax=2.894, Acor_av=0.699
 F test:    Probability=0.000, F=     0.975
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.22493,  wR=   0.37777,  Acormin=0.183,  Acormax=2.885, Acor_av=0.695
 F test:    Probability=0.000, F=     0.993
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.24591,  wR=   0.39085,  Acormin=0.118,  Acormax=2.364, Acor_av=0.618
 F test:    Probability=0.000, F=     0.828
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.36866,  wR=   0.49860,  Acormin=-0.156,  Acormax=2.171, Acor_av=0.296
 F test:    Probability=0.000, F=     0.367
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.24375,  wR=   0.36860,  Acormin=-0.022,  Acormax=2.741, Acor_av=0.597
 F test:    Probability=0.000, F=     0.840
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.27455,  wR=   0.38831,  Acormin=-0.166,  Acormax=2.251, Acor_av=0.498
 F test:    Probability=0.000, F=     0.661
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.18922,  wR=   0.31897,  Acormin=0.019,  Acormax=0.241, Acor_av=0.073
 F test:    Probability=1.000, F=     1.388
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.18619,  wR=   0.31530,  Acormin=0.017,  Acormax=0.235, Acor_av=0.074
 F test:    Probability=1.000, F=     1.427
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.17931,  wR=   0.30829,  Acormin=0.017,  Acormax=0.242, Acor_av=0.075
 F test:    Probability=1.000, F=     1.528

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.26665
There are 90 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00406
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 118 pars with 7021 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.46164
Using Levenberg-Marquardt:    0.00010
New wR=   0.29267
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.24808 with corrections    0.20766
Rint for all data:        0.26665 with corrections    0.22442
8 observations identified as outliers and rejected
Cycle 2
wR=   0.25643
Using Levenberg-Marquardt:    0.00001
New wR=   0.24286
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.22898 with corrections    0.18213
Rint for all data:        0.26665 with corrections    0.21050
8 observations identified as outliers and rejected
Cycle 3
wR=   0.22711
Using Levenberg-Marquardt:    0.00000
New wR=   0.21731
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.22331 with corrections    0.16394
Rint for all data:        0.26665 with corrections    0.19894
4 observations identified as outliers and rejected
Cycle 4
wR=   0.21041
Using Levenberg-Marquardt:    0.00000
New wR=   0.20902
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.22179 with corrections    0.16035
Rint for all data:        0.26665 with corrections    0.19697
3 observations identified as outliers and rejected
Cycle 5
wR=   0.20227
Using Levenberg-Marquardt:    0.00000
New wR=   0.20333
Using Levenberg-Marquardt:    0.00000
New wR=   0.20333
Using Levenberg-Marquardt:    0.00000
New wR=   0.20333
Using Levenberg-Marquardt:    0.00001
New wR=   0.20333
Using Levenberg-Marquardt:    0.00010
New wR=   0.20333
Using Levenberg-Marquardt:    0.00100
New wR=   0.20332
Using Levenberg-Marquardt:    0.01000
New wR=   0.20327
Using Levenberg-Marquardt:    0.10000
New wR=   0.20301
Using Levenberg-Marquardt:    1.00000
New wR=   0.20245
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.21916 with corrections    0.15694
Rint for all data:        0.26665 with corrections    0.19615
Final wR=   0.20245
Final frame scales: Min=  0.6597 Max=  1.6161
Final detector scales: Min=  0.9044 Max=  1.0210
Final absorption correction factors: Amin=  0.4070 Amax=  1.6673
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-20124.5098 max=5138347.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=354.5151 max=28610.8945

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/10 frame:2/111
4551 reflections read from tmp file
1049 reflections are rejected (1040 as outliers, 9 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      5      6      8     10      9      6      7     11    136

Initial Chi^2=   2.36008
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.94543
Current error model SIG(F2)^2 = 314.10*I_RAW +  42.59*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98259
Current error model SIG(F2)^2 = 270.34*I_RAW +  70.42*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99615
Current error model SIG(F2)^2 = 257.84*I_RAW +  78.93*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99898
Current error model SIG(F2)^2 = 254.60*I_RAW +  81.51*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99971
Current error model SIG(F2)^2 = 253.70*I_RAW +  82.26*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99992
Current error model SIG(F2)^2 = 253.45*I_RAW +  82.48*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 = 253.45*I_RAW +  82.48*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   5138347-    376873           455        866349.20          28.48     100.00
    376703-    171005           455        251283.19          14.47     100.00
    170854-     97045           455        123901.84           9.77     100.00
     97001-     56043           455         76813.46           7.21      99.56
     56040-     33587           455         43648.99           5.03      94.07
     33561-     20009           455         26247.25           3.93      71.21
     19976-     10432           455         14822.57           2.76      32.75
     10426-      4993           455          7384.80           1.79       5.05
      4981-      1198           455          3114.32           1.07       0.66
      1177-    -20125           456         -1618.02          -0.35       0.00
------------------------------------------------------------------------------------
   5138347-    -20125          4551        141163.38           7.41      60.32
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           455        433521.13          18.75       83.30
      1.87-      1.60           455        223931.30          11.35       75.38
      1.60-      1.34           455        207346.69          10.00       78.68
      1.34-      1.22           455         96491.02           6.52       62.20
      1.20-      1.10           455        156880.25           8.98       76.70
      1.10-      1.02           455        101597.62           6.37       70.99
      1.02-      0.93           455         62000.72           3.86       48.57
      0.93-      0.87           455         47747.92           3.26       43.74
      0.87-      0.82           455         52260.34           3.01       36.70
      0.82-      0.71           456         30100.92           2.06       26.97
------------------------------------------------------------------------------------
      6.42-      0.71          4551        141163.38           7.41       60.32
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           455        433521.13          18.75       83.30
      6.42-      1.60           910        328726.22          15.05       79.34
      6.42-      1.34          1365        288266.38          13.37       79.12
      6.42-      1.22          1820        240322.54          11.65       74.89
      6.42-      1.10          2275        223634.08          11.12       75.25
      6.42-      1.02          2730        203294.67          10.33       74.54
      6.42-      0.93          3185        183109.82           9.40       70.83
      6.42-      0.87          3640        166189.58           8.64       67.45
      6.42-      0.82          4095        153530.78           8.01       64.03
      6.42-      0.71          4551        141163.38           7.41       60.32
------------------------------------------------------------------------------------
      6.42-      0.71          4551        141163.38           7.41       60.32
 
Scale applied to data: s=0.195 (maximum obs:5138347.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.196; Rsigma      0.077:  data 4551  -> merged 208
With outlier rejection...
Rint      0.172; Rsigma      0.077:  data 4516  -> merged 208
Rejected total: 35, method kkm 13, method Blessing 22

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713765, 6.428334


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    2.14       15       16    23.53    93.75      353
   2.08 -    1.60       16       16    37.19   100.00      595
   1.55 -    1.29       16       16    33.25   100.00      532
   1.29 -    1.18       16       16    32.56   100.00      521
   1.17 -    1.07       16       16    26.88   100.00      430
   1.06 -    0.97       16       16    28.88   100.00      462
   0.97 -    0.93       16       16    21.19   100.00      339
   0.93 -    0.88       16       16    19.44   100.00      311
   0.88 -    0.84       16       16    21.31   100.00      341
   0.84 -    0.80       19       19    18.16   100.00      345
 ---------------------------------------------------------------
  12.86 -    0.80      162      163    26.10    99.39     4229
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:10:46 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.866974   3.868799  12.855143  90.0508  90.0214  90.0172 

    4521 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.46


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2259   2272   2217   2270   3374   3023   3032   4521


N (int>3sigma) =      0   1368   1392   1458   1218   2109   1822   1831   2737


Mean intensity =    0.0   39.3   38.6   26.0   16.9   34.7   38.0   38.1   37.3


Mean int/sigma =    0.0    7.8    7.7    6.8    4.8    7.4    7.5    7.5    7.5

Lattice type: P chosen          Volume:       192.32

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    1.0000  0.0000  0.0000    0.0000  1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.867    3.869   12.855   90.05   90.02   90.02 

Niggli form:     a.a =    14.953      b.b =    14.968      c.c =   165.255
                 b.c =    -0.044      a.c =    -0.019      a.b =    -0.004 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.050    TETRAGONAL P-lattice R(int) = 0.159 [  4236] Vol =    192.3
Cell:    3.867   3.869  12.855   90.05   90.02   90.02    Volume:       192.32
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.050  ORTHORHOMBIC C-lattice R(int) = 0.159 [  4194] Vol =    384.6
Cell:    5.469   5.471  12.855   90.02   90.05   89.97    Volume:       384.64
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.048  ORTHORHOMBIC P-lattice R(int) = 0.158 [  4174] Vol =    192.3
Cell:    3.867   3.869  12.855   90.05   90.02   90.02    Volume:       192.32
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.031    MONOCLINIC C-lattice R(int) = 0.157 [  3961] Vol =    192.3
Cell:    5.469   5.471  12.855   89.98   90.05   90.03    Volume:       384.64
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.029    MONOCLINIC C-lattice R(int) = 0.157 [  3961] Vol =    192.3
Cell:    5.469   5.471  12.855   90.02   90.05   89.97    Volume:       384.64
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.044    MONOCLINIC P-lattice R(int) = 0.155 [  3946] Vol =    192.3
Cell:    3.867   3.869  12.855   90.05   90.02   90.02    Volume:       192.32
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.048    MONOCLINIC P-lattice R(int) = 0.156 [  3991] Vol =    192.3
Cell:    3.867  12.855   3.869   90.05   90.02   90.02    Volume:       192.32
Matrix:-1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.019    MONOCLINIC P-lattice R(int) = 0.155 [  3942] Vol =    192.3
Cell:    3.869   3.867  12.855   90.02   90.05   90.02    Volume:       192.32
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.150 [  3555] Vol =    192.3
Cell:    3.867   3.869  12.855   90.05   90.02   90.02    Volume:       192.32
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2259   2272   2217   2270   3374   3023   3032   4521


N (int>3sigma) =      0   1368   1392   1458   1218   2109   1822   1831   2737


Mean intensity =    0.0   39.3   38.6   26.0   16.9   34.7   38.0   38.1   37.3


Mean int/sigma =    0.0    7.8    7.7    6.8    4.8    7.4    7.5    7.5    7.5


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.024 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        52    81   118    32   730   693   705   486
 N I>3s   33    54     0     0   541   450   433   283
 <I>    70.8  58.5   0.2   0.1  36.0  44.5  22.2  32.9
 <I/s>   9.3  10.1   0.2   0.2   9.2   9.4   5.8   6.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.159     4129
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.160     4202

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.866974   3.868799  12.855143  90.0508  90.0214  90.0172
ZERR    1.00   0.000388   0.000397   0.001740   0.0096   0.0095   0.0082
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  3151837-  262511      664      637       26   24.5    696105.67    24.81    0.144    0.180
   255722-  101755      716      712       26   27.4    151963.28    10.66    0.197    0.261
   101680-   48158      617      614       26   23.6     72726.72     6.91    0.228    0.309
    46312-   26117      624      624       26   24.0     34765.55     4.19    0.303    0.372
    25796-   13083      553      553       26   21.3     18735.35     3.04    0.331    0.425
    12125-    5568      467      467       26   18.0      8088.97     1.71    0.384    0.529
     5328-    1264      529      529       26   20.3      2759.62     0.83    0.685    1.253
     1155-   -6353      381      380       26   14.6       235.38     0.10    0.973    3.788
------------------------------------------------------------------------------------------
  3151837-   -6353     4551     4516      208   21.7    140312.79     7.35    0.172    0.220
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      744      734       26            28.2    370513.17    16.55    0.147    0.191     0.037
1.67-1.26      881      873       26            33.6    153158.04     8.31    0.156    0.187     0.070
1.26-1.07      777      773       26            29.7    130005.22     7.57    0.194    0.268     0.087
1.07-0.94      685      679       26            26.1     91201.97     5.54    0.219    0.240     0.120
0.94-0.88      540      539       26            20.7     53309.08     3.49    0.254    0.339     0.179
0.87-0.81      529      526       26            20.2     49212.48     2.86    0.178    0.212     0.187
0.81-0.76      279      278       26            10.7     23877.27     1.77    0.327    0.425     0.316
0.76-0.71      116      114       26             4.4     37820.35     2.67    0.188    0.219     0.254
------------------------------------------------------------------------------------------------------
 inf-0.71     4551     4516      208            21.7    140312.79     7.35    0.172    0.220     0.077
 inf-0.80     4261     4229      162            26.1    147946.03     7.70    0.170    0.216     0.074
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      734       27       26   96.3     28.2    370513.17    88.15    0.147    0.007
1.67-1.26      873       26       26  100.0     33.6    153158.04    49.97    0.156    0.013
1.26-1.07      773       26       26  100.0     29.7    130005.22    42.54    0.194    0.020
1.07-0.94      679       26       26  100.0     26.1     91201.97    29.37    0.219    0.027
0.94-0.88      539       26       26  100.0     20.7     53309.08    16.53    0.254    0.044
0.87-0.81      526       26       26  100.0     20.2     49212.48    12.49    0.178    0.043
0.81-0.76      278       26       26  100.0     10.7     23877.27     6.37    0.327    0.119
0.76-0.71      114       37       26   70.3      4.4     37820.35     6.63    0.188    0.121
--------------------------------------------------------------------------------------------
 inf-0.71     4516      220      208   94.5     21.7    140312.79    39.67    0.172    0.022
 inf-0.80     4229      163      162   99.4     26.1    147946.03    41.93    0.170    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:13:03 2017)
ID: 2156; threads 26; handles 891; mem 412248.00 (811488.00)kB; time: 2d 22h 37m 46s

MEMORY INFO: Memory PF:978.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.5,peak PF: 507.8, WS: 226.2, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:13:03 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000022    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000026    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
      3.86872 (    0.00050 )     3.86925 (    0.00054 )    12.88557 (    0.00181 )
     89.93104 (    0.01138 )    89.70881 (    0.01089 )    89.99474 (    0.01090 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:13:03 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000022    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000026    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033670   -0.000001    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000001    0.033588    0.000005   (  0.000006    0.000009    0.000002 )
       0.000005    0.000005    0.003044   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(18)       
      89.931(11) 89.709(11) 89.995(11)  
      V = 192.88(5) 
    unit cell:
       3.8677(2)  3.8677(2) 12.8565(17)       
      90.0       90.0       90.0        
      V = 192.32(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.069)   |    0.730 ( 0.064)   |    3.387 ( 1.198)   |
  2.51- 1.91  |         8    |    0.973 ( 0.163)   |    0.718 ( 0.064)   |    2.729 ( 0.488)   |
  1.91- 1.71  |         8    |    1.017 ( 0.219)   |    0.662 ( 0.127)   |    3.325 ( 0.650)   |
  1.71- 1.67  |         8    |    0.982 ( 0.300)   |    0.651 ( 0.151)   |    2.287 ( 1.240)   |
  1.60- 1.43  |         8    |    1.234 ( 0.298)   |    0.695 ( 0.085)   |    3.579 ( 1.442)   |
  1.43- 1.33  |         8    |    1.253 ( 0.404)   |    0.667 ( 0.130)   |    4.162 ( 1.288)   |
  1.33- 1.20  |         8    |    1.955 ( 0.576)   |    0.764 ( 0.121)   |    3.310 ( 0.468)   |
  1.20- 1.14  |         8    |    1.877 ( 0.529)   |    0.752 ( 0.197)   |    3.499 ( 1.499)   |
  1.14- 1.04  |         8    |    1.555 ( 0.457)   |    0.590 ( 0.069)   |    2.961 ( 1.664)   |
  1.04- 0.80  |        12    |    1.742 ( 0.814)   |    0.610 ( 0.122)   |    2.800 ( 1.099)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        84    |    1.366 ( 0.600)   |    0.680 ( 0.132)   |    3.185 ( 1.272)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 10 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=73, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=73, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=73, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=49, end=73,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_49.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_49.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_49.rpb
PROFFITPEAK info: 76 peaks in the peak location table
UB fit with 33 obs out of 38 (total:38,skipped:0) (86.84%)
   UB - matrix:
       0.094875    0.056940   -0.043812   (  0.000697    0.000504    0.000123 )
      -0.068198   -0.138703   -0.029812   (  0.000865    0.000626    0.000153 )
      -0.141119    0.104885   -0.015263   (  0.000767    0.000555    0.000135 )
   M - matrix:
       0.033567    0.000060    0.000030   (  0.000280    0.000181    0.000048 )
       0.000060    0.033482    0.000040   (  0.000181    0.000217    0.000040 )
       0.000030    0.000040    0.003041   (  0.000048    0.000040    0.000015 )
    unit cell:
       3.871(13)  3.876(14) 12.86(4)       
      90.2(3)    90.2(3)    90.1(3)  
      V = 193(1) 
UB fit with 33 obs out of 38 (total:38,skipped:0) (86.84%)
   UB - matrix:
       0.094875    0.056940   -0.043812   (  0.000697    0.000504    0.000123 )
      -0.068198   -0.138703   -0.029812   (  0.000865    0.000626    0.000153 )
      -0.141119    0.104885   -0.015263   (  0.000767    0.000555    0.000135 )
   M - matrix:
       0.033567    0.000060    0.000030   (  0.000280    0.000181    0.000048 )
       0.000060    0.033482    0.000040   (  0.000181    0.000217    0.000040 )
       0.000030    0.000040    0.003041   (  0.000048    0.000040    0.000015 )
    unit cell:
       3.871(13)  3.876(14) 12.86(4)       
      90.2(3)    90.2(3)    90.1(3)  
      V = 193(1) 
OTKP changes: 27 1 1 1 
OTKP changes: 27 1 1 1 
OTKP changes: 27 1 1 1 
OTKP changes: 27 1 1 1 
OTKP changes: 27 1 1 1 
OTKP changes: 27 1 1 1 
UB fit with 35 obs out of 38 (total:38,skipped:0) (92.11%)
   UB - matrix:
       0.094391    0.057062   -0.043896   (  0.000636    0.000465    0.000120 )
      -0.068769   -0.138647   -0.029950   (  0.000697    0.000509    0.000131 )
      -0.140891    0.105123   -0.015169   (  0.000675    0.000493    0.000127 )
   M - matrix:
       0.033489    0.000110    0.000053   (  0.000244    0.000154    0.000043 )
       0.000110    0.033530    0.000053   (  0.000154    0.000183    0.000035 )
       0.000053    0.000053    0.003054   (  0.000043    0.000035    0.000014 )
    unit cell:
       3.876(12)  3.874(12) 12.84(3)       
      90.3(2)    90.3(2)    90.2(2)  
      V = 192.7(10) 
OTKP changes: 27 1 1 1 
OTKP changes: 27 1 1 1 
OTKP changes: 27 1 1 1 
   UB - matrix:
       0.094109    0.056805   -0.043910   (  0.000637    0.000460    0.000120 )
      -0.068592   -0.138031   -0.030038   (  0.000542    0.000392    0.000103 )
      -0.141240    0.104757   -0.015133   (  0.000604    0.000436    0.000114 )
   M - matrix:
       0.033510    0.000018    0.000065   (  0.000221    0.000132    0.000040 )
       0.000018    0.033253    0.000067   (  0.000132    0.000151    0.000031 )
       0.000065    0.000067    0.003059   (  0.000040    0.000031    0.000013 )
UB fit with 34 obs out of 38 (total:38,skipped:0) (89.47%)
    unit cell:
       3.875(11)  3.890(10) 12.82(3)       
      90.4(2)    90.4(2)    90.0(2)  
      V = 193.3(9) 
38 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_10"
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
HKL list info: 491 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    102.06 ph=    -94.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=73, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=73, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=73, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=49, end=73,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_49.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_49.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_49.rpb
30 of 94 peaks identified as outliers and rejected
64 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
64 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10.tabbin file
64 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.74- 2.53  |         6    |    1.470 ( 0.493)   |    0.773 ( 0.063)   |    2.206 ( 1.138)   |
  2.53- 2.32  |         6    |    1.799 ( 0.562)   |    0.751 ( 0.088)   |    2.676 ( 0.570)   |
  2.30- 2.07  |         6    |    2.028 ( 0.495)   |    0.743 ( 0.082)   |    3.006 ( 0.390)   |
  1.95- 1.86  |         6    |    2.331 ( 0.408)   |    0.814 ( 0.058)   |    2.751 ( 0.886)   |
  1.86- 1.66  |         6    |    2.324 ( 0.636)   |    0.738 ( 0.142)   |    2.428 ( 1.108)   |
  1.61- 1.48  |         6    |    2.376 ( 0.555)   |    0.685 ( 0.085)   |    2.001 ( 1.027)   |
  1.44- 1.35  |         6    |    1.902 ( 0.441)   |    0.642 ( 0.137)   |    2.563 ( 1.058)   |
  1.34- 1.23  |         6    |    2.089 ( 0.665)   |    0.738 ( 0.152)   |    1.583 ( 1.016)   |
  1.20- 1.11  |         6    |    1.734 ( 0.241)   |    0.701 ( 0.063)   |    2.216 ( 0.451)   |
  1.11- 0.92  |        10    |    1.928 ( 0.423)   |    0.760 ( 0.130)   |    2.009 ( 1.234)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.74- 0.92  |        64    |    1.994 ( 0.569)   |    0.736 ( 0.116)   |    2.323 ( 1.034)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
UB fit with 63 obs out of 64 (total:64,skipped:0) (98.44%)
   UB - matrix:
       0.094209    0.057296   -0.043868   (  0.000212    0.000112    0.000046 )
      -0.068358   -0.137830   -0.029826   (  0.000186    0.000099    0.000040 )
      -0.141026    0.105526   -0.015111   (  0.000215    0.000114    0.000047 )
   M - matrix:
       0.033437   -0.000062    0.000037   (  0.000077    0.000042    0.000014 )
      -0.000062    0.033416    0.000003   (  0.000042    0.000038    0.000010 )
       0.000037    0.000003    0.003042   (  0.000014    0.000010    0.000005 )
    unit cell:
       3.879(4)  3.880(3) 12.860(11)       
      90.02(7)  90.21(7)  89.89(7)   
      V = 193.6(3) 
OTKP changes: 64 1 1 1 
OTKP changes: 64 1 1 1 
OTKP changes: 64 1 1 1 
   No constraint
   UB - matrix:
       0.094149    0.057338   -0.043861   (  0.000207    0.000107    0.000045 )
      -0.068616   -0.138122   -0.029849   (  0.000190    0.000099    0.000041 )
      -0.141000    0.105621   -0.015129   (  0.000196    0.000101    0.000042 )
   M - matrix:
       0.033453   -0.000017    0.000052   (  0.000072    0.000040    0.000014 )
      -0.000017    0.033521    0.000010   (  0.000040    0.000037    0.000010 )
       0.000052    0.000010    0.003044   (  0.000014    0.000010    0.000005 )
   Constraint
   UB - matrix:
       0.094149    0.057338   -0.043861   (  0.000207    0.000107    0.000045 )
      -0.068616   -0.138122   -0.029849   (  0.000190    0.000099    0.000041 )
      -0.141000    0.105621   -0.015129   (  0.000196    0.000101    0.000042 )
   M - matrix:
       0.033507    0.000000    0.000000   (  0.000016    0.000000    0.000000 )
       0.000000    0.033507    0.000000   (  0.000000    0.000016    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000004 )
UB fit with 64 obs out of 64 (total:64,skipped:0) (100.00%)
    unit cell:
       3.878(3)  3.874(3) 12.857(11)       
      90.06(7)  90.29(7)  89.97(7)   
      V = 193.2(3) 
    unit cell:
       3.8751(9)  3.8751(9) 12.864(7)       
      90.0       90.0       90.0      
      V = 193.16(13) 

*** 3D peak analysis started - run 10 (2nd cycle) ***
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
HKL list info: 492 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    102.06 ph=    -94.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=73, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=73, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=73, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=49, end=73,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_49.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_49.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_49.rpb
28 of 99 peaks identified as outliers and rejected
71 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
71 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10.tabbin file
71 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 2.52  |         7    |    1.543 ( 0.489)   |    0.792 ( 0.074)   |    1.955 ( 1.115)   |
  2.52- 2.30  |         7    |    1.894 ( 0.565)   |    0.756 ( 0.075)   |    2.909 ( 0.439)   |
  2.30- 1.94  |         7    |    1.985 ( 0.433)   |    0.773 ( 0.093)   |    2.859 ( 0.891)   |
  1.88- 1.69  |         7    |    2.415 ( 0.481)   |    0.802 ( 0.052)   |    2.780 ( 1.084)   |
  1.68- 1.60  |         7    |    2.268 ( 0.681)   |    0.753 ( 0.151)   |    2.892 ( 0.705)   |
  1.60- 1.44  |         7    |    2.268 ( 0.523)   |    0.707 ( 0.147)   |    2.740 ( 1.337)   |
  1.43- 1.34  |         7    |    1.957 ( 0.603)   |    0.629 ( 0.124)   |    1.895 ( 0.971)   |
  1.26- 1.14  |         7    |    2.077 ( 0.508)   |    0.720 ( 0.114)   |    2.133 ( 0.631)   |
  1.14- 1.10  |         7    |    2.157 ( 0.702)   |    0.759 ( 0.070)   |    1.653 ( 0.981)   |
  1.06- 0.91  |         8    |    1.894 ( 0.375)   |    0.722 ( 0.101)   |    1.975 ( 1.127)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 0.91  |        71    |    2.044 ( 0.592)   |    0.741 ( 0.115)   |    2.374 ( 1.074)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.7  |       146    |    1.408 ( 0.525)   |    0.820 ( 0.088)   |    3.302 ( 0.959)   |
 12.7-18.1  |       146    |    1.621 ( 0.658)   |    0.823 ( 0.097)   |    3.274 ( 1.003)   |
 18.2-22.7  |       146    |    1.585 ( 0.704)   |    0.790 ( 0.110)   |    3.120 ( 1.009)   |
 22.7-25.7  |       146    |    1.586 ( 0.654)   |    0.749 ( 0.116)   |    3.024 ( 1.028)   |
 25.7-28.4  |       146    |    1.610 ( 0.639)   |    0.711 ( 0.096)   |    2.923 ( 1.052)   |
 28.4-31.6  |       146    |    1.714 ( 0.657)   |    0.697 ( 0.113)   |    2.810 ( 1.031)   |
 31.6-34.4  |       146    |    1.519 ( 0.685)   |    0.666 ( 0.118)   |    2.904 ( 1.083)   |
 34.5-37.5  |       146    |    1.613 ( 0.632)   |    0.663 ( 0.123)   |    2.804 ( 1.178)   |
 37.5-41.6  |       146    |    1.678 ( 0.673)   |    0.633 ( 0.119)   |    2.783 ( 1.174)   |
 41.6-49.7  |       141    |    1.525 ( 0.622)   |    0.578 ( 0.107)   |    2.523 ( 1.050)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1455    |    1.586 ( 0.652)   |    0.713 ( 0.134)   |    2.948 ( 1.083)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0018 b=0.94
 e2 dimension: a=-0.0113 b=1.36
 e3 dimension: a=-0.0051 b=1.22

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3575 lp-corr:      2864
Maximum peak integral for reflections I/sig<=    100 - raw:    257566 lp-corr:     53024
Maximum peak integral for reflections I/sig<=  10000 - raw:    257566 lp-corr:     53024
PROFFITPEAK - Finished at Mon May 08 21:13:17 2017
PROFFITMAIN - Started at Mon May 08 21:13:17 2017
OTKP changes: 1447 2 9 7 
OTKP changes: 1447 2 9 7 
OTKP changes: 1447 2 9 7 
   No constraint
   UB - matrix:
       0.095034    0.057521   -0.043841   (  0.000022    0.000022    0.000008 )
      -0.067704   -0.138501   -0.029775   (  0.000023    0.000023    0.000008 )
      -0.141424    0.105064   -0.015239   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033616   -0.000015    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000015    0.033530    0.000001   (  0.000006    0.000008    0.000002 )
       0.000005    0.000001    0.003041   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095034    0.057521   -0.043841   (  0.000022    0.000022    0.000008 )
      -0.067704   -0.138501   -0.029775   (  0.000023    0.000023    0.000008 )
      -0.141424    0.105064   -0.015239   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033581    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033581    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000000 )
UB fit with 1448 obs out of 1455 (total:1455,skipped:0) (99.52%)
    unit cell:
       3.8686(5)  3.8736(5) 12.8628(17)       
      90.006(11) 90.026(10) 89.974(10)  
      V = 192.76(4) 
    unit cell:
       3.87080(13)  3.87080(13) 12.8650(10)       
      90.0         90.0         90.0        
      V = 192.757(18) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed

*** 3D integration started - run 10 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    102.06 ph=    -94.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
UB fit with 70 obs out of 71 (total:71,skipped:0) (98.59%)
   UB - matrix:
       0.094353    0.057519   -0.043904   (  0.000197    0.000104    0.000042 )
      -0.068647   -0.138219   -0.029833   (  0.000184    0.000097    0.000039 )
      -0.140779    0.105726   -0.015149   (  0.000205    0.000108    0.000044 )
   M - matrix:
       0.033434    0.000031    0.000038   (  0.000073    0.000040    0.000013 )
       0.000031    0.033591   -0.000004   (  0.000040    0.000037    0.000009 )
       0.000038   -0.000004    0.003047   (  0.000013    0.000009    0.000005 )
    unit cell:
       3.879(3)  3.870(3) 12.850(10)       
      89.98(6)  90.22(7)  90.05(7)   
      V = 192.9(3) 
OTKP changes: 71 1 1 1 
OTKP changes: 71 1 1 1 
OTKP changes: 71 1 1 1 
   No constraint
   UB - matrix:
       0.094131    0.057364   -0.043865   (  0.000206    0.000106    0.000044 )
      -0.068643   -0.138082   -0.029830   (  0.000188    0.000097    0.000040 )
      -0.140699    0.105630   -0.015150   (  0.000203    0.000105    0.000043 )
   M - matrix:
       0.033369    0.000016    0.000050   (  0.000074    0.000040    0.000014 )
       0.000016    0.033515    0.000002   (  0.000040    0.000037    0.000010 )
       0.000050    0.000002    0.003043   (  0.000014    0.000010    0.000005 )
   Constraint
   UB - matrix:
       0.094131    0.057364   -0.043865   (  0.000206    0.000106    0.000044 )
      -0.068643   -0.138082   -0.029830   (  0.000188    0.000097    0.000040 )
      -0.140699    0.105630   -0.015150   (  0.000203    0.000105    0.000043 )
   M - matrix:
       0.033503    0.000000    0.000000   (  0.000015    0.000000    0.000000 )
       0.000000    0.033503    0.000000   (  0.000000    0.000015    0.000000 )
       0.000000    0.000000    0.003037   (  0.000000    0.000000    0.000004 )
UB fit with 71 obs out of 71 (total:71,skipped:0) (100.00%)
    unit cell:
       3.883(3)  3.874(3) 12.857(11)       
      90.01(7)  90.29(7)  90.03(7)   
      V = 193.4(3) 
    unit cell:
       3.8761(9)  3.8761(9) 12.875(7)       
      90.0       90.0       90.0      
      V = 193.43(13) 
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
HKL list info: 541 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 10) *******
   No constraint
   UB - matrix:
       0.094131    0.057364   -0.043865   (  0.000206    0.000106    0.000044 )
      -0.068643   -0.138082   -0.029830   (  0.000188    0.000097    0.000040 )
      -0.140699    0.105630   -0.015150   (  0.000203    0.000105    0.000043 )
   M - matrix:
       0.033369    0.000016    0.000050   (  0.000074    0.000040    0.000014 )
       0.000016    0.033515    0.000002   (  0.000040    0.000037    0.000010 )
       0.000050    0.000002    0.003043   (  0.000014    0.000010    0.000005 )
   Constraint
   UB - matrix:
       0.094131    0.057364   -0.043865   (  0.000206    0.000106    0.000044 )
      -0.068643   -0.138082   -0.029830   (  0.000188    0.000097    0.000040 )
      -0.140699    0.105630   -0.015150   (  0.000203    0.000105    0.000043 )
   M - matrix:
       0.033503    0.000000    0.000000   (  0.000015    0.000000    0.000000 )
       0.000000    0.033503    0.000000   (  0.000000    0.000015    0.000000 )
       0.000000    0.000000    0.003037   (  0.000000    0.000000    0.000004 )
UB fit with 71 obs out of 71 (total:71,skipped:0) (100.00%)
    unit cell:
       3.883(3)  3.874(3) 12.857(11)       
      90.01(7)  90.29(7)  90.03(7)   
      V = 193.4(3) 
    unit cell:
       3.8761(9)  3.8761(9) 12.875(7)       
      90.0       90.0       90.0      
      V = 193.43(13) 
*** End best per run unit cell (run 10) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=    -10.71 ka=    102.06 ph=    -94.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=73, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=73, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=73, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=49, end=73,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_49.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_10_49.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_10_49.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095086    0.057561   -0.043866   (  0.000022    0.000022    0.000008 )
      -0.067783   -0.138662   -0.029796   (  0.000025    0.000025    0.000009 )
      -0.141536    0.105106   -0.015238   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033668   -0.000004    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000004    0.033588    0.000005   (  0.000006    0.000009    0.000002 )
       0.000005    0.000005    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095086    0.057561   -0.043866   (  0.000022    0.000022    0.000008 )
      -0.067783   -0.138662   -0.029796   (  0.000025    0.000025    0.000009 )
      -0.141536    0.105106   -0.015238   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033634    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033634    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 1447 obs out of 1455 (total:1455,skipped:0) (99.45%)
    unit cell:
       3.8656(5)  3.8702(5) 12.8556(18)       
      90.028(11) 90.030(11) 89.993(11)  
      V = 192.33(4) 
    unit cell:
       3.8678(2)  3.8678(2) 12.8567(17)       
      90.0       90.0       90.0        
      V = 192.33(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.rrpprof
4684 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:13:22 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      304     849    1244    1537    1748    2349    3180    3982    4467    4655    4683
Percent      6.5    18.1    26.6    32.8    37.3    50.2    67.9    85.0    95.4    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4680     99.91 (completely separated)
 10- 20            4      0.09
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4684    100.00%
Overall                   0.09% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    398862           468        970049.87          68.33     100.00
    397199-    175283           468        263636.90          34.51     100.00
    174846-    101694           468        133036.55          21.82     100.00
    101527-     59503           468         77830.64          14.88     100.00
     59422-     35273           468         45429.07          10.05     100.00
     35109-     19372           468         26612.66           6.74      94.66
     19359-      9960           468         14363.32           3.90      55.98
      9951-      5110           468          7333.39           2.17      19.02
      5093-      1309           468          3170.67           0.96       2.56
      1299-    -23949           471         -1545.41          -0.28       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4683        153892.13          16.30      67.18
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           468        478740.20          43.78       86.32
      1.87-      1.60           468        222246.81          25.87       80.98
      1.60-      1.34           468        230222.69          22.44       85.04
      1.34-      1.22           468        105801.88          14.27       68.59
      1.22-      1.10           468        174576.02          20.08       80.77
      1.10-      1.02           468        112770.75          13.53       82.48
      1.02-      0.93           468         67103.30           7.69       57.26
      0.93-      0.87           468         53437.03           6.33       48.50
      0.87-      0.82           468         61652.13           5.61       47.01
      0.82-      0.71           471         33144.47           3.46       35.03
------------------------------------------------------------------------------------
      6.42-      0.71          4683        153892.13          16.30       67.18
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:13:22 2017
Sorting 4683 observations
122 unique observations with >     7.00 F2/sig(F2)
4683 observations in 10 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
Total number of frames 863
Maximum number of 122 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
4683 observations in 10 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       8      50
    5       0       8      59
    6       0      12      72
    7       0      12      85
    8       0      12      98
    9       0       6     105
   10       0       8     114
Total number of frames 114
Number of detector regions 16
Observations within the detector region: min=133 (region #14), max=462 (region #4), average=292.7
2477 observations >     7.00 F2/sig(F2)
2477 observations in 10 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0      12      96
    9       0       6     103
   10       0       8     112
Total number of frames 112
Observations within the detector region: min=70 (region #14), max=250 (region #9), average=154.8
Removing 'redundancy=1' reflections
Average redundancy: 17.0 (Out of 2477 removed 8 = 2469, unique = 145)
2469 observations in 10 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0      12      96
    9       0       6     103
   10       0       8     112
Total number of frames 112
Observations within the detector region: min=70 (region #14), max=249 (region #5), average=154.3
145 unique data precomputed (should be 145)
145 unique data with 2469 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 17.0 (Out of 2469 removed 0 = 2469, unique = 145)
145 unique data precomputed (should be 145)
145 unique data with 2469 observations
RMS deviation of equivalent data = 0.51340
Rint = 0.26622
9 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.23918,  wR=   0.47295
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.27534,  wR=   0.46130,  Acormin=0.531,  Acormax=1.686, Acor_av=0.887
 F test:    Probability=0.000, F=     0.753
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.27500,  wR=   0.46003,  Acormin=0.478,  Acormax=1.706, Acor_av=0.884
 F test:    Probability=0.000, F=     0.754
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.24035,  wR=   0.41048,  Acormin=0.302,  Acormax=2.772, Acor_av=0.788
 F test:    Probability=0.000, F=     0.984
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23710,  wR=   0.40586,  Acormin=0.225,  Acormax=2.768, Acor_av=0.784
 F test:    Probability=0.595, F=     1.010
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.25021,  wR=   0.41487,  Acormin=0.226,  Acormax=2.833, Acor_av=0.700
 F test:    Probability=0.000, F=     0.904
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.21803,  wR=   0.37670,  Acormin=0.242,  Acormax=3.419, Acor_av=0.767
 F test:    Probability=1.000, F=     1.189
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.21515,  wR=   0.37387,  Acormin=0.224,  Acormax=3.383, Acor_av=0.765
 F test:    Probability=1.000, F=     1.220
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.22522,  wR=   0.38264,  Acormin=0.164,  Acormax=3.160, Acor_av=0.704
 F test:    Probability=0.994, F=     1.110
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.32239,  wR=   0.46857,  Acormin=-0.134,  Acormax=2.930, Acor_av=0.389
 F test:    Probability=0.000, F=     0.539
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.23997,  wR=   0.36891,  Acormin=-0.026,  Acormax=2.777, Acor_av=0.639
 F test:    Probability=0.000, F=     0.975
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.26856,  wR=   0.38712,  Acormin=-0.171,  Acormax=2.280, Acor_av=0.537
 F test:    Probability=0.000, F=     0.777
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.20466,  wR=   0.33429,  Acormin=0.012,  Acormax=0.251, Acor_av=0.064
 F test:    Probability=1.000, F=     1.334
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.20195,  wR=   0.32966,  Acormin=0.011,  Acormax=0.250, Acor_av=0.065
 F test:    Probability=1.000, F=     1.363
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.19657,  wR=   0.32282,  Acormin=0.011,  Acormax=0.255, Acor_av=0.066
 F test:    Probability=1.000, F=     1.429

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.28605
There are 112 active scales (one needs to be fixed)
Refinement control: frame scale #34 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00403
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 140 pars with 9870 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.51340
Using Levenberg-Marquardt:    0.00010
New wR=   0.29569
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26622 with corrections    0.19710
Rint for all data:        0.28605 with corrections    0.21438
5 observations identified as outliers and rejected
Cycle 2
wR=   0.25394
Using Levenberg-Marquardt:    0.00001
New wR=   0.23364
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.24736 with corrections    0.17336
Rint for all data:        0.28605 with corrections    0.20110
5 observations identified as outliers and rejected
Cycle 3
wR=   0.22341
Using Levenberg-Marquardt:    0.00000
New wR=   0.21781
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.24378 with corrections    0.16148
Rint for all data:        0.28605 with corrections    0.19297
3 observations identified as outliers and rejected
Cycle 4
wR=   0.21183
Using Levenberg-Marquardt:    0.00000
New wR=   0.21028
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.24228 with corrections    0.15833
Rint for all data:        0.28605 with corrections    0.19152
2 observations identified as outliers and rejected
Cycle 5
wR=   0.20630
Using Levenberg-Marquardt:    0.00000
New wR=   0.20782
Using Levenberg-Marquardt:    0.00000
New wR=   0.20782
Using Levenberg-Marquardt:    0.00000
New wR=   0.20782
Using Levenberg-Marquardt:    0.00001
New wR=   0.20782
Using Levenberg-Marquardt:    0.00010
New wR=   0.20781
Using Levenberg-Marquardt:    0.00100
New wR=   0.20779
Using Levenberg-Marquardt:    0.01000
New wR=   0.20758
Using Levenberg-Marquardt:    0.10000
New wR=   0.20697
Using Levenberg-Marquardt:    1.00000
New wR=   0.20643
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.23854 with corrections    0.15572
Rint for all data:        0.28605 with corrections    0.19108
Final wR=   0.20643
Final frame scales: Min=  0.6573 Max=  1.9792
Final detector scales: Min=  0.9120 Max=  1.0000
Final absorption correction factors: Amin=  0.3342 Amax=  1.8827
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-17626.5957 max=3726130.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=323.5375 max=31370.9395

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/10 frame:2/111
4683 reflections read from tmp file
1034 reflections are rejected (1025 as outliers, 9 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     12     11     19     13     15      7      7     13    179

Initial Chi^2=   2.41448
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.97739
Current error model SIG(F2)^2 = 293.08*I_RAW +  48.21*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98823
Current error model SIG(F2)^2 = 269.95*I_RAW +  67.21*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99738
Current error model SIG(F2)^2 = 262.40*I_RAW +  72.08*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99937
Current error model SIG(F2)^2 = 260.61*I_RAW +  73.34*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99985
Current error model SIG(F2)^2 = 260.18*I_RAW +  73.66*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99985
Final error model SIG(F2)^2 = 260.18*I_RAW +  73.66*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3726131-    351814           468        807771.51          27.73     100.00
    350642-    157791           468        233563.26          14.19     100.00
    156983-     90354           468        116698.92           9.41     100.00
     90210-     52282           468         71444.99           7.06      98.93
     52122-     30966           468         40667.51           4.87      91.88
     30955-     18683           468         24546.56           3.86      67.09
     18639-      9865           468         13987.21           2.73      33.33
      9854-      4741           468          7070.85           1.79       4.49
      4735-      1201           468          2987.04           1.08       0.64
      1181-    -17627           471         -1476.87          -0.34       0.00
------------------------------------------------------------------------------------
   3726131-    -17627          4683        131640.77           7.23      59.60
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           468        403845.74          18.23       82.91
      1.87-      1.60           468        213043.06          11.02       74.36
      1.60-      1.34           468        190795.88           9.74       77.14
      1.34-      1.22           468         90236.90           6.37       62.18
      1.22-      1.10           468        147403.79           8.76       76.28
      1.10-      1.02           468         94135.49           6.22       70.09
      1.02-      0.93           468         56448.91           3.80       48.72
      0.93-      0.87           468         44652.54           3.21       42.31
      0.87-      0.82           468         48387.10           2.96       35.68
      0.82-      0.71           471         28121.83           2.05       26.54
------------------------------------------------------------------------------------
      6.42-      0.71          4683        131640.77           7.23       59.60
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           468        403845.74          18.23       82.91
      6.42-      1.60           936        308444.40          14.63       78.63
      6.42-      1.34          1404        269228.23          13.00       78.13
      6.42-      1.22          1872        224480.39          11.34       74.15
      6.42-      1.10          2340        209065.07          10.83       74.57
      6.42-      1.02          2808        189910.14          10.06       73.82
      6.42-      0.93          3276        170844.25           9.16       70.24
      6.42-      0.87          3744        155070.29           8.42       66.75
      6.42-      0.82          4212        143216.60           7.81       63.30
      6.42-      0.71          4683        131640.77           7.23       59.60
------------------------------------------------------------------------------------
      6.42-      0.71          4683        131640.77           7.23       59.60
 
Scale applied to data: s=0.268 (maximum obs:3726130.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.191; Rsigma      0.080:  data 4683  -> merged 285
With outlier rejection...
Rint      0.167; Rsigma      0.080:  data 4652  -> merged 285
Rejected total: 31, method kkm 12, method Blessing 19

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713785, 6.428346


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    1.87       20       21    26.00    95.24      520
   1.85 -    1.44       21       21    31.76   100.00      667
   1.44 -    1.24       21       21    25.29   100.00      531
   1.23 -    1.14       21       21    24.05   100.00      505
   1.12 -    1.04       21       21    21.19   100.00      445
   1.04 -    0.96       21       21    17.48   100.00      367
   0.96 -    0.92       21       21    15.14   100.00      318
   0.92 -    0.88       21       21    15.38   100.00      323
   0.88 -    0.85       21       21    13.95   100.00      293
   0.85 -    0.80       29       29    13.31   100.00      386
 ---------------------------------------------------------------
  12.86 -    0.80      217      218    20.07    99.54     4355
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:13:23 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865617   3.870244  12.855610  90.0280  90.0301  89.9932 

    4651 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.16


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2322   2335   2289   2336   3473   3109   3118   4651


N (int>3sigma) =      0   1378   1405   1481   1228   2132   1842   1848   2766


Mean intensity =    0.0   37.1   36.7   24.8   16.0   32.9   35.4   35.6   35.0


Mean int/sigma =    0.0    7.5    7.4    6.5    4.6    7.2    7.2    7.2    7.2

Lattice type: P chosen          Volume:       192.33

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.870   12.856   89.97   89.97   89.99 

Niggli form:     a.a =    14.943      b.b =    14.979      c.c =   165.267
                 b.c =     0.024      a.c =     0.026      a.b =     0.002 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.051    TETRAGONAL P-lattice R(int) = 0.167 [  4366] Vol =    192.3
Cell:    3.866   3.870  12.856   89.97   89.97   89.99    Volume:       192.33
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.051  ORTHORHOMBIC C-lattice R(int) = 0.167 [  4324] Vol =    384.7
Cell:    5.470   5.470  12.856   90.00   89.96   89.93    Volume:       384.66
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.036  ORTHORHOMBIC P-lattice R(int) = 0.166 [  4304] Vol =    192.3
Cell:    3.866   3.870  12.856   89.97   89.97   89.99    Volume:       192.33
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.036    MONOCLINIC C-lattice R(int) = 0.165 [  4091] Vol =    192.3
Cell:    5.470   5.470  12.856   90.00   90.04   90.07    Volume:       384.66
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.036    MONOCLINIC C-lattice R(int) = 0.165 [  4091] Vol =    192.3
Cell:    5.470   5.470  12.856   90.00   90.04   89.93    Volume:       384.66
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.024    MONOCLINIC P-lattice R(int) = 0.164 [  4076] Vol =    192.3
Cell:    3.866   3.870  12.856   90.03   90.03   89.99    Volume:       192.33
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.036    MONOCLINIC P-lattice R(int) = 0.163 [  4121] Vol =    192.3
Cell:    3.866  12.856   3.870   89.97   90.01   90.03    Volume:       192.33
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.026    MONOCLINIC P-lattice R(int) = 0.163 [  4072] Vol =    192.3
Cell:    3.870   3.866  12.856   90.03   90.03   89.99    Volume:       192.33
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.158 [  3683] Vol =    192.3
Cell:    3.866   3.870  12.856   89.97   89.97   89.99    Volume:       192.33
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2322   2335   2289   2336   3473   3118   3109   4651


N (int>3sigma) =      0   1378   1405   1481   1228   2132   1848   1842   2766


Mean intensity =    0.0   37.1   36.7   24.8   16.0   32.9   35.6   35.4   35.0


Mean int/sigma =    0.0    7.5    7.4    6.5    4.6    7.2    7.2    7.2    7.2


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.030 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        51    80   122    34   754   711   721   491
 N I>3s   30    49     0     0   554   456   434   283
 <I>    68.4  56.9   0.2   0.0  34.6  42.6  20.8  31.5
 <I/s>   9.0   9.8   0.2   0.1   8.9   9.1   5.6   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.167     4255
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.168     4328

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865617   3.870244  12.855610  89.9720  89.9699  89.9932
ZERR    1.00   0.000498   0.000532   0.001796   0.0112   0.0109   0.0108
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2733747-  259042      635      614       28   21.9    676833.29    24.72    0.141    0.164
   256327-  103498      564      563       28   20.1    168295.08    11.58    0.185    0.222
   102822-   63991      541      535       28   19.1     89336.67     7.80    0.200    0.257
    63773-   38951      433      432       28   15.4     48930.82     5.72    0.249    0.300
    38869-   24814      493      493       28   17.6     30499.69     4.01    0.285    0.357
    24484-   14468      438      438       28   15.6     19590.74     3.13    0.321    0.363
    14074-    7787      395      395       28   14.1     10756.62     2.24    0.328    0.435
     7490-    3798      399      399       28   14.3      5449.12     1.47    0.431    0.584
     3768-    1031      429      428       28   15.3      1995.26     0.54    0.838    1.752
      999-   -6234      356      355       33   10.8        89.34     0.09    0.962    3.594
------------------------------------------------------------------------------------------
  2733747-   -6234     4683     4652      285   16.3    131166.13     7.18    0.167    0.206
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      766      759       28            27.1    344062.42    16.09    0.144    0.177     0.038
1.67-1.28      805      800       28            28.6    155589.29     8.49    0.155    0.165     0.069
1.27-1.12      693      685       28            24.5    127555.31     7.64    0.180    0.223     0.087
1.10-1.02      594      591       28            21.1     93188.56     6.26    0.203    0.257     0.116
1.01-0.93      428      427       28            15.3     60034.80     3.91    0.248    0.276     0.154
0.93-0.88      431      430       28            15.4     40495.20     3.09    0.239    0.331     0.211
0.88-0.84      389      388       28            13.9     58722.33     3.36    0.155    0.163     0.162
0.84-0.78      338      336       28            12.0     28472.77     1.99    0.263    0.338     0.272
0.78-0.76      140      138       28             4.9     27308.46     2.13    0.272    0.295     0.306
0.76-0.71       99       98       33             3.0     30129.97     2.30    0.192    0.226     0.276
------------------------------------------------------------------------------------------------------
 inf-0.71     4683     4652      285            16.3    131166.13     7.18    0.167    0.206     0.080
 inf-0.80     4383     4356      217            20.1    138286.12     7.53    0.166    0.203     0.077
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      759       29       28   96.6     27.1    344062.42    82.34    0.144    0.008
1.67-1.28      800       28       28  100.0     28.6    155589.29    41.49    0.155    0.014
1.27-1.12      685       28       28  100.0     24.5    127555.31    34.84    0.180    0.021
1.10-1.02      591       28       28  100.0     21.1     93188.56    26.85    0.203    0.027
1.01-0.93      427       28       28  100.0     15.3     60034.80    14.81    0.248    0.038
0.93-0.88      430       28       28  100.0     15.4     40495.20    11.68    0.239    0.060
0.88-0.84      388       28       28  100.0     13.9     58722.33    11.71    0.155    0.040
0.84-0.78      336       28       28  100.0     12.0     28472.77     6.87    0.263    0.089
0.78-0.76      138       28       28  100.0      4.9     27308.46     4.87    0.272    0.148
0.76-0.71       98       53       33   62.3      3.0     30129.97     4.43    0.192    0.156
--------------------------------------------------------------------------------------------
 inf-0.71     4652      306      285   93.1     16.3    131166.13    33.26    0.167    0.028
 inf-0.80     4356      218      217   99.5     20.1    138286.12    35.18    0.166    0.021
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095083    0.057563   -0.043866   (  0.000022    0.000022    0.000008 )
      -0.067791   -0.138658   -0.029796   (  0.000025    0.000025    0.000009 )
      -0.141536    0.105106   -0.015238   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033669   -0.000003    0.000006   (  0.000008    0.000006    0.000002 )
      -0.000003    0.033587    0.000005   (  0.000006    0.000009    0.000002 )
       0.000006    0.000005    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095083    0.057563   -0.043866   (  0.000022    0.000022    0.000008 )
      -0.067791   -0.138658   -0.029796   (  0.000025    0.000025    0.000009 )
      -0.141536    0.105106   -0.015238   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033635    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033635    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8656(5)  3.8703(5) 12.8555(18)       
      90.027(11) 90.032(11) 89.995(11)  
      V = 192.33(4) 
    unit cell:
       3.8678(2)  3.8678(2) 12.8567(17)       
      90.0       90.0       90.0        
      V = 192.33(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      608    1698    2488    3074    3496    4698    6360    7964    8934    9310    9366
Percent      6.5    18.1    26.6    32.8    37.3    50.2    67.9    85.0    95.4    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4680     99.91 (completely separated)
 10- 20            4      0.09
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4684    100.00%
Overall                   0.09% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    398862           468        970049.87          68.33     100.00
    397199-    175283           468        263636.90          34.51     100.00
    174846-    101694           468        133036.55          21.82     100.00
    101527-     59503           468         77830.64          14.88     100.00
     59422-     35273           468         45429.07          10.05     100.00
     35109-     19372           468         26612.66           6.74      94.66
     19359-      9960           468         14363.32           3.90      55.98
      9951-      5110           468          7333.39           2.17      19.02
      5093-      1309           468          3170.67           0.96       2.56
      1299-    -23949           471         -1545.41          -0.28       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4683        153892.13          16.30      67.18
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           468        478740.20          43.78       86.32
      1.87-      1.60           468        222246.81          25.87       80.98
      1.60-      1.34           468        230222.69          22.44       85.04
      1.34-      1.22           468        105801.88          14.27       68.59
      1.22-      1.10           468        174576.02          20.08       80.77
      1.10-      1.02           468        112770.75          13.53       82.48
      1.02-      0.93           468         67103.30           7.69       57.26
      0.93-      0.87           468         53437.03           6.33       48.50
      0.87-      0.82           468         61652.13           5.61       47.01
      0.82-      0.71           471         33144.47           3.46       35.03
------------------------------------------------------------------------------------
      6.42-      0.71          4683        153892.13          16.30       67.18
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:13:24 2017
Sorting 4683 observations
91 unique observations with >     7.00 F2/sig(F2)
4683 observations in 10 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
Total number of frames 863
Maximum number of 91 frame scales suggested for reliable scaling
Glued frame scales: 10 frame = 1 scale
4683 observations in 10 runs
Run #  start #  end #  total #
    1       0      10      11
    2       0      10      22
    3       0      11      34
    4       0       6      41
    5       0       6      48
    6       0      10      59
    7       0      10      70
    8       0       9      80
    9       0       4      85
   10       0       7      93
Total number of frames 93
Number of detector regions 16
Observations within the detector region: min=133 (region #14), max=462 (region #4), average=292.7
2477 observations >     7.00 F2/sig(F2)
2477 observations in 10 runs
Run #  start #  end #  total #
    1       0      10      11
    2       0      10      22
    3       0      11      34
    4       0       6      41
    5       0       6      48
    6       0      10      59
    7       0      10      70
    8       0       9      80
    9       0       4      85
   10       0       7      93
Total number of frames 93
Observations within the detector region: min=70 (region #14), max=250 (region #9), average=154.8
Removing 'redundancy=1' reflections
Average redundancy: 22.7 (Out of 2477 removed 6 = 2471, unique = 109)
2471 observations in 10 runs
Run #  start #  end #  total #
    1       0      10      11
    2       0      10      22
    3       0      11      34
    4       0       6      41
    5       0       6      48
    6       0      10      59
    7       0      10      70
    8       0       9      80
    9       0       4      85
   10       0       7      93
Total number of frames 93
Observations within the detector region: min=70 (region #14), max=249 (region #5), average=154.4
109 unique data precomputed (should be 109)
109 unique data with 2471 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 22.7 (Out of 2471 removed 0 = 2471, unique = 109)
109 unique data precomputed (should be 109)
109 unique data with 2471 observations
RMS deviation of equivalent data = 0.51643
Rint = 0.26718
10 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.23924,  wR=   0.46880
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.27387,  wR=   0.45985,  Acormin=0.540,  Acormax=1.668, Acor_av=0.892
 F test:    Probability=0.000, F=     0.761
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.27399,  wR=   0.45836,  Acormin=0.485,  Acormax=1.690, Acor_av=0.888
 F test:    Probability=0.000, F=     0.760
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.24142,  wR=   0.41214,  Acormin=0.313,  Acormax=2.741, Acor_av=0.791
 F test:    Probability=0.000, F=     0.976
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23751,  wR=   0.40744,  Acormin=0.233,  Acormax=2.739, Acor_av=0.786
 F test:    Probability=0.570, F=     1.007
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.25000,  wR=   0.41720,  Acormin=0.242,  Acormax=2.821, Acor_av=0.703
 F test:    Probability=0.000, F=     0.906
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.21846,  wR=   0.37772,  Acormin=0.252,  Acormax=3.396, Acor_av=0.769
 F test:    Probability=1.000, F=     1.186
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.21502,  wR=   0.37454,  Acormin=0.225,  Acormax=3.359, Acor_av=0.766
 F test:    Probability=1.000, F=     1.222
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.22524,  wR=   0.38352,  Acormin=0.168,  Acormax=3.136, Acor_av=0.706
 F test:    Probability=0.994, F=     1.110
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.32599,  wR=   0.47459,  Acormin=-0.167,  Acormax=2.899, Acor_av=0.385
 F test:    Probability=0.000, F=     0.528
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.24346,  wR=   0.36901,  Acormin=-0.039,  Acormax=2.749, Acor_av=0.636
 F test:    Probability=0.000, F=     0.948
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.27379,  wR=   0.38904,  Acormin=-0.183,  Acormax=2.247, Acor_av=0.532
 F test:    Probability=0.000, F=     0.748
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.20804,  wR=   0.33500,  Acormin=0.010,  Acormax=0.240, Acor_av=0.062
 F test:    Probability=1.000, F=     1.292
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.20520,  wR=   0.33058,  Acormin=0.010,  Acormax=0.240, Acor_av=0.063
 F test:    Probability=1.000, F=     1.322
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.20032,  wR=   0.32433,  Acormin=0.009,  Acormax=0.243, Acor_av=0.064
 F test:    Probability=1.000, F=     1.378

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.28720
There are 93 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00402
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 121 pars with 7381 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.51643
Using Levenberg-Marquardt:    0.00010
New wR=   0.31109
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26718 with corrections    0.21731
Rint for all data:        0.28720 with corrections    0.23393
5 observations identified as outliers and rejected
Cycle 2
wR=   0.27073
Using Levenberg-Marquardt:    0.00001
New wR=   0.25406
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.24809 with corrections    0.19215
Rint for all data:        0.28720 with corrections    0.21860
7 observations identified as outliers and rejected
Cycle 3
wR=   0.24018
Using Levenberg-Marquardt:    0.00000
New wR=   0.23024
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.24027 with corrections    0.17098
Rint for all data:        0.28720 with corrections    0.20425
5 observations identified as outliers and rejected
Cycle 4
wR=   0.22138
Using Levenberg-Marquardt:    0.00000
New wR=   0.21727
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.23703 with corrections    0.16226
Rint for all data:        0.28720 with corrections    0.19972
8 observations identified as outliers and rejected
Cycle 5
wR=   0.20115
Using Levenberg-Marquardt:    0.00000
New wR=   0.20081
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.22981 with corrections    0.15150
Rint for all data:        0.28720 with corrections    0.19671
3 observations identified as outliers and rejected
Final wR=   0.20081
Final frame scales: Min=  0.5251 Max=  1.5336
Final detector scales: Min=  0.9191 Max=  1.0329
Final absorption correction factors: Amin=  0.4602 Amax=  1.6602
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-18850.9102 max=4692986.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=343.8358 max=29028.1094

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/10 frame:2/111
4683 reflections read from tmp file
1028 reflections are rejected (1020 as outliers, 8 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      4      6      8      8     11      5      8      8    141

Initial Chi^2=   2.32818
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.98390
Current error model SIG(F2)^2 = 291.91*I_RAW +  47.16*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.99050
Current error model SIG(F2)^2 = 271.16*I_RAW +  65.43*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99803
Current error model SIG(F2)^2 = 264.59*I_RAW +  69.84*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99954
Current error model SIG(F2)^2 = 263.10*I_RAW +  70.94*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99989
Current error model SIG(F2)^2 = 262.75*I_RAW +  71.20*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99989
Final error model SIG(F2)^2 = 262.75*I_RAW +  71.20*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4692986-    358563           468        819538.76          27.64     100.00
    357698-    158772           468        236857.74          14.10     100.00
    158691-     92274           468        117506.30           9.38     100.00
     92169-     52622           468         72562.36           7.01      98.93
     52586-     31735           468         41205.41           4.89      91.45
     31718-     18962           468         24939.70           3.83      68.59
     18932-      9931           468         14164.81           2.70      30.98
      9926-      4787           468          7108.44           1.79       5.13
      4773-      1233           468          3009.44           1.08       0.64
      1233-    -18851           471         -1510.16          -0.34       0.00
------------------------------------------------------------------------------------
   4692986-    -18851          4683        133451.77           7.20      59.53
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           468        408842.86          18.15       82.91
      1.87-      1.60           468        211365.93          10.98       74.36
      1.60-      1.34           468        193936.16           9.70       77.14
      1.34-      1.22           468         92205.64           6.34       62.18
      1.22-      1.10           468        150693.66           8.72       76.28
      1.10-      1.02           468         96007.30           6.20       70.09
      1.02-      0.93           468         58122.81           3.79       48.72
      0.93-      0.87           468         45430.08           3.20       42.09
      0.87-      0.82           468         49325.10           2.95       35.47
      0.82-      0.71           471         29256.04           2.04       26.33
------------------------------------------------------------------------------------
      6.42-      0.71          4683        133451.77           7.20       59.53
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           468        408842.86          18.15       82.91
      6.42-      1.60           936        310104.40          14.56       78.63
      6.42-      1.34          1404        271381.65          12.94       78.13
      6.42-      1.22          1872        226587.65          11.29       74.15
      6.42-      1.10          2340        211408.85          10.78       74.57
      6.42-      1.02          2808        192175.26          10.01       73.82
      6.42-      0.93          3276        173024.91           9.13       70.24
      6.42-      0.87          3744        157075.56           8.38       66.72
      6.42-      0.82          4212        145103.28           7.78       63.25
      6.42-      0.71          4683        133451.77           7.20       59.53
------------------------------------------------------------------------------------
      6.42-      0.71          4683        133451.77           7.20       59.53
 
Scale applied to data: s=0.213 (maximum obs:4692986.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.197; Rsigma      0.079:  data 4683  -> merged 208
With outlier rejection...
Rint      0.167; Rsigma      0.080:  data 4648  -> merged 208
Rejected total: 35, method kkm 10, method Blessing 25

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713783, 6.428370


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.86 -    2.14       15       16    24.27    93.75      364
   2.08 -    1.60       16       16    38.06   100.00      609
   1.55 -    1.29       16       16    34.19   100.00      547
   1.29 -    1.18       16       16    33.94   100.00      543
   1.17 -    1.07       16       16    27.63   100.00      442
   1.06 -    0.97       16       16    29.44   100.00      471
   0.97 -    0.93       16       16    21.88   100.00      350
   0.93 -    0.88       16       16    19.81   100.00      317
   0.88 -    0.85       16       16    21.88   100.00      350
   0.84 -    0.80       19       19    18.84   100.00      358
 ---------------------------------------------------------------
  12.86 -    0.80      162      163    26.86    99.39     4351
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:13:23 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865617   3.870244  12.855610  90.0280  90.0301  89.9932 

    4651 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.16


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2322   2335   2289   2336   3473   3109   3118   4651


N (int>3sigma) =      0   1378   1405   1481   1228   2132   1842   1848   2766


Mean intensity =    0.0   37.1   36.7   24.8   16.0   32.9   35.4   35.6   35.0


Mean int/sigma =    0.0    7.5    7.4    6.5    4.6    7.2    7.2    7.2    7.2

Lattice type: P chosen          Volume:       192.33

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.870   12.856   89.97   89.97   89.99 

Niggli form:     a.a =    14.943      b.b =    14.979      c.c =   165.267
                 b.c =     0.024      a.c =     0.026      a.b =     0.002 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.051    TETRAGONAL P-lattice R(int) = 0.167 [  4366] Vol =    192.3
Cell:    3.866   3.870  12.856   89.97   89.97   89.99    Volume:       192.33
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.051  ORTHORHOMBIC C-lattice R(int) = 0.167 [  4324] Vol =    384.7
Cell:    5.470   5.470  12.856   90.00   89.96   89.93    Volume:       384.66
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.036  ORTHORHOMBIC P-lattice R(int) = 0.166 [  4304] Vol =    192.3
Cell:    3.866   3.870  12.856   89.97   89.97   89.99    Volume:       192.33
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.036    MONOCLINIC C-lattice R(int) = 0.165 [  4091] Vol =    192.3
Cell:    5.470   5.470  12.856   90.00   90.04   90.07    Volume:       384.66
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.036    MONOCLINIC C-lattice R(int) = 0.165 [  4091] Vol =    192.3
Cell:    5.470   5.470  12.856   90.00   90.04   89.93    Volume:       384.66
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.024    MONOCLINIC P-lattice R(int) = 0.164 [  4076] Vol =    192.3
Cell:    3.866   3.870  12.856   90.03   90.03   89.99    Volume:       192.33
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.036    MONOCLINIC P-lattice R(int) = 0.163 [  4121] Vol =    192.3
Cell:    3.866  12.856   3.870   89.97   90.01   90.03    Volume:       192.33
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.026    MONOCLINIC P-lattice R(int) = 0.163 [  4072] Vol =    192.3
Cell:    3.870   3.866  12.856   90.03   90.03   89.99    Volume:       192.33
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.158 [  3683] Vol =    192.3
Cell:    3.866   3.870  12.856   89.97   89.97   89.99    Volume:       192.33
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2322   2335   2289   2336   3473   3118   3109   4651


N (int>3sigma) =      0   1378   1405   1481   1228   2132   1848   1842   2766


Mean intensity =    0.0   37.1   36.7   24.8   16.0   32.9   35.6   35.4   35.0


Mean int/sigma =    0.0    7.5    7.4    6.5    4.6    7.2    7.2    7.2    7.2


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.030 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        51    80   122    34   754   711   721   491
 N I>3s   30    49     0     0   554   456   434   283
 <I>    68.4  56.9   0.2   0.0  34.6  42.6  20.8  31.5
 <I/s>   9.0   9.8   0.2   0.1   8.9   9.1   5.6   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.167     4255
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.168     4328

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865617   3.870244  12.855610  89.9720  89.9699  89.9932
ZERR    1.00   0.000498   0.000532   0.001796   0.0112   0.0109   0.0108
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2855123-  240899      687      660       26   25.4    656541.88    23.92    0.139    0.177
   236524-   95719      725      721       26   27.7    143642.18    10.39    0.189    0.242
    93975-   45985      636      633       26   24.3     68925.98     6.71    0.226    0.305
    43978-   24937      642      642       26   24.7     33040.64     4.10    0.294    0.361
    24630-   12451      576      576       26   22.2     17766.03     2.99    0.324    0.408
    11733-    5255      480      480       26   18.5      7815.85     1.71    0.384    0.525
     5199-    1054      551      551       26   21.2      2723.32     0.82    0.708    1.317
     1013-   -5778      386      385       26   14.8       219.19     0.10    0.970    3.774
------------------------------------------------------------------------------------------
  2855123-   -5778     4683     4648      208   22.3    132808.88     7.14    0.167    0.214
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      766      754       26            29.0    348175.48    16.00    0.142    0.184     0.038
1.67-1.26      910      901       26            34.7    143672.50     8.02    0.152    0.177     0.073
1.26-1.07      803      799       26            30.7    124388.26     7.35    0.187    0.257     0.090
1.07-0.94      697      693       26            26.7     88788.29     5.48    0.213    0.258     0.121
0.94-0.88      554      553       26            21.3     50354.57     3.42    0.244    0.326     0.184
0.87-0.81      544      542       26            20.8     46813.03     2.81    0.180    0.215     0.191
0.81-0.76      290      289       26            11.1     23439.29     1.76    0.309    0.402     0.320
0.76-0.71      119      117       26             4.5     37720.07     2.66    0.174    0.209     0.255
------------------------------------------------------------------------------------------------------
 inf-0.71     4683     4648      208            22.3    132808.88     7.14    0.167    0.214     0.080
 inf-0.80     4383     4351      162            26.9    139983.73     7.48    0.166    0.211     0.076
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      754       27       26   96.3     29.0    348175.48    85.23    0.142    0.007
1.67-1.26      901       26       26  100.0     34.7    143672.50    47.75    0.152    0.013
1.26-1.07      799       26       26  100.0     30.7    124388.26    41.12    0.187    0.020
1.07-0.94      693       26       26  100.0     26.7     88788.29    28.93    0.213    0.026
0.94-0.88      553       26       26  100.0     21.3     50354.57    16.25    0.244    0.044
0.87-0.81      542       26       26  100.0     20.8     46813.03    12.42    0.180    0.043
0.81-0.76      289       26       26  100.0     11.1     23439.29     6.45    0.309    0.118
0.76-0.71      117       36       26   72.2      4.5     37720.07     6.75    0.174    0.120
--------------------------------------------------------------------------------------------
 inf-0.71     4648      219      208   95.0     22.3    132808.88    38.42    0.167    0.022
 inf-0.80     4351      163      162   99.4     26.9    139983.73    40.59    0.166    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:15:36 2017)
ID: 2156; threads 26; handles 891; mem 411236.00 (811488.00)kB; time: 2d 22h 40m 19s

MEMORY INFO: Memory PF:978.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:403.5,peak PF: 507.8, WS: 225.2, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:15:36 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000022    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000025    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
      3.86872 (    0.00050 )     3.86925 (    0.00053 )    12.88557 (    0.00179 )
     89.93104 (    0.01125 )    89.70881 (    0.01083 )    89.99474 (    0.01080 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_crystal.ini_report)
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DELETE INFO: Deleting rrprof file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:15:36 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000022    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000025    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033669   -0.000003    0.000006   (  0.000008    0.000006    0.000002 )
      -0.000003    0.033587    0.000005   (  0.000006    0.000009    0.000002 )
       0.000006    0.000005    0.003044   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(18)       
      89.931(11) 89.709(11) 89.995(11)  
      V = 192.88(4) 
    unit cell:
       3.8678(2)  3.8678(2) 12.8567(17)       
      90.0       90.0       90.0        
      V = 192.33(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.069)   |    0.730 ( 0.064)   |    3.387 ( 1.198)   |
  2.51- 1.91  |         8    |    0.973 ( 0.163)   |    0.718 ( 0.064)   |    2.729 ( 0.488)   |
  1.91- 1.71  |         8    |    1.017 ( 0.219)   |    0.662 ( 0.127)   |    3.325 ( 0.650)   |
  1.71- 1.67  |         8    |    0.982 ( 0.300)   |    0.651 ( 0.151)   |    2.287 ( 1.240)   |
  1.60- 1.43  |         8    |    1.234 ( 0.298)   |    0.695 ( 0.085)   |    3.579 ( 1.442)   |
  1.43- 1.33  |         8    |    1.253 ( 0.404)   |    0.667 ( 0.130)   |    4.162 ( 1.288)   |
  1.33- 1.20  |         8    |    1.955 ( 0.576)   |    0.764 ( 0.121)   |    3.310 ( 0.468)   |
  1.20- 1.14  |         8    |    1.877 ( 0.529)   |    0.752 ( 0.197)   |    3.499 ( 1.499)   |
  1.14- 1.04  |         8    |    1.555 ( 0.457)   |    0.590 ( 0.069)   |    2.961 ( 1.664)   |
  1.04- 0.80  |        12    |    1.742 ( 0.814)   |    0.610 ( 0.122)   |    2.800 ( 1.099)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        84    |    1.366 ( 0.600)   |    0.680 ( 0.132)   |    3.185 ( 1.272)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 2.52  |         7    |    1.543 ( 0.489)   |    0.792 ( 0.074)   |    1.955 ( 1.115)   |
  2.52- 2.30  |         7    |    1.894 ( 0.565)   |    0.756 ( 0.075)   |    2.909 ( 0.439)   |
  2.30- 1.94  |         7    |    1.985 ( 0.433)   |    0.773 ( 0.093)   |    2.859 ( 0.891)   |
  1.88- 1.69  |         7    |    2.415 ( 0.481)   |    0.802 ( 0.052)   |    2.780 ( 1.084)   |
  1.68- 1.60  |         7    |    2.268 ( 0.681)   |    0.753 ( 0.151)   |    2.892 ( 0.705)   |
  1.60- 1.44  |         7    |    2.268 ( 0.523)   |    0.707 ( 0.147)   |    2.740 ( 1.337)   |
  1.43- 1.34  |         7    |    1.957 ( 0.603)   |    0.629 ( 0.124)   |    1.895 ( 0.971)   |
  1.26- 1.14  |         7    |    2.077 ( 0.508)   |    0.720 ( 0.114)   |    2.133 ( 0.631)   |
  1.14- 1.10  |         7    |    2.157 ( 0.702)   |    0.759 ( 0.070)   |    1.653 ( 0.981)   |
  1.06- 0.91  |         8    |    1.894 ( 0.375)   |    0.722 ( 0.101)   |    1.975 ( 1.127)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 0.91  |        71    |    2.044 ( 0.592)   |    0.741 ( 0.115)   |    2.374 ( 1.074)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 11 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_1.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.rpb
PROFFITPEAK info: 75 peaks in the peak location table
UB fit with 21 obs out of 25 (total:25,skipped:0) (84.00%)
   UB - matrix:
       0.094832    0.057673   -0.043939   (  0.001270    0.000389    0.000143 )
      -0.067383   -0.138378   -0.029558   (  0.000611    0.000187    0.000069 )
      -0.140356    0.104854   -0.015189   (  0.001847    0.000566    0.000208 )
   M - matrix:
       0.033233    0.000077   -0.000043   (  0.000577    0.000240    0.000073 )
       0.000077    0.033469   -0.000037   (  0.000240    0.000137    0.000032 )
      -0.000043   -0.000037    0.003035   (  0.000073    0.000032    0.000015 )
    unit cell:
       3.89(2)  3.877(16) 12.88(5)       
      89.8(3)  89.8(4)    90.1(4)  
      V = 194(2) 
UB fit with 21 obs out of 25 (total:25,skipped:0) (84.00%)
   UB - matrix:
       0.094832    0.057673   -0.043939   (  0.001270    0.000389    0.000143 )
      -0.067383   -0.138378   -0.029558   (  0.000611    0.000187    0.000069 )
      -0.140356    0.104854   -0.015189   (  0.001847    0.000566    0.000208 )
   M - matrix:
       0.033233    0.000077   -0.000043   (  0.000577    0.000240    0.000073 )
       0.000077    0.033469   -0.000037   (  0.000240    0.000137    0.000032 )
      -0.000043   -0.000037    0.003035   (  0.000073    0.000032    0.000015 )
    unit cell:
       3.89(2)  3.877(16) 12.88(5)       
      89.8(3)  89.8(4)    90.1(4)  
      V = 194(2) 
OTKP changes: 17 1 1 1 
OTKP changes: 17 1 1 1 
   UB - matrix:
       0.093920    0.057929   -0.043978   (  0.000926    0.000319    0.000126 )
      -0.068384   -0.137974   -0.029599   (  0.000627    0.000216    0.000085 )
      -0.141749    0.105470   -0.015132   (  0.001546    0.000532    0.000210 )
   M - matrix:
       0.033590   -0.000074    0.000039   (  0.000479    0.000209    0.000060 )
      -0.000074    0.033516   -0.000060   (  0.000209    0.000132    0.000031 )
       0.000039   -0.000060    0.003039   (  0.000060    0.000031    0.000014 )
UB fit with 25 obs out of 25 (total:25,skipped:0) (100.00%)
    unit cell:
       3.87(2)  3.874(14) 12.87(4)       
      89.7(3)  90.2(3)    89.9(3)  
      V = 193(1) 
UB fit with 25 obs out of 25 (total:25,skipped:0) (100.00%)
   UB - matrix:
       0.093920    0.057929   -0.043978   (  0.000926    0.000319    0.000126 )
      -0.068384   -0.137974   -0.029599   (  0.000627    0.000216    0.000085 )
      -0.141749    0.105470   -0.015132   (  0.001546    0.000532    0.000210 )
   M - matrix:
       0.033590   -0.000074    0.000039   (  0.000479    0.000209    0.000060 )
      -0.000074    0.033516   -0.000060   (  0.000209    0.000132    0.000031 )
       0.000039   -0.000060    0.003039   (  0.000060    0.000031    0.000014 )
    unit cell:
       3.87(2)  3.874(14) 12.87(4)       
      89.7(3)  90.2(3)    89.9(3)  
      V = 193(1) 
OTKP changes: 18 1 1 1 
OTKP changes: 18 1 1 1 
25 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_11"
Run 11 Omega scan: (-20.000 - 5.000,25 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
HKL list info: 252 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -98.94 ph=      0.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.rpb
16 of 48 peaks identified as outliers and rejected
32 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
32 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11.tabbin file
32 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 3.21  |         3    |    1.367 ( 0.060)   |    0.728 ( 0.087)   |    2.070 ( 1.223)   |
  2.88- 2.48  |         3    |    1.532 ( 0.152)   |    0.713 ( 0.095)   |    2.560 ( 1.118)   |
  2.14- 1.93  |         3    |    2.111 ( 0.334)   |    0.775 ( 0.112)   |    3.043 ( 1.322)   |
  1.92- 1.87  |         3    |    1.926 ( 0.309)   |    0.768 ( 0.087)   |    2.600 ( 1.667)   |
  1.85- 1.83  |         3    |    2.164 ( 0.114)   |    0.855 ( 0.040)   |    2.385 ( 1.110)   |
  1.65- 1.60  |         3    |    2.080 ( 0.364)   |    0.730 ( 0.066)   |    2.837 ( 0.759)   |
  1.60- 1.42  |         3    |    2.349 ( 0.324)   |    0.834 ( 0.111)   |    2.874 ( 0.449)   |
  1.34- 1.26  |         3    |    2.168 ( 0.072)   |    0.780 ( 0.158)   |    3.682 ( 0.541)   |
  1.23- 1.18  |         3    |    2.150 ( 0.493)   |    0.736 ( 0.032)   |    2.036 ( 0.920)   |
  1.17- 1.06  |         5    |    2.198 ( 0.784)   |    0.819 ( 0.134)   |    1.948 ( 0.970)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 1.06  |        32    |    2.016 ( 0.500)   |    0.777 ( 0.112)   |    2.563 ( 1.179)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.094363    0.056768   -0.044004   (  0.000292    0.000098    0.000037 )
      -0.067958   -0.138891   -0.029605   (  0.000248    0.000083    0.000032 )
      -0.141590    0.105078   -0.015379   (  0.000200    0.000067    0.000026 )
   M - matrix:
       0.033570   -0.000082    0.000037   (  0.000086    0.000046    0.000016 )
      -0.000082    0.033555   -0.000002   (  0.000046    0.000029    0.000008 )
       0.000037   -0.000002    0.003049   (  0.000016    0.000008    0.000004 )
    unit cell:
       3.871(4)  3.872(3) 12.845(12)       
      89.99(7)  90.21(8)  89.86(7)   
      V = 192.5(3) 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
OTKP changes: 32 1 1 1 
   No constraint
   UB - matrix:
       0.095069    0.057070   -0.043947   (  0.000221    0.000074    0.000028 )
      -0.068086   -0.138981   -0.029600   (  0.000243    0.000082    0.000031 )
      -0.141301    0.105153   -0.015312   (  0.000139    0.000047    0.000018 )
   M - matrix:
       0.033640    0.000030    0.000001   (  0.000066    0.000041    0.000013 )
       0.000030    0.033630   -0.000004   (  0.000041    0.000026    0.000006 )
       0.000001   -0.000004    0.003042   (  0.000013    0.000006    0.000003 )
   Constraint
   UB - matrix:
       0.095069    0.057070   -0.043947   (  0.000221    0.000074    0.000028 )
      -0.068086   -0.138981   -0.029600   (  0.000243    0.000082    0.000031 )
      -0.141301    0.105153   -0.015312   (  0.000139    0.000047    0.000018 )
   M - matrix:
       0.033663    0.000000    0.000000   (  0.000018    0.000000    0.000000 )
       0.000000    0.033663    0.000000   (  0.000000    0.000018    0.000000 )
       0.000000    0.000000    0.003042   (  0.000000    0.000000    0.000002 )
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
    unit cell:
       3.867(3)  3.868(3) 12.860(10)       
      89.98(6)  90.01(6)  90.05(6)   
      V = 192.4(2) 
    unit cell:
       3.8671(10)  3.8671(10) 12.863(5)       
      90.0        90.0        90.0      
      V = 192.36(11) 

*** 3D peak analysis started - run 11 (2nd cycle) ***
Run 11 Omega scan: (-20.000 - 5.000,25 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
HKL list info: 254 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -98.94 ph=      0.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.rpb
17 of 51 peaks identified as outliers and rejected
34 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
34 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11.tabbin file
34 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 3.22  |         3    |    1.365 ( 0.058)   |    0.722 ( 0.083)   |    1.923 ( 1.109)   |
  2.87- 2.47  |         3    |    1.531 ( 0.153)   |    0.710 ( 0.097)   |    2.539 ( 1.146)   |
  2.14- 1.92  |         3    |    2.021 ( 0.208)   |    0.854 ( 0.007)   |    2.044 ( 0.925)   |
  1.91- 1.85  |         3    |    1.846 ( 0.306)   |    0.728 ( 0.053)   |    3.421 ( 0.749)   |
  1.85- 1.66  |         3    |    2.315 ( 0.207)   |    0.816 ( 0.090)   |    2.836 ( 1.427)   |
  1.66- 1.60  |         3    |    2.174 ( 0.385)   |    0.776 ( 0.082)   |    2.813 ( 1.457)   |
  1.60- 1.42  |         3    |    1.970 ( 0.259)   |    0.833 ( 0.109)   |    2.708 ( 0.685)   |
  1.34- 1.26  |         3    |    1.953 ( 0.411)   |    0.820 ( 0.111)   |    3.792 ( 0.450)   |
  1.23- 1.17  |         3    |    2.164 ( 0.468)   |    0.729 ( 0.024)   |    2.040 ( 0.943)   |
  1.17- 0.91  |         7    |    2.251 ( 0.744)   |    0.779 ( 0.152)   |    1.796 ( 0.864)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.91  |        34    |    1.993 ( 0.519)   |    0.777 ( 0.110)   |    2.497 ( 1.192)   |

Optimal grid size for profile fitting: 15 x 15


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.5  |       149    |    1.432 ( 0.530)   |    0.819 ( 0.089)   |    3.250 ( 1.009)   |
 12.6-18.0  |       149    |    1.619 ( 0.639)   |    0.825 ( 0.093)   |    3.256 ( 1.015)   |
 18.0-22.6  |       149    |    1.580 ( 0.701)   |    0.789 ( 0.110)   |    3.134 ( 1.011)   |
 22.6-25.5  |       149    |    1.640 ( 0.671)   |    0.752 ( 0.118)   |    2.948 ( 1.046)   |
 25.5-28.2  |       149    |    1.610 ( 0.643)   |    0.715 ( 0.097)   |    2.941 ( 1.056)   |
 28.3-31.6  |       149    |    1.700 ( 0.650)   |    0.698 ( 0.108)   |    2.829 ( 1.026)   |
 31.6-34.4  |       149    |    1.530 ( 0.695)   |    0.668 ( 0.121)   |    2.901 ( 1.088)   |
 34.4-37.4  |       149    |    1.642 ( 0.635)   |    0.668 ( 0.122)   |    2.827 ( 1.155)   |
 37.4-41.4  |       149    |    1.674 ( 0.681)   |    0.632 ( 0.122)   |    2.774 ( 1.181)   |
 41.5-49.7  |       148    |    1.528 ( 0.613)   |    0.582 ( 0.107)   |    2.517 ( 1.058)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1489    |    1.596 ( 0.652)   |    0.715 ( 0.134)   |    2.938 ( 1.088)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0016 b=0.95
 e2 dimension: a=-0.0112 b=1.35
 e3 dimension: a=-0.0046 b=1.20

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3249 lp-corr:      2032
Maximum peak integral for reflections I/sig<=    100 - raw:    367142 lp-corr:     92747
Maximum peak integral for reflections I/sig<=  10000 - raw:    769277 lp-corr:    239490
PROFFITPEAK - Finished at Mon May 08 21:15:45 2017
PROFFITMAIN - Started at Mon May 08 21:15:45 2017
OTKP changes: 1479 2 9 8 
OTKP changes: 1479 2 9 8 
OTKP changes: 1479 2 9 8 
   No constraint
   UB - matrix:
       0.095033    0.057497   -0.043839   (  0.000022    0.000021    0.000008 )
      -0.067702   -0.138510   -0.029767   (  0.000023    0.000023    0.000008 )
      -0.141416    0.105061   -0.015241   (  0.000021    0.000020    0.000007 )
   M - matrix:
       0.033613   -0.000016    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000016    0.033529    0.000001   (  0.000006    0.000008    0.000002 )
       0.000005    0.000001    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095033    0.057497   -0.043839   (  0.000022    0.000021    0.000008 )
      -0.067702   -0.138510   -0.029767   (  0.000023    0.000023    0.000008 )
      -0.141416    0.105061   -0.015241   (  0.000021    0.000020    0.000007 )
   M - matrix:
       0.033577    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033577    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000000 )
UB fit with 1480 obs out of 1489 (total:1489,skipped:0) (99.40%)
    unit cell:
       3.8688(5)  3.8737(5) 12.8641(17)       
      90.006(10) 90.026(10) 89.973(10)  
      V = 192.78(4) 
    unit cell:
       3.87102(13)  3.87102(13) 12.8654(10)       
      90.0         90.0         90.0        
      V = 192.785(18) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed

*** 3D integration started - run 11 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -98.94 ph=      0.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
UB fit with 33 obs out of 34 (total:34,skipped:0) (97.06%)
   UB - matrix:
       0.094729    0.056902   -0.043986   (  0.000213    0.000075    0.000033 )
      -0.067940   -0.138933   -0.029607   (  0.000200    0.000070    0.000031 )
      -0.141410    0.105038   -0.015390   (  0.000183    0.000064    0.000028 )
   M - matrix:
       0.033586   -0.000024    0.000021   (  0.000071    0.000038    0.000013 )
      -0.000024    0.033573   -0.000006   (  0.000038    0.000025    0.000007 )
       0.000021   -0.000006    0.003048   (  0.000013    0.000007    0.000004 )
    unit cell:
       3.870(3)  3.871(3) 12.847(9)       
      89.97(6)  90.12(6)  89.96(6)  
      V = 192.5(2) 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
   No constraint
   UB - matrix:
       0.095470    0.057010   -0.043907   (  0.000303    0.000105    0.000047 )
      -0.067659   -0.138844   -0.029548   (  0.000230    0.000080    0.000036 )
      -0.141003    0.104978   -0.015318   (  0.000204    0.000071    0.000032 )
   M - matrix:
       0.033574    0.000035   -0.000033   (  0.000087    0.000045    0.000017 )
       0.000035    0.033548   -0.000009   (  0.000045    0.000029    0.000008 )
      -0.000033   -0.000009    0.003036   (  0.000017    0.000008    0.000005 )
   Constraint
   UB - matrix:
       0.095470    0.057010   -0.043907   (  0.000303    0.000105    0.000047 )
      -0.067659   -0.138844   -0.029548   (  0.000230    0.000080    0.000036 )
      -0.141003    0.104978   -0.015318   (  0.000204    0.000071    0.000032 )
   M - matrix:
       0.033599    0.000000    0.000000   (  0.000017    0.000000    0.000000 )
       0.000000    0.033599    0.000000   (  0.000000    0.000017    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000003 )
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
    unit cell:
       3.871(4)  3.873(3) 12.874(13)       
      89.95(7)  89.81(8)  90.06(7)   
      V = 193.0(3) 
    unit cell:
       3.8721(10)  3.8721(10) 12.872(6)       
      90.0        90.0        90.0      
      V = 192.99(11) 
Run 11 Omega scan: (-20.000 - 5.000,25 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
HKL list info: 298 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 11) *******
   No constraint
   UB - matrix:
       0.095470    0.057010   -0.043907   (  0.000303    0.000105    0.000047 )
      -0.067659   -0.138844   -0.029548   (  0.000230    0.000080    0.000036 )
      -0.141003    0.104978   -0.015318   (  0.000204    0.000071    0.000032 )
   M - matrix:
       0.033574    0.000035   -0.000033   (  0.000087    0.000045    0.000017 )
       0.000035    0.033548   -0.000009   (  0.000045    0.000029    0.000008 )
      -0.000033   -0.000009    0.003036   (  0.000017    0.000008    0.000005 )
   Constraint
   UB - matrix:
       0.095470    0.057010   -0.043907   (  0.000303    0.000105    0.000047 )
      -0.067659   -0.138844   -0.029548   (  0.000230    0.000080    0.000036 )
      -0.141003    0.104978   -0.015318   (  0.000204    0.000071    0.000032 )
   M - matrix:
       0.033599    0.000000    0.000000   (  0.000017    0.000000    0.000000 )
       0.000000    0.033599    0.000000   (  0.000000    0.000017    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000003 )
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
    unit cell:
       3.871(4)  3.873(3) 12.874(13)       
      89.95(7)  89.81(8)  90.06(7)   
      V = 193.0(3) 
    unit cell:
       3.8721(10)  3.8721(10) 12.872(6)       
      90.0        90.0        90.0      
      V = 192.99(11) 
*** End best per run unit cell (run 11) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -98.94 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095088    0.057551   -0.043866   (  0.000022    0.000022    0.000008 )
      -0.067785   -0.138671   -0.029790   (  0.000025    0.000025    0.000009 )
      -0.141533    0.105107   -0.015241   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033668   -0.000004    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000004    0.033589    0.000004   (  0.000006    0.000009    0.000002 )
       0.000005    0.000004    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095088    0.057551   -0.043866   (  0.000022    0.000022    0.000008 )
      -0.067785   -0.138671   -0.029790   (  0.000025    0.000025    0.000009 )
      -0.141533    0.105107   -0.015241   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033633    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033633    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 1480 obs out of 1489 (total:1489,skipped:0) (99.40%)
    unit cell:
       3.8656(5)  3.8702(5) 12.8562(18)       
      90.025(11) 90.029(11) 89.993(11)  
      V = 192.34(4) 
    unit cell:
       3.8678(2)  3.8678(2) 12.8569(17)       
      90.0       90.0       90.0        
      V = 192.34(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.rrpprof
4812 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:15:48 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 5.000,25 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      310     872    1280    1581    1802    2419    3270    4094    4589    4783    4811
Percent      6.4    18.1    26.6    32.9    37.5    50.3    68.0    85.1    95.4    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4808     99.92 (completely separated)
 10- 20            4      0.08
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4812    100.00%
Overall                   0.08% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    394082           481        963698.12          68.03     100.00
    393662-    174500           481        260906.34          34.28     100.00
    174412-    100470           481        132109.60          21.82     100.00
    100398-     58656           481         77145.99          14.86     100.00
     58358-     34656           481         44912.66           9.90     100.00
     34644-     19277           481         26334.82           6.73      94.39
     19250-      9878           481         14254.21           3.89      55.72
      9854-      5089           481          7297.65           2.16      18.71
      5051-      1286           481          3141.65           0.97       2.70
      1281-    -23949           482         -1572.46          -0.28       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4811        152790.77          16.23      67.14
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           481        474430.07          43.38       86.07
      1.87-      1.60           481        209216.91          24.99       80.25
      1.60-      1.34           481        239014.23          23.19       85.03
      1.34-      1.22           481        106742.28          14.53       70.48
      1.22-      1.10           481        172447.36          19.79       80.04
      1.10-      1.02           481        111702.74          13.44       81.91
      1.02-      0.93           481         67426.01           7.71       57.38
      0.93-      0.87           481         53725.96           6.37       48.86
      0.87-      0.82           481         60281.15           5.50       46.36
      0.82-      0.71           482         33169.66           3.46       35.06
------------------------------------------------------------------------------------
      6.42-      0.71          4811        152790.77          16.23       67.14
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:15:48 2017
Sorting 4811 observations
122 unique observations with >     7.00 F2/sig(F2)
4811 observations in 11 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      22     885
Total number of frames 885
Maximum number of 122 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
4811 observations in 11 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       8      50
    5       0       8      59
    6       0      12      72
    7       0      12      85
    8       0      12      98
    9       0       6     105
   10       0       8     114
   11       0       2     117
Total number of frames 117
Number of detector regions 16
Observations within the detector region: min=139 (region #14), max=470 (region #4), average=300.7
2540 observations >     7.00 F2/sig(F2)
2540 observations in 11 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0      12      96
    9       0       6     103
   10       0       8     112
   11       0       2     115
Total number of frames 115
Observations within the detector region: min=72 (region #14), max=253 (region #9), average=158.8
Removing 'redundancy=1' reflections
Average redundancy: 17.3 (Out of 2540 removed 7 = 2533, unique = 146)
2533 observations in 11 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0      12      96
    9       0       6     103
   10       0       8     112
   11       0       2     115
Total number of frames 115
Observations within the detector region: min=72 (region #14), max=252 (region #9), average=158.3
146 unique data precomputed (should be 146)
146 unique data with 2533 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 17.3 (Out of 2533 removed 0 = 2533, unique = 146)
146 unique data precomputed (should be 146)
146 unique data with 2533 observations
RMS deviation of equivalent data = 0.51222
Rint = 0.27117
9 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.24503,  wR=   0.47550
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.26920,  wR=   0.45465,  Acormin=0.567,  Acormax=1.618, Acor_av=0.910
 F test:    Probability=0.000, F=     0.827
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.26837,  wR=   0.45294,  Acormin=0.523,  Acormax=1.633, Acor_av=0.908
 F test:    Probability=0.000, F=     0.831
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.23647,  wR=   0.40365,  Acormin=0.340,  Acormax=2.262, Acor_av=0.848
 F test:    Probability=0.944, F=     1.067
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23344,  wR=   0.39942,  Acormin=0.273,  Acormax=2.287, Acor_av=0.845
 F test:    Probability=0.986, F=     1.094
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.24050,  wR=   0.40523,  Acormin=0.290,  Acormax=2.335, Acor_av=0.784
 F test:    Probability=0.000, F=     0.939
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.22253,  wR=   0.37657,  Acormin=0.255,  Acormax=2.658, Acor_av=0.808
 F test:    Probability=0.987, F=     1.096
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.21975,  wR=   0.37363,  Acormin=0.248,  Acormax=2.632, Acor_av=0.806
 F test:    Probability=0.718, F=     1.024
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.22729,  wR=   0.38179,  Acormin=0.168,  Acormax=2.558, Acor_av=0.750
 F test:    Probability=0.000, F=     0.954
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.30549,  wR=   0.45699,  Acormin=-0.149,  Acormax=2.386, Acor_av=0.456
 F test:    Probability=0.000, F=     0.526
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.24594,  wR=   0.36912,  Acormin=-0.071,  Acormax=2.404, Acor_av=0.647
 F test:    Probability=0.000, F=     0.813
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.28090,  wR=   0.39184,  Acormin=-0.215,  Acormax=1.969, Acor_av=0.534
 F test:    Probability=0.000, F=     0.622
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.21346,  wR=   0.33458,  Acormin=0.010,  Acormax=0.208, Acor_av=0.062
 F test:    Probability=0.958, F=     1.074
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.20626,  wR=   0.32765,  Acormin=0.010,  Acormax=0.222, Acor_av=0.063
 F test:    Probability=0.999, F=     1.145
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.20047,  wR=   0.32128,  Acormin=0.011,  Acormax=0.235, Acor_av=0.064
 F test:    Probability=1.000, F=     1.204

Final absorption model (ne=6, no=0):
   Rint=   0.22253, Acormin=0.255, Acormax=2.658, Acor_av=0.808

Combined refinement in use
Rint:    0.29109
There are 115 active scales (one needs to be fixed)
Refinement control: frame scale #34 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00397
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 165 pars with 13695 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.51222
Using Levenberg-Marquardt:    0.00010
New wR=   0.21272
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.27117 with corrections    0.16538
Rint for all data:        0.29109 with corrections    0.18314
9 observations identified as outliers and rejected
Cycle 2
wR=   0.19067
Using Levenberg-Marquardt:    0.00001
New wR=   0.17678
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.25860 with corrections    0.14139
Rint for all data:        0.29109 with corrections    0.16838
3 observations identified as outliers and rejected
Cycle 3
wR=   0.17291
Using Levenberg-Marquardt:    0.00000
New wR=   0.17043
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.25774 with corrections    0.13721
Rint for all data:        0.29109 with corrections    0.16615
1 observations identified as outliers and rejected
Cycle 4
wR=   0.16892
Using Levenberg-Marquardt:    0.00000
New wR=   0.16869
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.25745 with corrections    0.13669
Rint for all data:        0.29109 with corrections    0.16584
1 observations identified as outliers and rejected
Cycle 5
wR=   0.16914
Using Levenberg-Marquardt:    0.00000
New wR=   0.16874
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.25830 with corrections    0.13634
Rint for all data:        0.29109 with corrections    0.16641
2 observations identified as outliers and rejected
Final wR=   0.16874
Final frame scales: Min=  0.7084 Max=  1.5637
Final detector scales: Min=  0.8806 Max=  1.0000
Final absorption correction factors: Amin=  0.1382 Amax=  1.6312
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-20087.3730 max=3165264.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=299.7205 max=38019.8672

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/11 frame:2/111
4811 reflections read from tmp file
853 reflections are rejected (844 as outliers, 9 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     10     12     17     14     15      2      4     10    192

Initial Chi^2=   2.48941
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.94813
Current error model SIG(F2)^2 = 318.37*I_RAW +  32.82*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98055
Current error model SIG(F2)^2 = 274.92*I_RAW +  63.75*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99706
Current error model SIG(F2)^2 = 264.10*I_RAW +  69.80*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99943
Current error model SIG(F2)^2 = 262.21*I_RAW +  71.10*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99989
Current error model SIG(F2)^2 = 261.84*I_RAW +  71.38*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99989
Final error model SIG(F2)^2 = 261.84*I_RAW +  71.38*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3165264-    337631           481        756799.34          27.62     100.00
    337220-    143885           481        219028.07          13.68     100.00
    143424-     84410           481        106955.68           9.69      99.58
     84347-     48349           481         66493.08           6.86      97.51
     48338-     30128           481         39080.94           4.98      93.14
     30105-     18256           481         23691.73           3.82      67.78
     18256-      9578           481         13706.91           2.74      32.02
      9545-      4401           481          6802.84           1.77       4.99
      4398-      1125           481          2792.47           1.09       0.21
      1119-    -20087           482         -1680.13          -0.34       0.00
------------------------------------------------------------------------------------
   3165264-    -20087          4811        123341.10           7.19      59.51
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           481        378441.91          18.02       82.54
      1.87-      1.60           481        187085.81          10.64       73.80
      1.60-      1.34           481        187042.67          10.02       76.72
      1.34-      1.22           481         87281.75           6.47       64.03
      1.22-      1.10           481        135705.86           8.60       75.68
      1.10-      1.02           481         87631.34           6.18       69.85
      1.02-      0.93           481         55148.54           3.81       48.86
      0.93-      0.87           481         44066.47           3.22       42.41
      0.87-      0.82           481         44872.45           2.91       34.93
      0.82-      0.71           482         26335.88           2.05       26.35
------------------------------------------------------------------------------------
      6.42-      0.71          4811        123341.10           7.19       59.51
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           481        378441.91          18.02       82.54
      6.42-      1.60           962        282763.86          14.33       78.17
      6.42-      1.34          1443        250856.80          12.89       77.69
      6.42-      1.22          1924        209963.04          11.29       74.27
      6.42-      1.10          2405        195111.60          10.75       74.55
      6.42-      1.02          2886        177198.23           9.99       73.77
      6.42-      0.93          3367        159762.56           9.11       70.21
      6.42-      0.87          3848        145300.54           8.37       66.74
      6.42-      0.82          4329        134141.87           7.76       63.20
      6.42-      0.71          4811        123341.10           7.19       59.51
------------------------------------------------------------------------------------
      6.42-      0.71          4811        123341.10           7.19       59.51
 
Scale applied to data: s=0.316 (maximum obs:3165264.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.166; Rsigma      0.082:  data 4811  -> merged 285
With outlier rejection...
Rint      0.149; Rsigma      0.082:  data 4773  -> merged 285
Rejected total: 38, method kkm 20, method Blessing 18

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713789, 6.428442


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    1.87       20       21    26.90    95.24      538
   1.85 -    1.44       21       21    32.86   100.00      690
   1.44 -    1.24       21       21    26.05   100.00      547
   1.23 -    1.14       21       21    24.43   100.00      513
   1.12 -    1.04       21       21    21.62   100.00      454
   1.04 -    0.96       21       21    18.00   100.00      378
   0.96 -    0.92       21       21    15.57   100.00      327
   0.92 -    0.88       21       21    15.86   100.00      333
   0.88 -    0.85       21       21    14.05   100.00      295
   0.85 -    0.80       29       29    13.62   100.00      395
 ---------------------------------------------------------------
  12.87 -    0.80      217      218    20.60    99.54     4470
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:15:49 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865628   3.870168  12.856151  90.0254  90.0295  89.9933 

    4773 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.13


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2383   2395   2360   2389   3569   3190   3201   4773


N (int>3sigma) =      0   1413   1439   1530   1258   2191   1890   1893   2839


Mean intensity =    0.0   39.9   39.7   27.4   17.2   35.7   39.3   39.1   38.7


Mean int/sigma =    0.0    7.4    7.4    6.5    4.6    7.1    7.1    7.1    7.1

Lattice type: P chosen          Volume:       192.34

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.870   12.856   89.97   89.97   89.99 

Niggli form:     a.a =    14.943      b.b =    14.978      c.c =   165.281
                 b.c =     0.022      a.c =     0.026      a.b =     0.002 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.049    TETRAGONAL P-lattice R(int) = 0.149 [  4488] Vol =    192.3
Cell:    3.866   3.870  12.856   89.97   89.97   89.99    Volume:       192.34
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.049  ORTHORHOMBIC C-lattice R(int) = 0.149 [  4446] Vol =    384.7
Cell:    5.470   5.470  12.856   90.00   89.96   89.93    Volume:       384.67
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.034  ORTHORHOMBIC P-lattice R(int) = 0.146 [  4427] Vol =    192.3
Cell:    3.866   3.870  12.856   89.97   89.97   89.99    Volume:       192.34
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.035    MONOCLINIC C-lattice R(int) = 0.148 [  4213] Vol =    192.3
Cell:    5.470   5.470  12.856   90.00   90.04   90.07    Volume:       384.67
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.035    MONOCLINIC C-lattice R(int) = 0.148 [  4213] Vol =    192.3
Cell:    5.470   5.470  12.856   90.00   90.04   89.93    Volume:       384.67
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.022    MONOCLINIC P-lattice R(int) = 0.146 [  4199] Vol =    192.3
Cell:    3.866   3.870  12.856   90.03   90.03   89.99    Volume:       192.34
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.034    MONOCLINIC P-lattice R(int) = 0.145 [  4243] Vol =    192.3
Cell:    3.866  12.856   3.870   89.97   90.01   90.03    Volume:       192.34
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.026    MONOCLINIC P-lattice R(int) = 0.145 [  4194] Vol =    192.3
Cell:    3.870   3.866  12.856   90.03   90.03   89.99    Volume:       192.34
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.141 [  3805] Vol =    192.3
Cell:    3.866   3.870  12.856   89.97   89.97   89.99    Volume:       192.34
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2383   2395   2360   2389   3569   3201   3190   4773


N (int>3sigma) =      0   1413   1439   1530   1258   2191   1893   1890   2839


Mean intensity =    0.0   39.9   39.7   27.4   17.2   35.7   39.1   39.3   38.7


Mean int/sigma =    0.0    7.4    7.4    6.5    4.6    7.1    7.1    7.1    7.1


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.034 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        55    85   124    35   780   737   741   500
 N I>3s   33    52     0     0   574   476   444   290
 <I>    77.3  79.3   0.2   0.0  37.1  46.1  22.2  34.0
 <I/s>   9.2   9.8   0.2   0.2   8.9   9.0   5.6   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.149     4375
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.149     4448

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865628   3.870168  12.856151  89.9746  89.9705  89.9933
ZERR    1.00   0.000491   0.000525   0.001770   0.0111   0.0107   0.0107
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2566003-  249531      652      632       28   22.6    632282.19    24.41    0.123    0.158
   243567-   97156      547      544       28   19.4    157925.84    11.58    0.156    0.204
    96660-   64837      569      562       28   20.1     84025.53     7.99    0.194    0.270
    60145-   36829      436      436       28   15.6     47363.83     5.73    0.198    0.249
    36671-   23977      491      490       28   17.5     29870.80     3.94    0.293    0.341
    23113-   13642      477      477       28   17.0     19067.44     3.30    0.287    0.361
    13594-    7435      415      413       28   14.8     10620.21     2.31    0.314    0.443
     7228-    3513      395      393       28   14.0      5147.03     1.44    0.430    0.589
     3470-     849      456      456       28   16.3      2030.19     0.62    0.800    1.776
      810-   -6558      373      370       33   11.2      -135.99     0.08    0.985    3.900
------------------------------------------------------------------------------------------
  2566003-   -6558     4811     4773      285   16.7    122439.39     7.13    0.149    0.199
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      791      783       28            28.0    313112.43    15.75    0.121    0.162     0.040
1.67-1.28      833      829       28            29.6    148407.34     8.51    0.135    0.158     0.070
1.27-1.12      707      697       28            24.9    119912.77     7.57    0.159    0.206     0.088
1.10-1.02      607      605       28            21.6     87082.33     6.27    0.191    0.256     0.117
1.01-0.93      439      438       28            15.6     58678.75     3.92    0.228    0.256     0.152
0.93-0.88      444      443       28            15.8     40182.55     3.10    0.222    0.304     0.213
0.88-0.84      397      392       28            14.0     53337.35     3.30    0.158    0.179     0.165
0.84-0.78      346      346       28            12.4     24954.63     1.95    0.252    0.340     0.280
0.78-0.76      145      141       29             4.9     28593.27     2.23    0.295    0.302     0.296
0.76-0.71      102       99       32             3.1     28950.89     2.27    0.245    0.289     0.286
------------------------------------------------------------------------------------------------------
 inf-0.71     4811     4773      285            16.7    122439.39     7.13    0.149    0.199     0.082
 inf-0.80     4501     4470      217            20.6    128975.72     7.47    0.147    0.193     0.079
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      783       29       28   96.6     28.0    313112.43    77.94    0.121    0.009
1.67-1.28      829       28       28  100.0     29.6    148407.34    40.47    0.135    0.014
1.27-1.12      697       28       28  100.0     24.9    119912.77    34.01    0.159    0.020
1.10-1.02      605       28       28  100.0     21.6     87082.33    26.89    0.191    0.028
1.01-0.93      438       28       28  100.0     15.6     58678.75    14.93    0.228    0.037
0.93-0.88      443       28       28  100.0     15.8     40182.55    11.51    0.222    0.060
0.88-0.84      392       28       28  100.0     14.0     53337.35    11.31    0.158    0.040
0.84-0.78      346       28       28  100.0     12.4     24954.63     6.92    0.252    0.090
0.78-0.76      141       29       29  100.0      4.9     28593.27     5.04    0.295    0.145
0.76-0.71       99       52       32   61.5      3.1     28950.89     4.57    0.245    0.163
--------------------------------------------------------------------------------------------
 inf-0.71     4773      306      285   93.1     16.7    122439.39    32.30    0.149    0.029
 inf-0.80     4470      218      217   99.5     20.6    128975.72    34.14    0.147    0.021
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095085    0.057553   -0.043867   (  0.000022    0.000022    0.000008 )
      -0.067793   -0.138667   -0.029790   (  0.000025    0.000025    0.000009 )
      -0.141533    0.105107   -0.015241   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033669   -0.000003    0.000006   (  0.000008    0.000006    0.000002 )
      -0.000003    0.033588    0.000004   (  0.000006    0.000009    0.000002 )
       0.000006    0.000004    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095085    0.057553   -0.043867   (  0.000022    0.000022    0.000008 )
      -0.067793   -0.138667   -0.029790   (  0.000025    0.000025    0.000009 )
      -0.141533    0.105107   -0.015241   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033634    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033634    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8656(5)  3.8702(5) 12.8560(18)       
      90.025(11) 90.032(11) 89.995(11)  
      V = 192.34(4) 
    unit cell:
       3.8678(2)  3.8678(2) 12.8570(17)       
      90.0       90.0       90.0        
      V = 192.34(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 5.000,25 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1911.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      620    1744    2560    3162    3604    4838    6540    8188    9178    9566    9622
Percent      6.4    18.1    26.6    32.9    37.5    50.3    68.0    85.1    95.4    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4808     99.92 (completely separated)
 10- 20            4      0.08
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4812    100.00%
Overall                   0.08% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    394082           481        963698.12          68.03     100.00
    393662-    174500           481        260906.34          34.28     100.00
    174412-    100470           481        132109.60          21.82     100.00
    100398-     58656           481         77145.99          14.86     100.00
     58358-     34656           481         44912.66           9.90     100.00
     34644-     19277           481         26334.82           6.73      94.39
     19250-      9878           481         14254.21           3.89      55.72
      9854-      5089           481          7297.65           2.16      18.71
      5051-      1286           481          3141.65           0.97       2.70
      1281-    -23949           482         -1572.46          -0.28       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4811        152790.77          16.23      67.14
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           481        474430.07          43.38       86.07
      1.87-      1.60           481        209216.91          24.99       80.25
      1.60-      1.34           481        239014.23          23.19       85.03
      1.34-      1.22           481        106742.28          14.53       70.48
      1.22-      1.10           481        172447.36          19.79       80.04
      1.10-      1.02           481        111702.74          13.44       81.91
      1.02-      0.93           481         67426.01           7.71       57.38
      0.93-      0.87           481         53725.96           6.37       48.86
      0.87-      0.82           481         60281.15           5.50       46.36
      0.82-      0.71           482         33169.66           3.46       35.06
------------------------------------------------------------------------------------
      6.42-      0.71          4811        152790.77          16.23       67.14
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:15:50 2017
Sorting 4811 observations
92 unique observations with >     7.00 F2/sig(F2)
4811 observations in 11 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      22     885
Total number of frames 885
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 10 frame = 1 scale
4811 observations in 11 runs
Run #  start #  end #  total #
    1       0      10      11
    2       0      10      22
    3       0      11      34
    4       0       6      41
    5       0       6      48
    6       0      10      59
    7       0      10      70
    8       0       9      80
    9       0       4      85
   10       0       7      93
   11       0       2      96
Total number of frames 96
Number of detector regions 16
Observations within the detector region: min=139 (region #14), max=470 (region #4), average=300.7
2540 observations >     7.00 F2/sig(F2)
2540 observations in 11 runs
Run #  start #  end #  total #
    1       0      10      11
    2       0      10      22
    3       0      11      34
    4       0       6      41
    5       0       6      48
    6       0      10      59
    7       0      10      70
    8       0       9      80
    9       0       4      85
   10       0       7      93
   11       0       2      96
Total number of frames 96
Observations within the detector region: min=72 (region #14), max=253 (region #9), average=158.8
Removing 'redundancy=1' reflections
Average redundancy: 23.0 (Out of 2540 removed 5 = 2535, unique = 110)
2535 observations in 11 runs
Run #  start #  end #  total #
    1       0      10      11
    2       0      10      22
    3       0      11      34
    4       0       6      41
    5       0       6      48
    6       0      10      59
    7       0      10      70
    8       0       9      80
    9       0       4      85
   10       0       7      93
   11       0       2      96
Total number of frames 96
Observations within the detector region: min=72 (region #14), max=252 (region #9), average=158.4
110 unique data precomputed (should be 110)
110 unique data with 2535 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 23.0 (Out of 2535 removed 0 = 2535, unique = 110)
110 unique data precomputed (should be 110)
110 unique data with 2535 observations
RMS deviation of equivalent data = 0.51500
Rint = 0.27189
10 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.24491,  wR=   0.47104
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.26777,  wR=   0.45352,  Acormin=0.576,  Acormax=1.601, Acor_av=0.913
 F test:    Probability=0.000, F=     0.835
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.26704,  wR=   0.45155,  Acormin=0.529,  Acormax=1.617, Acor_av=0.911
 F test:    Probability=0.000, F=     0.838
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.23773,  wR=   0.40556,  Acormin=0.351,  Acormax=2.244, Acor_av=0.848
 F test:    Probability=0.906, F=     1.055
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23393,  wR=   0.40126,  Acormin=0.283,  Acormax=2.288, Acor_av=0.846
 F test:    Probability=0.981, F=     1.088
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.23937,  wR=   0.40748,  Acormin=0.298,  Acormax=2.328, Acor_av=0.786
 F test:    Probability=0.000, F=     0.952
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.22286,  wR=   0.37736,  Acormin=0.268,  Acormax=2.653, Acor_av=0.809
 F test:    Probability=0.988, F=     1.097
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.21977,  wR=   0.37407,  Acormin=0.250,  Acormax=2.626, Acor_av=0.806
 F test:    Probability=0.742, F=     1.027
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.22732,  wR=   0.38207,  Acormin=0.160,  Acormax=2.568, Acor_av=0.752
 F test:    Probability=0.000, F=     0.957
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.30959,  wR=   0.46284,  Acormin=-0.176,  Acormax=2.355, Acor_av=0.451
 F test:    Probability=0.000, F=     0.514
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.24877,  wR=   0.36830,  Acormin=-0.080,  Acormax=2.403, Acor_av=0.644
 F test:    Probability=0.000, F=     0.797
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.28511,  wR=   0.39298,  Acormin=-0.223,  Acormax=1.964, Acor_av=0.531
 F test:    Probability=0.000, F=     0.606
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.21539,  wR=   0.33466,  Acormin=0.009,  Acormax=0.201, Acor_av=0.061
 F test:    Probability=0.917, F=     1.058
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.20856,  wR=   0.32804,  Acormin=0.009,  Acormax=0.215, Acor_av=0.062
 F test:    Probability=0.998, F=     1.124
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.20293,  wR=   0.32173,  Acormin=0.011,  Acormax=0.221, Acor_av=0.062
 F test:    Probability=1.000, F=     1.179

Final absorption model (ne=6, no=0):
   Rint=   0.22286, Acormin=0.268, Acormax=2.653, Acor_av=0.809

Combined refinement in use
Rint:    0.29205
There are 96 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00397
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 146 pars with 10731 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.51500
Using Levenberg-Marquardt:    0.00010
New wR=   0.22313
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27189 with corrections    0.17464
Rint for all data:        0.29205 with corrections    0.19272
12 observations identified as outliers and rejected
Cycle 2
wR=   0.19860
Using Levenberg-Marquardt:    0.00001
New wR=   0.18726
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.25958 with corrections    0.15475
Rint for all data:        0.29205 with corrections    0.18208
2 observations identified as outliers and rejected
Cycle 3
wR=   0.18584
Using Levenberg-Marquardt:    0.00000
New wR=   0.18300
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.25987 with corrections    0.15118
Rint for all data:        0.29205 with corrections    0.18052
0 observations identified as outliers and rejected
Cycle 4
wR=   0.18300
Using Levenberg-Marquardt:    0.00000
New wR=   0.18281
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.25987 with corrections    0.15076
Rint for all data:        0.29205 with corrections    0.18001
1 observations identified as outliers and rejected
Cycle 5
wR=   0.18128
Using Levenberg-Marquardt:    0.00000
New wR=   0.18074
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.25938 with corrections    0.14913
Rint for all data:        0.29205 with corrections    0.17896
0 observations identified as outliers and rejected
Final wR=   0.18074
Final frame scales: Min=  0.7365 Max=  1.3132
Final detector scales: Min=  0.8665 Max=  1.0000
Final absorption correction factors: Amin=  0.1446 Amax=  1.6982
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-24001.6973 max=3440751.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=271.2586 max=43997.9883

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/11 frame:2/111
4811 reflections read from tmp file
917 reflections are rejected (911 as outliers, 6 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      5      6      6     10     10      6      8      5    146

Initial Chi^2=   2.55332
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.94568
Current error model SIG(F2)^2 = 343.14*I_RAW +  27.89*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98369
Current error model SIG(F2)^2 = 298.40*I_RAW +  57.35*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99668
Current error model SIG(F2)^2 = 286.09*I_RAW +  66.07*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99917
Current error model SIG(F2)^2 = 283.11*I_RAW +  68.56*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99978
Current error model SIG(F2)^2 = 282.32*I_RAW +  69.24*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99994
Current error model SIG(F2)^2 = 282.11*I_RAW +  69.43*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99994
Final error model SIG(F2)^2 = 282.11*I_RAW +  69.43*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3440751-    337343           481        756753.85          26.62     100.00
    334636-    147783           481        217885.17          13.13     100.00
    147647-     83774           481        108002.58           9.35      99.58
     83749-     49045           481         66291.39           6.71      97.30
     48920-     30687           481         39011.20           4.82      91.48
     30602-     18076           481         23656.13           3.67      63.20
     18076-      9604           481         13695.07           2.65      28.48
      9586-      4445           481          6791.58           1.74       4.57
      4434-      1143           481          2792.01           1.06       0.42
      1133-    -24002           482         -1765.54          -0.33       0.00
------------------------------------------------------------------------------------
   3440751-    -24002          4811        123285.35           6.94      58.49
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           481        378411.26          17.37       82.33
      1.87-      1.60           481        186530.24          10.27       73.80
      1.60-      1.34           481        186518.37           9.66       75.26
      1.34-      1.22           481         87109.51           6.24       62.37
      1.22-      1.10           481        134908.17           8.30       75.26
      1.10-      1.02           481         87612.55           5.97       68.61
      1.02-      0.93           481         56003.11           3.68       48.02
      0.93-      0.87           481         44296.50           3.12       41.58
      0.87-      0.82           481         44736.35           2.81       32.85
      0.82-      0.71           482         26927.72           1.98       24.90
------------------------------------------------------------------------------------
      6.42-      0.71          4811        123285.35           6.94       58.49
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           481        378411.26          17.37       82.33
      6.42-      1.60           962        282470.75          13.82       78.07
      6.42-      1.34          1443        250486.63          12.43       77.13
      6.42-      1.22          1924        209642.35          10.89       73.44
      6.42-      1.10          2405        194695.51          10.37       73.80
      6.42-      1.02          2886        176848.35           9.64       72.94
      6.42-      0.93          3367        159584.75           8.78       69.38
      6.42-      0.87          3848        145173.72           8.08       65.90
      6.42-      0.82          4329        134014.01           7.49       62.23
      6.42-      0.71          4811        123285.35           6.94       58.49
------------------------------------------------------------------------------------
      6.42-      0.71          4811        123285.35           6.94       58.49
 
Scale applied to data: s=0.291 (maximum obs:3440751.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.179; Rsigma      0.085:  data 4811  -> merged 208
With outlier rejection...
Rint      0.160; Rsigma      0.085:  data 4775  -> merged 208
Rejected total: 36, method kkm 16, method Blessing 20

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713786, 6.428487


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    2.14       15       16    25.27    93.75      379
   2.08 -    1.60       16       16    39.81   100.00      637
   1.55 -    1.29       16       16    35.13   100.00      562
   1.29 -    1.18       16       16    34.63   100.00      554
   1.17 -    1.07       16       16    28.00   100.00      448
   1.06 -    0.97       16       16    30.13   100.00      482
   0.97 -    0.93       16       16    22.56   100.00      361
   0.93 -    0.88       16       16    20.19   100.00      323
   0.88 -    0.85       16       16    22.19   100.00      355
   0.84 -    0.80       19       19    19.32   100.00      367
 ---------------------------------------------------------------
  12.87 -    0.80      162      163    27.58    99.39     4468
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:15:49 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865628   3.870168  12.856151  90.0254  90.0295  89.9933 

    4773 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.13


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2383   2395   2360   2389   3569   3190   3201   4773


N (int>3sigma) =      0   1413   1439   1530   1258   2191   1890   1893   2839


Mean intensity =    0.0   39.9   39.7   27.4   17.2   35.7   39.3   39.1   38.7


Mean int/sigma =    0.0    7.4    7.4    6.5    4.6    7.1    7.1    7.1    7.1

Lattice type: P chosen          Volume:       192.34

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.870   12.856   89.97   89.97   89.99 

Niggli form:     a.a =    14.943      b.b =    14.978      c.c =   165.281
                 b.c =     0.022      a.c =     0.026      a.b =     0.002 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.049    TETRAGONAL P-lattice R(int) = 0.149 [  4488] Vol =    192.3
Cell:    3.866   3.870  12.856   89.97   89.97   89.99    Volume:       192.34
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.049  ORTHORHOMBIC C-lattice R(int) = 0.149 [  4446] Vol =    384.7
Cell:    5.470   5.470  12.856   90.00   89.96   89.93    Volume:       384.67
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.034  ORTHORHOMBIC P-lattice R(int) = 0.146 [  4427] Vol =    192.3
Cell:    3.866   3.870  12.856   89.97   89.97   89.99    Volume:       192.34
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.035    MONOCLINIC C-lattice R(int) = 0.148 [  4213] Vol =    192.3
Cell:    5.470   5.470  12.856   90.00   90.04   90.07    Volume:       384.67
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.035    MONOCLINIC C-lattice R(int) = 0.148 [  4213] Vol =    192.3
Cell:    5.470   5.470  12.856   90.00   90.04   89.93    Volume:       384.67
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.022    MONOCLINIC P-lattice R(int) = 0.146 [  4199] Vol =    192.3
Cell:    3.866   3.870  12.856   90.03   90.03   89.99    Volume:       192.34
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.034    MONOCLINIC P-lattice R(int) = 0.145 [  4243] Vol =    192.3
Cell:    3.866  12.856   3.870   89.97   90.01   90.03    Volume:       192.34
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.026    MONOCLINIC P-lattice R(int) = 0.145 [  4194] Vol =    192.3
Cell:    3.870   3.866  12.856   90.03   90.03   89.99    Volume:       192.34
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.141 [  3805] Vol =    192.3
Cell:    3.866   3.870  12.856   89.97   89.97   89.99    Volume:       192.34
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2383   2395   2360   2389   3569   3201   3190   4773


N (int>3sigma) =      0   1413   1439   1530   1258   2191   1893   1890   2839


Mean intensity =    0.0   39.9   39.7   27.4   17.2   35.7   39.1   39.3   38.7


Mean int/sigma =    0.0    7.4    7.4    6.5    4.6    7.1    7.1    7.1    7.1


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.034 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        55    85   124    35   780   737   741   500
 N I>3s   33    52     0     0   574   476   444   290
 <I>    77.3  79.3   0.2   0.0  37.1  46.1  22.2  34.0
 <I/s>   9.2   9.8   0.2   0.2   8.9   9.0   5.6   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.149     4375
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.149     4448

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865628   3.870168  12.856151  89.9746  89.9705  89.9933
ZERR    1.00   0.000491   0.000525   0.001770   0.0111   0.0107   0.0107
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2601419-  229512      694      670       26   25.8    606452.32    23.06    0.134    0.170
   223203-   87887      702      699       26   26.9    134542.24    10.01    0.172    0.238
    87525-   44478      633      627       26   24.1     68176.77     6.70    0.221    0.299
    44315-   23018      682      681       26   26.2     32982.25     4.26    0.270    0.338
    22401-   11488      628      628       26   24.2     17281.92     3.06    0.301    0.418
    11462-    4555      483      483       26   18.6      7787.67     1.64    0.413    0.572
     4545-    1010      623      622       26   23.9      2551.90     0.85    0.688    1.325
      999-   -6488      366      365       26   14.0      -122.58     0.07    0.989    4.227
------------------------------------------------------------------------------------------
  2601419-   -6488     4811     4775      208   23.0    121828.87     6.87    0.160    0.209
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      791      784       26            30.2    314512.14    15.24    0.132    0.174     0.042
1.67-1.26      942      935       26            36.0    132795.45     7.73    0.147    0.167     0.077
1.26-1.07      817      809       26            31.1    113446.78     7.04    0.176    0.251     0.094
1.07-0.94      712      708       26            27.2     82795.34     5.31    0.210    0.255     0.127
0.94-0.88      572      568       26            21.8     47027.39     3.31    0.221    0.277     0.196
0.87-0.81      554      551       26            21.2     41625.21     2.70    0.193    0.228     0.203
0.81-0.76      298      296       26            11.4     22002.79     1.71    0.356    0.467     0.325
0.76-0.71      125      124       26             4.8     35759.52     2.56    0.241    0.290     0.277
------------------------------------------------------------------------------------------------------
 inf-0.71     4811     4775      208            23.0    121828.87     6.87    0.160    0.209     0.085
 inf-0.80     4501     4468      162            27.6    128352.57     7.20    0.158    0.202     0.081
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      784       27       26   96.3     30.2    314512.14    77.52    0.132    0.009
1.67-1.26      935       26       26  100.0     36.0    132795.45    44.80    0.147    0.014
1.26-1.07      809       26       26  100.0     31.1    113446.78    38.40    0.176    0.020
1.07-0.94      708       26       26  100.0     27.2     82795.34    27.62    0.210    0.027
0.94-0.88      568       26       26  100.0     21.8     47027.39    15.45    0.221    0.046
0.87-0.81      551       26       26  100.0     21.2     41625.21    11.64    0.193    0.044
0.81-0.76      296       26       26  100.0     11.4     22002.79     6.46    0.356    0.123
0.76-0.71      124       37       26   70.3      4.8     35759.52     6.54    0.241    0.130
--------------------------------------------------------------------------------------------
 inf-0.71     4775      220      208   94.5     23.0    121828.87    35.85    0.160    0.023
 inf-0.80     4468      163      162   99.4     27.6    128352.57    37.87    0.158    0.018
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:17:39 2017)
ID: 2156; threads 26; handles 891; mem 411748.00 (811488.00)kB; time: 2d 22h 42m 22s

MEMORY INFO: Memory PF:978.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.0,peak PF: 507.8, WS: 225.7, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:17:39 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000022    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000025    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000021    0.000008 )
      3.86872 (    0.00049 )     3.86925 (    0.00053 )    12.88557 (    0.00177 )
     89.93104 (    0.01110 )    89.70881 (    0.01068 )    89.99474 (    0.01065 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
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Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:17:40 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000022    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000025    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033669   -0.000003    0.000006   (  0.000008    0.000006    0.000002 )
      -0.000003    0.033588    0.000004   (  0.000006    0.000009    0.000002 )
       0.000006    0.000004    0.003044   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(18)       
      89.931(11) 89.709(11) 89.995(11)  
      V = 192.88(4) 
    unit cell:
       3.8678(2)  3.8678(2) 12.8570(17)       
      90.0       90.0       90.0        
      V = 192.34(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.069)   |    0.730 ( 0.064)   |    3.387 ( 1.198)   |
  2.51- 1.91  |         8    |    0.973 ( 0.163)   |    0.718 ( 0.064)   |    2.729 ( 0.488)   |
  1.91- 1.71  |         8    |    1.017 ( 0.219)   |    0.662 ( 0.127)   |    3.325 ( 0.650)   |
  1.71- 1.67  |         8    |    0.982 ( 0.300)   |    0.651 ( 0.151)   |    2.287 ( 1.240)   |
  1.60- 1.43  |         8    |    1.234 ( 0.298)   |    0.695 ( 0.085)   |    3.579 ( 1.442)   |
  1.43- 1.33  |         8    |    1.253 ( 0.404)   |    0.667 ( 0.130)   |    4.162 ( 1.288)   |
  1.33- 1.20  |         8    |    1.955 ( 0.576)   |    0.764 ( 0.121)   |    3.310 ( 0.468)   |
  1.20- 1.14  |         8    |    1.877 ( 0.529)   |    0.752 ( 0.197)   |    3.499 ( 1.499)   |
  1.14- 1.04  |         8    |    1.555 ( 0.457)   |    0.590 ( 0.069)   |    2.961 ( 1.664)   |
  1.04- 0.80  |        12    |    1.742 ( 0.814)   |    0.610 ( 0.122)   |    2.800 ( 1.099)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        84    |    1.366 ( 0.600)   |    0.680 ( 0.132)   |    3.185 ( 1.272)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 2.52  |         7    |    1.543 ( 0.489)   |    0.792 ( 0.074)   |    1.955 ( 1.115)   |
  2.52- 2.30  |         7    |    1.894 ( 0.565)   |    0.756 ( 0.075)   |    2.909 ( 0.439)   |
  2.30- 1.94  |         7    |    1.985 ( 0.433)   |    0.773 ( 0.093)   |    2.859 ( 0.891)   |
  1.88- 1.69  |         7    |    2.415 ( 0.481)   |    0.802 ( 0.052)   |    2.780 ( 1.084)   |
  1.68- 1.60  |         7    |    2.268 ( 0.681)   |    0.753 ( 0.151)   |    2.892 ( 0.705)   |
  1.60- 1.44  |         7    |    2.268 ( 0.523)   |    0.707 ( 0.147)   |    2.740 ( 1.337)   |
  1.43- 1.34  |         7    |    1.957 ( 0.603)   |    0.629 ( 0.124)   |    1.895 ( 0.971)   |
  1.26- 1.14  |         7    |    2.077 ( 0.508)   |    0.720 ( 0.114)   |    2.133 ( 0.631)   |
  1.14- 1.10  |         7    |    2.157 ( 0.702)   |    0.759 ( 0.070)   |    1.653 ( 0.981)   |
  1.06- 0.91  |         8    |    1.894 ( 0.375)   |    0.722 ( 0.101)   |    1.975 ( 1.127)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 0.91  |        71    |    2.044 ( 0.592)   |    0.741 ( 0.115)   |    2.374 ( 1.074)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 11 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_26.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.rpb
PROFFITPEAK info: 142 peaks in the peak location table
UB fit with 45 obs out of 53 (total:53,skipped:0) (84.91%)
   UB - matrix:
       0.095977    0.057291   -0.043912   (  0.000659    0.000387    0.000082 )
      -0.066096   -0.138449   -0.029424   (  0.000692    0.000406    0.000086 )
      -0.141212    0.104694   -0.015405   (  0.001053    0.000618    0.000131 )
   M - matrix:
       0.033521   -0.000134   -0.000094   (  0.000336    0.000180    0.000044 )
      -0.000134    0.033411   -0.000055   (  0.000180    0.000177    0.000030 )
      -0.000094   -0.000055    0.003031   (  0.000044    0.000030    0.000010 )
    unit cell:
       3.874(15)  3.881(12) 12.88(3)       
      89.7(2)    89.5(2)    89.8(3)  
      V = 194(1) 
UB fit with 45 obs out of 53 (total:53,skipped:0) (84.91%)
   UB - matrix:
       0.095977    0.057291   -0.043912   (  0.000659    0.000387    0.000082 )
      -0.066096   -0.138449   -0.029424   (  0.000692    0.000406    0.000086 )
      -0.141212    0.104694   -0.015405   (  0.001053    0.000618    0.000131 )
   M - matrix:
       0.033521   -0.000134   -0.000094   (  0.000336    0.000180    0.000044 )
      -0.000134    0.033411   -0.000055   (  0.000180    0.000177    0.000030 )
      -0.000094   -0.000055    0.003031   (  0.000044    0.000030    0.000010 )
    unit cell:
       3.874(15)  3.881(12) 12.88(3)       
      89.7(2)    89.5(2)    89.8(3)  
      V = 194(1) 
OTKP changes: 33 1 1 1 
OTKP changes: 33 1 1 1 
OTKP changes: 33 1 1 1 
OTKP changes: 33 1 1 1 
OTKP changes: 33 1 1 1 
OTKP changes: 33 1 1 1 
UB fit with 45 obs out of 53 (total:53,skipped:0) (84.91%)
   UB - matrix:
       0.095958    0.057364   -0.043900   (  0.000622    0.000347    0.000082 )
      -0.066134   -0.138318   -0.029401   (  0.000643    0.000359    0.000085 )
      -0.141416    0.105040   -0.015334   (  0.000901    0.000503    0.000119 )
   M - matrix:
       0.033580   -0.000202   -0.000100   (  0.000294    0.000158    0.000041 )
      -0.000202    0.033456   -0.000062   (  0.000158    0.000150    0.000027 )
      -0.000100   -0.000062    0.003027   (  0.000041    0.000027    0.000010 )
    unit cell:
       3.871(13)  3.878(11) 12.89(3)       
      89.6(2)    89.4(2)    89.7(2)  
      V = 193.5(10) 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
OTKP changes: 34 1 1 1 
53 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_11"
Run 11 Omega scan: (-20.000 - 30.000,50 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
HKL list info: 396 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -98.94 ph=      0.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.rpb
37 of 99 peaks identified as outliers and rejected
62 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
62 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11.tabbin file
62 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 2.73  |         6    |    1.649 ( 0.318)   |    0.736 ( 0.086)   |    2.267 ( 1.276)   |
  2.51- 1.93  |         6    |    2.020 ( 0.384)   |    0.735 ( 0.090)   |    2.636 ( 1.171)   |
  1.92- 1.85  |         6    |    2.332 ( 0.466)   |    0.789 ( 0.077)   |    2.456 ( 0.978)   |
  1.83- 1.66  |         6    |    2.850 ( 0.733)   |    0.816 ( 0.077)   |    2.806 ( 1.317)   |
  1.61- 1.48  |         6    |    2.482 ( 0.597)   |    0.790 ( 0.099)   |    2.501 ( 1.345)   |
  1.48- 1.42  |         6    |    2.881 ( 0.597)   |    0.778 ( 0.129)   |    3.047 ( 0.787)   |
  1.36- 1.33  |         6    |    2.527 ( 0.770)   |    0.717 ( 0.098)   |    1.850 ( 1.159)   |
  1.26- 1.20  |         6    |    2.857 ( 0.799)   |    0.877 ( 0.106)   |    2.229 ( 1.413)   |
  1.18- 1.11  |         6    |    2.966 ( 0.770)   |    0.749 ( 0.072)   |    2.324 ( 1.213)   |
  1.10- 0.80  |         8    |    2.470 ( 1.019)   |    0.736 ( 0.148)   |    2.199 ( 1.036)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 0.80  |        62    |    2.502 ( 0.794)   |    0.771 ( 0.113)   |    2.424 ( 1.221)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
UB fit with 59 obs out of 62 (total:62,skipped:0) (95.16%)
   UB - matrix:
       0.095422    0.056834   -0.043885   (  0.000245    0.000110    0.000041 )
      -0.066897   -0.138843   -0.029484   (  0.000218    0.000097    0.000037 )
      -0.141249    0.104920   -0.015543   (  0.000180    0.000080    0.000030 )
   M - matrix:
       0.033532   -0.000108   -0.000020   (  0.000075    0.000042    0.000014 )
      -0.000108    0.033516   -0.000031   (  0.000042    0.000034    0.000009 )
      -0.000020   -0.000031    0.003037   (  0.000014    0.000009    0.000004 )
    unit cell:
       3.874(3)  3.874(3) 12.871(11)       
      89.82(7)  89.89(7)  89.81(7)   
      V = 193.2(3) 
OTKP changes: 59 1 1 1 
OTKP changes: 59 1 1 1 
OTKP changes: 59 1 1 1 
   No constraint
   UB - matrix:
       0.095891    0.056793   -0.043903   (  0.000251    0.000116    0.000043 )
      -0.066415   -0.138741   -0.029462   (  0.000220    0.000102    0.000037 )
      -0.141417    0.104821   -0.015526   (  0.000174    0.000081    0.000030 )
   M - matrix:
       0.033605   -0.000163   -0.000058   (  0.000075    0.000042    0.000015 )
      -0.000163    0.033462   -0.000033   (  0.000042    0.000036    0.000009 )
      -0.000058   -0.000033    0.003037   (  0.000015    0.000009    0.000004 )
   Constraint
   UB - matrix:
       0.095891    0.056793   -0.043903   (  0.000251    0.000116    0.000043 )
      -0.066415   -0.138741   -0.029462   (  0.000220    0.000102    0.000037 )
      -0.141417    0.104821   -0.015526   (  0.000174    0.000081    0.000030 )
   M - matrix:
       0.033531    0.000000    0.000000   (  0.000017    0.000000    0.000000 )
       0.000000    0.033531    0.000000   (  0.000000    0.000017    0.000000 )
       0.000000    0.000000    0.003043   (  0.000000    0.000000    0.000003 )
UB fit with 60 obs out of 62 (total:62,skipped:0) (96.77%)
    unit cell:
       3.869(3)  3.878(3) 12.872(11)       
      89.81(7)  89.67(7)  89.72(7)   
      V = 193.1(3) 
    unit cell:
       3.8750(10)  3.8750(10) 12.862(6)       
      90.0        90.0        90.0      
      V = 193.13(12) 

*** 3D peak analysis started - run 11 (2nd cycle) ***
Run 11 Omega scan: (-20.000 - 30.000,50 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
HKL list info: 397 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -98.94 ph=      0.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.rpb
36 of 98 peaks identified as outliers and rejected
62 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
62 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11.tabbin file
62 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 2.73  |         6    |    1.661 ( 0.320)   |    0.737 ( 0.080)   |    2.353 ( 1.269)   |
  2.51- 1.94  |         6    |    2.013 ( 0.388)   |    0.732 ( 0.093)   |    2.505 ( 0.967)   |
  1.92- 1.85  |         6    |    2.312 ( 0.452)   |    0.781 ( 0.074)   |    2.455 ( 0.927)   |
  1.83- 1.66  |         6    |    2.993 ( 0.551)   |    0.773 ( 0.086)   |    2.750 ( 1.256)   |
  1.61- 1.48  |         6    |    2.421 ( 0.537)   |    0.756 ( 0.061)   |    2.279 ( 1.171)   |
  1.48- 1.36  |         6    |    2.584 ( 0.416)   |    0.817 ( 0.134)   |    2.874 ( 0.829)   |
  1.35- 1.33  |         6    |    2.252 ( 0.522)   |    0.724 ( 0.131)   |    1.865 ( 1.081)   |
  1.26- 1.20  |         6    |    3.456 ( 0.272)   |    0.835 ( 0.086)   |    1.474 ( 1.202)   |
  1.20- 1.14  |         6    |    2.642 ( 0.770)   |    0.779 ( 0.069)   |    1.388 ( 0.582)   |
  1.10- 0.80  |         8    |    2.581 ( 0.740)   |    0.736 ( 0.149)   |    2.502 ( 1.074)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.71- 0.80  |        62    |    2.494 ( 0.705)   |    0.766 ( 0.109)   |    2.253 ( 1.158)   |

Optimal grid size for profile fitting: 15 x 15


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.6  |       152    |    1.432 ( 0.529)   |    0.818 ( 0.089)   |    3.256 ( 0.994)   |
 12.6-18.0  |       152    |    1.668 ( 0.679)   |    0.826 ( 0.092)   |    3.195 ( 1.066)   |
 18.0-22.6  |       152    |    1.619 ( 0.741)   |    0.788 ( 0.110)   |    3.046 ( 1.063)   |
 22.6-25.5  |       152    |    1.686 ( 0.730)   |    0.756 ( 0.119)   |    2.932 ( 1.055)   |
 25.5-28.2  |       152    |    1.639 ( 0.666)   |    0.717 ( 0.096)   |    2.905 ( 1.091)   |
 28.3-31.6  |       152    |    1.703 ( 0.651)   |    0.695 ( 0.111)   |    2.828 ( 1.019)   |
 31.6-34.4  |       152    |    1.563 ( 0.716)   |    0.672 ( 0.118)   |    2.913 ( 1.074)   |
 34.4-37.4  |       152    |    1.661 ( 0.655)   |    0.667 ( 0.121)   |    2.820 ( 1.151)   |
 37.4-41.4  |       152    |    1.722 ( 0.714)   |    0.632 ( 0.122)   |    2.769 ( 1.181)   |
 41.5-49.7  |       149    |    1.539 ( 0.623)   |    0.582 ( 0.106)   |    2.525 ( 1.056)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1517    |    1.623 ( 0.678)   |    0.716 ( 0.133)   |    2.920 ( 1.095)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0019 b=0.93
 e2 dimension: a=-0.0112 b=1.35
 e3 dimension: a=-0.0046 b=1.20

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3584 lp-corr:      2016
Maximum peak integral for reflections I/sig<=    100 - raw:    366950 lp-corr:     92280
Maximum peak integral for reflections I/sig<=  10000 - raw:    769232 lp-corr:    238444
PROFFITPEAK - Finished at Mon May 08 21:17:52 2017
PROFFITMAIN - Started at Mon May 08 21:17:52 2017
OTKP changes: 1496 2 9 8 
OTKP changes: 1496 2 9 8 
OTKP changes: 1496 2 9 8 
   No constraint
   UB - matrix:
       0.095044    0.057488   -0.043839   (  0.000022    0.000021    0.000008 )
      -0.067693   -0.138530   -0.029762   (  0.000024    0.000023    0.000008 )
      -0.141425    0.105069   -0.015250   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033617   -0.000018    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000018    0.033535    0.000000   (  0.000006    0.000008    0.000002 )
       0.000005    0.000000    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095044    0.057488   -0.043839   (  0.000022    0.000021    0.000008 )
      -0.067693   -0.138530   -0.029762   (  0.000024    0.000023    0.000008 )
      -0.141425    0.105069   -0.015250   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033580    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033580    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000000 )
UB fit with 1499 obs out of 1517 (total:1517,skipped:0) (98.81%)
    unit cell:
       3.8686(5)  3.8733(5) 12.8640(17)       
      90.002(11) 90.027(10) 89.969(10)  
      V = 192.76(4) 
    unit cell:
       3.87085(13)  3.87085(13) 12.8647(10)       
      90.0         90.0         90.0        
      V = 192.757(18) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed

*** 3D integration started - run 11 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -98.94 ph=      0.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
UB fit with 54 obs out of 62 (total:62,skipped:0) (87.10%)
   UB - matrix:
       0.095812    0.056331   -0.043851   (  0.000282    0.000157    0.000050 )
      -0.066450   -0.139309   -0.029434   (  0.000277    0.000154    0.000049 )
      -0.141270    0.104729   -0.015596   (  0.000177    0.000099    0.000031 )
   M - matrix:
       0.033553   -0.000141   -0.000042   (  0.000082    0.000051    0.000017 )
      -0.000141    0.033548   -0.000003   (  0.000051    0.000051    0.000012 )
      -0.000042   -0.000003    0.003032   (  0.000017    0.000012    0.000005 )
    unit cell:
       3.872(4)  3.873(4) 12.881(14)       
      89.98(8)  89.76(8)  89.76(8)   
      V = 193.2(3) 
OTKP changes: 59 1 1 1 
OTKP changes: 59 1 1 1 
OTKP changes: 59 1 1 1 
   No constraint
   UB - matrix:
       0.097238    0.056799   -0.043871   (  0.000277    0.000132    0.000050 )
      -0.065486   -0.138812   -0.029398   (  0.000238    0.000113    0.000043 )
      -0.141189    0.104810   -0.015514   (  0.000201    0.000095    0.000036 )
   M - matrix:
       0.033678   -0.000185   -0.000150   (  0.000084    0.000047    0.000016 )
      -0.000185    0.033480   -0.000037   (  0.000047    0.000040    0.000010 )
      -0.000150   -0.000037    0.003030   (  0.000016    0.000010    0.000005 )
   Constraint
   UB - matrix:
       0.097238    0.056799   -0.043871   (  0.000277    0.000132    0.000050 )
      -0.065486   -0.138812   -0.029398   (  0.000238    0.000113    0.000043 )
      -0.141189    0.104810   -0.015514   (  0.000201    0.000095    0.000036 )
   M - matrix:
       0.033539    0.000000    0.000000   (  0.000023    0.000000    0.000000 )
       0.000000    0.033539    0.000000   (  0.000000    0.000023    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000004 )
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
    unit cell:
       3.866(4)  3.877(3) 12.888(13)       
      89.78(8)  89.15(8)  89.68(7)   
      V = 193.1(3) 
    unit cell:
       3.8750(13)  3.8750(13) 12.860(8)       
      90.0        90.0        90.0      
      V = 193.10(15) 
Run 11 Omega scan: (-20.000 - 30.000,50 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
HKL list info: 434 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 11) *******
   No constraint
   UB - matrix:
       0.097238    0.056799   -0.043871   (  0.000277    0.000132    0.000050 )
      -0.065486   -0.138812   -0.029398   (  0.000238    0.000113    0.000043 )
      -0.141189    0.104810   -0.015514   (  0.000201    0.000095    0.000036 )
   M - matrix:
       0.033678   -0.000185   -0.000150   (  0.000084    0.000047    0.000016 )
      -0.000185    0.033480   -0.000037   (  0.000047    0.000040    0.000010 )
      -0.000150   -0.000037    0.003030   (  0.000016    0.000010    0.000005 )
   Constraint
   UB - matrix:
       0.097238    0.056799   -0.043871   (  0.000277    0.000132    0.000050 )
      -0.065486   -0.138812   -0.029398   (  0.000238    0.000113    0.000043 )
      -0.141189    0.104810   -0.015514   (  0.000201    0.000095    0.000036 )
   M - matrix:
       0.033539    0.000000    0.000000   (  0.000023    0.000000    0.000000 )
       0.000000    0.033539    0.000000   (  0.000000    0.000023    0.000000 )
       0.000000    0.000000    0.003045   (  0.000000    0.000000    0.000004 )
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
    unit cell:
       3.866(4)  3.877(3) 12.888(13)       
      89.78(8)  89.15(8)  89.68(7)   
      V = 193.1(3) 
    unit cell:
       3.8750(13)  3.8750(13) 12.860(8)       
      90.0        90.0        90.0      
      V = 193.10(15) 
*** End best per run unit cell (run 11) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -98.94 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.183415    0.000060    0.000019   (  0.000022    0.000022    0.000008 )
      -0.000019    0.183333    0.000037   (  0.000019    0.000018    0.000007 )
      -0.000049    0.000039    0.055170   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033641    0.000008    0.000001   (  0.000008    0.000005    0.000002 )
       0.000008    0.033611    0.000009   (  0.000005    0.000007    0.000002 )
       0.000001    0.000009    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.183415    0.000060    0.000019   (  0.000022    0.000022    0.000008 )
      -0.000019    0.183333    0.000037   (  0.000019    0.000018    0.000007 )
      -0.000049    0.000039    0.055170   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033631    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033631    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 1510 obs out of 1517 (total:1517,skipped:0) (99.54%)
    unit cell:
       3.8672(5)  3.8689(4) 12.8566(18)       
      90.051(9)  90.004(11) 90.013(9)   
      V = 192.36(4) 
    unit cell:
       3.8680(2)  3.8680(2) 12.8572(17)       
      90.0       90.0       90.0        
      V = 192.36(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.rrpprof
4956 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:17:56 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 30.000,50 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-2192.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      331     905    1326    1637    1859    2504    3372    4223    4729    4927    4955
Percent      6.7    18.3    26.8    33.0    37.5    50.5    68.1    85.2    95.4    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4952     99.92 (completely separated)
 10- 20            4      0.08
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4956    100.00%
Overall                   0.08% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    389429           495        952209.82          67.46     100.00
    389023-    173519           495        258760.77          34.14     100.00
    172998-    100273           495        131426.59          21.63     100.00
    100092-     58060           495         76804.23          14.81     100.00
     58019-     34621           495         44730.38           9.86     100.00
     34613-     19220           495         26316.23           6.68      94.34
     19194-      9986           495         14286.67           3.85      54.55
      9973-      5050           495          7310.82           2.18      18.99
      5044-      1240           495          3097.39           0.95       2.42
      1212-    -23949           500         -1731.53          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4955        151166.69          16.11      66.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           495        466649.92          42.97       85.86
      1.87-      1.60           495        213453.41          25.40       80.61
      1.60-      1.34           495        231891.47          22.67       84.65
      1.34-      1.22           495        104705.04          14.26       70.10
      1.22-      1.10           495        172008.48          19.72       80.81
      1.10-      1.02           495        111865.05          13.46       82.02
      1.02-      0.93           495         66831.89           7.61       56.77
      0.93-      0.87           495         52677.32           6.26       48.28
      0.87-      0.82           495         59596.03           5.45       46.26
      0.82-      0.71           500         33180.12           3.43       34.60
------------------------------------------------------------------------------------
      6.42-      0.71          4955        151166.69          16.11       66.96
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:17:56 2017
Sorting 4955 observations
122 unique observations with >     7.00 F2/sig(F2)
4955 observations in 11 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      48     911
Total number of frames 911
Maximum number of 122 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
4955 observations in 11 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       8      50
    5       0       8      59
    6       0      12      72
    7       0      12      85
    8       0      12      98
    9       0       6     105
   10       0       8     114
   11       0       6     121
Total number of frames 121
Number of detector regions 16
Observations within the detector region: min=148 (region #14), max=478 (region #4), average=309.7
2605 observations >     7.00 F2/sig(F2)
2605 observations in 11 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0      12      96
    9       0       6     103
   10       0       8     112
   11       0       6     119
Total number of frames 119
Observations within the detector region: min=76 (region #14), max=254 (region #9), average=162.8
Removing 'redundancy=1' reflections
Average redundancy: 17.7 (Out of 2605 removed 6 = 2599, unique = 147)
2599 observations in 11 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0      12      96
    9       0       6     103
   10       0       8     112
   11       0       6     119
Total number of frames 119
Observations within the detector region: min=76 (region #14), max=254 (region #9), average=162.4
147 unique data precomputed (should be 147)
147 unique data with 2599 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 17.7 (Out of 2599 removed 0 = 2599, unique = 147)
147 unique data precomputed (should be 147)
147 unique data with 2599 observations
RMS deviation of equivalent data = 0.51179
Rint = 0.27790
9 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.25274,  wR=   0.48198
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.27437,  wR=   0.46054,  Acormin=0.562,  Acormax=1.609, Acor_av=0.918
 F test:    Probability=0.000, F=     0.847
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.27292,  wR=   0.45821,  Acormin=0.520,  Acormax=1.623, Acor_av=0.916
 F test:    Probability=0.000, F=     0.855
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.24427,  wR=   0.41229,  Acormin=0.337,  Acormax=2.263, Acor_av=0.850
 F test:    Probability=0.938, F=     1.064
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.24055,  wR=   0.40773,  Acormin=0.266,  Acormax=2.328, Acor_av=0.848
 F test:    Probability=0.988, F=     1.096
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.25025,  wR=   0.41474,  Acormin=0.295,  Acormax=2.380, Acor_av=0.777
 F test:    Probability=0.000, F=     0.921
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.23047,  wR=   0.38574,  Acormin=0.264,  Acormax=2.666, Acor_av=0.810
 F test:    Probability=0.978, F=     1.085
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.22701,  wR=   0.38220,  Acormin=0.246,  Acormax=2.635, Acor_av=0.808
 F test:    Probability=0.762, F=     1.029
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.23855,  wR=   0.39153,  Acormin=0.139,  Acormax=2.633, Acor_av=0.742
 F test:    Probability=0.000, F=     0.930
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.32217,  wR=   0.47104,  Acormin=-0.182,  Acormax=2.491, Acor_av=0.443
 F test:    Probability=0.000, F=     0.507
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.25930,  wR=   0.37990,  Acormin=-0.090,  Acormax=2.349, Acor_av=0.646
 F test:    Probability=0.000, F=     0.784
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.29649,  wR=   0.40551,  Acormin=-0.223,  Acormax=1.915, Acor_av=0.536
 F test:    Probability=0.000, F=     0.599
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.22412,  wR=   0.34283,  Acormin=0.008,  Acormax=0.193, Acor_av=0.059
 F test:    Probability=0.863, F=     1.046
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.21690,  wR=   0.33639,  Acormin=0.005,  Acormax=0.205, Acor_av=0.060
 F test:    Probability=0.995, F=     1.111
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.21296,  wR=   0.33164,  Acormin=0.009,  Acormax=0.234, Acor_av=0.060
 F test:    Probability=1.000, F=     1.145

Final absorption model (ne=6, no=0):
   Rint=   0.23047, Acormin=0.264, Acormax=2.666, Acor_av=0.810

Combined refinement in use
Rint:    0.29778
There are 119 active scales (one needs to be fixed)
Refinement control: frame scale #34 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00392
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 169 pars with 14365 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.51179
Using Levenberg-Marquardt:    0.00010
New wR=   0.21657
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.27790 with corrections    0.17688
Rint for all data:        0.29778 with corrections    0.19481
8 observations identified as outliers and rejected
Cycle 2
wR=   0.20054
Using Levenberg-Marquardt:    0.00001
New wR=   0.18553
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.27040 with corrections    0.15750
Rint for all data:        0.29778 with corrections    0.18126
3 observations identified as outliers and rejected
Cycle 3
wR=   0.18063
Using Levenberg-Marquardt:    0.00000
New wR=   0.17736
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26900 with corrections    0.15177
Rint for all data:        0.29778 with corrections    0.17772
0 observations identified as outliers and rejected
Cycle 4
wR=   0.17736
Using Levenberg-Marquardt:    0.00000
New wR=   0.17681
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26900 with corrections    0.15128
Rint for all data:        0.29778 with corrections    0.17716
0 observations identified as outliers and rejected
Cycle 5
wR=   0.17681
Using Levenberg-Marquardt:    0.00000
New wR=   0.17654
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26900 with corrections    0.15100
Rint for all data:        0.29778 with corrections    0.17691
0 observations identified as outliers and rejected
Final wR=   0.17654
Final frame scales: Min=  0.7197 Max=  1.6549
Final detector scales: Min=  0.8905 Max=  1.0000
Final absorption correction factors: Amin=  0.0943 Amax=  1.6384
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-28033.5352 max=3001014.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=282.7946 max=60476.9492

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/11 frame:2/111
4955 reflections read from tmp file
935 reflections are rejected (927 as outliers, 8 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     10     11     16     14     16      4      3      8    195

Initial Chi^2=   2.73209
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.91927
Current error model SIG(F2)^2 = 369.96*I_RAW +  17.69*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.96944
Current error model SIG(F2)^2 = 302.38*I_RAW +  59.96*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99498
Current error model SIG(F2)^2 = 283.24*I_RAW +  71.16*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99881
Current error model SIG(F2)^2 = 279.22*I_RAW +  74.34*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99970
Current error model SIG(F2)^2 = 278.20*I_RAW +  75.20*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99992
Current error model SIG(F2)^2 = 277.94*I_RAW +  75.42*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 = 277.94*I_RAW +  75.42*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3001015-    323553           495        734390.18          26.52     100.00
    323159-    141106           495        211551.72          13.15      99.80
    141023-     82195           495        104267.70           9.40      99.19
     82193-     47599           495         64825.66           6.67      96.36
     47592-     29663           495         37941.97           4.83      91.72
     29632-     17740           495         23058.89           3.68      63.43
     17739-      9425           495         13305.08           2.72      30.30
      9417-      4214           495          6578.07           1.74       5.25
      4210-      1073           495          2673.94           1.05       0.20
      1071-    -28034           500         -1905.93          -0.36       0.00
------------------------------------------------------------------------------------
   3001015-    -28034          4955        119546.05           6.93      58.57
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           495        364295.59          17.33       82.42
      1.87-      1.60           495        186310.44          10.49       74.34
      1.60-      1.34           495        180339.93           9.52       75.56
      1.34-      1.22           495         83861.66           6.18       62.02
      1.22-      1.10           495        132018.64           8.33       75.56
      1.10-      1.02           495         84782.94           6.01       69.29
      1.02-      0.93           495         53769.06           3.65       47.47
      0.93-      0.87           495         42476.50           3.08       41.01
      0.87-      0.82           495         42775.57           2.80       33.13
      0.82-      0.71           500         25777.33           1.98       25.20
------------------------------------------------------------------------------------
      6.42-      0.71          4955        119546.05           6.93       58.57
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           495        364295.59          17.33       82.42
      6.42-      1.60           990        275303.01          13.91       78.38
      6.42-      1.34          1485        243648.65          12.45       77.44
      6.42-      1.22          1980        203701.91          10.88       73.59
      6.42-      1.10          2475        189365.25          10.37       73.98
      6.42-      1.02          2970        171934.87           9.64       73.20
      6.42-      0.93          3465        155054.04           8.79       69.52
      6.42-      0.87          3960        140981.85           8.07       65.96
      6.42-      0.82          4455        130070.04           7.49       62.31
      6.42-      0.71          4955        119546.05           6.93       58.57
------------------------------------------------------------------------------------
      6.42-      0.71          4955        119546.05           6.93       58.57
 
Scale applied to data: s=0.333 (maximum obs:3001014.750,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.177; Rsigma      0.086:  data 4955  -> merged 285
With outlier rejection...
Rint      0.160; Rsigma      0.085:  data 4909  -> merged 285
Rejected total: 46, method kkm 28, method Blessing 18

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713822, 6.428589


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.89 -    1.87       20       21    27.75    95.24      555
   1.85 -    1.44       21       21    33.57   100.00      705
   1.44 -    1.24       21       21    26.71   100.00      561
   1.23 -    1.14       21       21    25.24   100.00      530
   1.12 -    1.04       21       21    22.29   100.00      468
   1.04 -    0.96       21       21    18.57   100.00      390
   0.96 -    0.92       21       21    16.24   100.00      341
   0.92 -    0.88       21       21    16.10   100.00      338
   0.88 -    0.85       21       21    14.29   100.00      300
   0.85 -    0.80       29       29    14.03   100.00      407
 ---------------------------------------------------------------
  12.89 -    0.80      217      218    21.18    99.54     4595
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:17:57 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.867179   3.868926  12.856637  90.0510  90.0043  90.0130 

    4909 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    6.90


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2446   2464   2418   2455   3664   3280   3294   4909


N (int>3sigma) =      0   1427   1455   1540   1259   2211   1913   1914   2872


Mean intensity =    0.0   40.7   40.4   27.6   17.6   36.3   40.5   40.3   39.6


Mean int/sigma =    0.0    7.1    7.1    6.3    4.5    6.9    6.9    6.9    6.9

Lattice type: P chosen          Volume:       192.36

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    1.0000  0.0000  0.0000    0.0000  1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.867    3.869   12.857   90.05   90.00   90.01 

Niggli form:     a.a =    14.955      b.b =    14.969      c.c =   165.293
                 b.c =    -0.044      a.c =    -0.004      a.b =    -0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.047    TETRAGONAL P-lattice R(int) = 0.161 [  4624] Vol =    192.4
Cell:    3.867   3.869  12.857   90.05   90.00   90.01    Volume:       192.36
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.046  ORTHORHOMBIC C-lattice R(int) = 0.160 [  4580] Vol =    384.7
Cell:    5.470   5.471  12.857   90.03   90.04   89.97    Volume:       384.72
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.045  ORTHORHOMBIC P-lattice R(int) = 0.159 [  4562] Vol =    192.4
Cell:    3.867   3.869  12.857   90.05   90.00   90.01    Volume:       192.36
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.043    MONOCLINIC C-lattice R(int) = 0.159 [  4347] Vol =    192.4
Cell:    5.470   5.471  12.857   89.97   90.04   90.03    Volume:       384.72
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.043    MONOCLINIC C-lattice R(int) = 0.159 [  4347] Vol =    192.4
Cell:    5.470   5.471  12.857   90.03   90.04   89.97    Volume:       384.72
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.044    MONOCLINIC P-lattice R(int) = 0.158 [  4334] Vol =    192.4
Cell:    3.867   3.869  12.857   90.05   90.00   90.01    Volume:       192.36
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.044    MONOCLINIC P-lattice R(int) = 0.157 [  4377] Vol =    192.4
Cell:    3.867  12.857   3.869   90.05   90.01   90.00    Volume:       192.36
Matrix:-1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.005    MONOCLINIC P-lattice R(int) = 0.158 [  4330] Vol =    192.4
Cell:    3.869   3.867  12.857   90.00   90.05   90.01    Volume:       192.36
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.154 [  3939] Vol =    192.4
Cell:    3.867   3.869  12.857   90.05   90.00   90.01    Volume:       192.36
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2446   2464   2418   2455   3664   3280   3294   4909


N (int>3sigma) =      0   1427   1455   1540   1259   2211   1913   1914   2872


Mean intensity =    0.0   40.7   40.4   27.6   17.6   36.3   40.5   40.3   39.6


Mean int/sigma =    0.0    7.1    7.1    6.3    4.5    6.9    6.9    6.9    6.9


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.020 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        58    90   127    37   815   770   775   517
 N I>3s   35    56     0     0   588   487   455   294
 <I>    76.9  83.9   0.0  -0.5  36.8  45.7  22.8  34.6
 <I/s>   8.8   9.6   0.2   0.1   8.5   8.6   5.4   6.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.160     4508
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.160     4581

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.867179   3.868926  12.856637  90.0510  90.0043  90.0130
ZERR    1.00   0.000470   0.000380   0.001780   0.0095   0.0106   0.0089
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2444097-  240036      667      649       28   23.2    615369.06    23.60    0.135    0.182
   237026-   94970      538      530       28   18.9    157179.73    11.39    0.167    0.211
    93960-   63070      618      609       28   21.8     82061.02     7.73    0.199    0.287
    62462-   36774      434      434       28   15.5     45891.99     5.66    0.204    0.239
    35800-   23207      515      513       28   18.3     29523.70     3.82    0.309    0.364
    23061-   12919      516      515       28   18.4     18141.41     3.25    0.277    0.353
    12890-    7382      400      397       28   14.2     10009.28     2.09    0.374    0.512
     7368-    3915      371      368       28   13.1      5209.48     1.35    0.466    0.651
     3378-     901      489      488       28   17.4      2110.02     0.71    0.758    1.799
      876-  -12579      407      406       33   12.3      -329.54     0.06    0.992    3.037
------------------------------------------------------------------------------------------
  2444097-  -12579     4955     4909      285   17.2    118934.04     6.90    0.160    0.219
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      811      804       28            28.7    304525.25    15.27    0.129    0.169     0.042
1.67-1.28      856      851       28            30.4    146752.63     8.25    0.152    0.180     0.073
1.27-1.12      729      719       28            25.7    115672.35     7.30    0.170    0.228     0.091
1.10-1.02      622      620       28            22.1     84468.69     6.09    0.203    0.284     0.122
1.01-0.93      460      458       28            16.4     56900.76     3.76    0.265    0.370     0.160
0.93-0.88      458      452       28            16.1     37750.58     2.96    0.223    0.303     0.223
0.88-0.84      422      416       29            14.3     48404.11     3.05    0.169    0.194     0.176
0.83-0.78      348      348       28            12.4     25659.44     1.96    0.259    0.349     0.276
0.78-0.76      143      138       28             4.9     26031.65     2.14    0.288    0.302     0.331
0.76-0.71      106      103       32             3.2     27200.38     2.20    0.244    0.276     0.309
------------------------------------------------------------------------------------------------------
 inf-0.71     4955     4909      285            17.2    118934.04     6.90    0.160    0.219     0.085
 inf-0.80     4633     4595      217            21.2    125466.37     7.23    0.159    0.215     0.082
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      804       29       28   96.6     28.7    304525.25    75.55    0.129    0.009
1.67-1.28      851       28       28  100.0     30.4    146752.63    38.68    0.152    0.014
1.27-1.12      719       28       28  100.0     25.7    115672.35    32.78    0.170    0.021
1.10-1.02      620       28       28  100.0     22.1     84468.69    26.17    0.203    0.029
1.01-0.93      458       28       28  100.0     16.4     56900.76    14.57    0.265    0.040
0.93-0.88      452       28       28  100.0     16.1     37750.58    10.91    0.223    0.062
0.88-0.84      416       29       29  100.0     14.3     48404.11    10.50    0.169    0.042
0.83-0.78      348       28       28  100.0     12.4     25659.44     7.02    0.259    0.089
0.78-0.76      138       28       28  100.0      4.9     26031.65     4.72    0.288    0.164
0.76-0.71      103       52       32   61.5      3.2     27200.38     4.36    0.244    0.175
--------------------------------------------------------------------------------------------
 inf-0.71     4909      306      285   93.1     17.2    118934.04    31.16    0.160    0.030
 inf-0.80     4595      218      217   99.5     21.2    125466.37    32.97    0.159    0.022
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095145    0.057583   -0.043853   (  0.000022    0.000022    0.000008 )
      -0.067635   -0.138795   -0.029800   (  0.000019    0.000018    0.000007 )
      -0.141471    0.105029   -0.015252   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033641    0.000008    0.000001   (  0.000008    0.000005    0.000002 )
       0.000008    0.033611    0.000009   (  0.000005    0.000007    0.000002 )
       0.000001    0.000009    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095145    0.057583   -0.043853   (  0.000022    0.000022    0.000008 )
      -0.067635   -0.138795   -0.029800   (  0.000019    0.000018    0.000007 )
      -0.141471    0.105029   -0.015252   (  0.000021    0.000021    0.000008 )
   M - matrix:
       0.033631    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033631    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8672(5)  3.8689(4) 12.8566(18)       
      90.051(9)  90.004(11) 90.013(9)   
      V = 192.36(4) 
    unit cell:
       3.8680(2)  3.8680(2) 12.8572(17)       
      90.0       90.0       90.0        
      V = 192.36(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 30.000,50 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-2192.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-1995.7251 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3110
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.70 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      662    1810    2652    3274    3718    5008    6744    8446    9458    9854    9910
Percent      6.7    18.3    26.8    33.0    37.5    50.5    68.1    85.2    95.4    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4952     99.92 (completely separated)
 10- 20            4      0.08
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4956    100.00%
Overall                   0.08% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    389429           495        952209.82          67.46     100.00
    389023-    173519           495        258760.77          34.14     100.00
    172998-    100273           495        131426.59          21.63     100.00
    100092-     58060           495         76804.23          14.81     100.00
     58019-     34621           495         44730.38           9.86     100.00
     34613-     19220           495         26316.23           6.68      94.34
     19194-      9986           495         14286.67           3.85      54.55
      9973-      5050           495          7310.82           2.18      18.99
      5044-      1240           495          3097.39           0.95       2.42
      1212-    -23949           500         -1731.53          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          4955        151166.69          16.11      66.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           495        466649.92          42.97       85.86
      1.87-      1.60           495        213453.41          25.40       80.61
      1.60-      1.34           495        231891.47          22.67       84.65
      1.34-      1.22           495        104705.04          14.26       70.10
      1.22-      1.10           495        172008.48          19.72       80.81
      1.10-      1.02           495        111865.05          13.46       82.02
      1.02-      0.93           495         66831.89           7.61       56.77
      0.93-      0.87           495         52677.32           6.26       48.28
      0.87-      0.82           495         59596.03           5.45       46.26
      0.82-      0.71           500         33180.12           3.43       34.60
------------------------------------------------------------------------------------
      6.42-      0.71          4955        151166.69          16.11       66.96
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:17:58 2017
Sorting 4955 observations
91 unique observations with >     7.00 F2/sig(F2)
4955 observations in 11 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      48     911
Total number of frames 911
Maximum number of 91 frame scales suggested for reliable scaling
Glued frame scales: 11 frame = 1 scale
4955 observations in 11 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       9      20
    3       0      10      31
    4       0       5      37
    5       0       5      43
    6       0       9      53
    7       0       9      63
    8       0       9      73
    9       0       4      78
   10       0       6      85
   11       0       4      90
Total number of frames 90
Number of detector regions 16
Observations within the detector region: min=148 (region #14), max=478 (region #4), average=309.7
2605 observations >     7.00 F2/sig(F2)
2605 observations in 11 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       9      20
    3       0      10      31
    4       0       5      37
    5       0       5      43
    6       0       9      53
    7       0       9      63
    8       0       9      73
    9       0       4      78
   10       0       6      85
   11       0       4      90
Total number of frames 90
Observations within the detector region: min=76 (region #14), max=254 (region #9), average=162.8
Removing 'redundancy=1' reflections
Average redundancy: 23.4 (Out of 2605 removed 4 = 2601, unique = 111)
2601 observations in 11 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       9      20
    3       0      10      31
    4       0       5      37
    5       0       5      43
    6       0       9      53
    7       0       9      63
    8       0       9      73
    9       0       4      78
   10       0       6      85
   11       0       4      90
Total number of frames 90
Observations within the detector region: min=76 (region #14), max=254 (region #9), average=162.6
111 unique data precomputed (should be 111)
111 unique data with 2601 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 23.4 (Out of 2601 removed 0 = 2601, unique = 111)
111 unique data precomputed (should be 111)
111 unique data with 2601 observations
RMS deviation of equivalent data = 0.51416
Rint = 0.27845
10 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.25249,  wR=   0.47738
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.27297,  wR=   0.45906,  Acormin=0.571,  Acormax=1.591, Acor_av=0.921
 F test:    Probability=0.000, F=     0.854
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.27172,  wR=   0.45647,  Acormin=0.526,  Acormax=1.608, Acor_av=0.919
 F test:    Probability=0.000, F=     0.861
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.24556,  wR=   0.41340,  Acormin=0.347,  Acormax=2.243, Acor_av=0.851
 F test:    Probability=0.893, F=     1.051
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.24130,  wR=   0.40873,  Acormin=0.275,  Acormax=2.325, Acor_av=0.849
 F test:    Probability=0.981, F=     1.087
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.24909,  wR=   0.41619,  Acormin=0.303,  Acormax=2.371, Acor_av=0.780
 F test:    Probability=0.000, F=     0.936
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.23034,  wR=   0.38579,  Acormin=0.273,  Acormax=2.654, Acor_av=0.811
 F test:    Probability=0.986, F=     1.093
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.22659,  wR=   0.38190,  Acormin=0.243,  Acormax=2.623, Acor_av=0.809
 F test:    Probability=0.783, F=     1.032
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.23838,  wR=   0.39111,  Acormin=0.132,  Acormax=2.641, Acor_av=0.745
 F test:    Probability=0.000, F=     0.930
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.32570,  wR=   0.47601,  Acormin=-0.205,  Acormax=2.461, Acor_av=0.439
 F test:    Probability=0.000, F=     0.496
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.26083,  wR=   0.37861,  Acormin=-0.098,  Acormax=2.346, Acor_av=0.644
 F test:    Probability=0.000, F=     0.774
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.29934,  wR=   0.40595,  Acormin=-0.231,  Acormax=1.912, Acor_av=0.533
 F test:    Probability=0.000, F=     0.587
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.22523,  wR=   0.34181,  Acormin=0.007,  Acormax=0.188, Acor_av=0.058
 F test:    Probability=0.797, F=     1.034
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.21867,  wR=   0.33591,  Acormin=0.007,  Acormax=0.199, Acor_av=0.059
 F test:    Probability=0.985, F=     1.092
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.21476,  wR=   0.33148,  Acormin=0.009,  Acormax=0.221, Acor_av=0.059
 F test:    Probability=0.998, F=     1.125

Final absorption model (ne=6, no=0):
   Rint=   0.23034, Acormin=0.273, Acormax=2.654, Acor_av=0.811

Combined refinement in use
Rint:    0.29854
There are 90 active scales (one needs to be fixed)
Refinement control: frame scale #57 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00392
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 140 pars with 9870 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.51416
Using Levenberg-Marquardt:    0.00010
New wR=   0.22677
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27845 with corrections    0.17867
Rint for all data:        0.29854 with corrections    0.19730
11 observations identified as outliers and rejected
Cycle 2
wR=   0.20399
Using Levenberg-Marquardt:    0.00001
New wR=   0.19484
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26146 with corrections    0.15976
Rint for all data:        0.29854 with corrections    0.18846
2 observations identified as outliers and rejected
Cycle 3
wR=   0.19133
Using Levenberg-Marquardt:    0.00000
New wR=   0.18748
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26093 with corrections    0.15410
Rint for all data:        0.29854 with corrections    0.18439
0 observations identified as outliers and rejected
Cycle 4
wR=   0.18748
Using Levenberg-Marquardt:    0.00000
New wR=   0.18714
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26093 with corrections    0.15358
Rint for all data:        0.29854 with corrections    0.18371
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18714
Using Levenberg-Marquardt:    0.00000
New wR=   0.18688
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26093 with corrections    0.15326
Rint for all data:        0.29854 with corrections    0.18333
0 observations identified as outliers and rejected
Final wR=   0.18688
Final frame scales: Min=  0.7404 Max=  1.4519
Final detector scales: Min=  0.8637 Max=  1.0023
Final absorption correction factors: Amin=  0.1032 Amax=  1.6447
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-26488.7793 max=3470058.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=268.3576 max=51226.1836

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/11 frame:2/111
4955 reflections read from tmp file
1008 reflections are rejected (1003 as outliers, 5 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      6      7      6      9      8      8      3     10    146

Initial Chi^2=   2.62328
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.89456
Current error model SIG(F2)^2 = 354.42*I_RAW +  34.97*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97939
Current error model SIG(F2)^2 = 280.84*I_RAW +  75.19*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99489
Current error model SIG(F2)^2 = 261.47*I_RAW +  92.31*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99840
Current error model SIG(F2)^2 = 255.22*I_RAW +  98.93*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99945
Current error model SIG(F2)^2 = 253.03*I_RAW + 101.39*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99981
Current error model SIG(F2)^2 = 252.25*I_RAW + 102.28*I_BACK+(0.00000*<F2>)^2
Cycle 7, Chi^2=   0.99993
Current error model SIG(F2)^2 = 251.97*I_RAW + 102.61*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99993
Final error model SIG(F2)^2 = 251.97*I_RAW + 102.61*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3470058-    334159           495        739156.35          27.92     100.00
    332074-    142081           495        217005.74          13.73     100.00
    142035-     83967           495        106400.23           9.90      99.60
     83856-     48955           495         66171.25           6.86      96.97
     48932-     30200           495         38960.47           4.98      93.74
     30153-     18161           495         23626.18           3.78      65.05
     18152-      9625           495         13664.40           2.73      32.73
      9624-      4383           495          6737.67           1.70       4.44
      4381-      1101           495          2737.49           1.02       0.40
      1101-    -26489           500         -1980.28          -0.35       0.00
------------------------------------------------------------------------------------
   3470058-    -26489          4955        121123.60           7.22      59.23
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           495        361924.42          18.16       82.42
      1.87-      1.60           495        186109.78          10.96       74.34
      1.60-      1.34           495        183369.02           9.93       76.77
      1.34-      1.22           495         86082.10           6.42       63.03
      1.22-      1.10           495        135965.28           8.69       75.96
      1.10-      1.02           495         87384.15           6.23       69.70
      1.02-      0.93           495         55854.07           3.77       48.08
      0.93-      0.87           495         43943.93           3.17       41.62
      0.87-      0.82           495         44243.71           2.88       34.34
      0.82-      0.71           500         27307.19           2.03       26.40
------------------------------------------------------------------------------------
      6.42-      0.71          4955        121123.60           7.22       59.23
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           495        361924.42          18.16       82.42
      6.42-      1.60           990        274017.10          14.56       78.38
      6.42-      1.34          1485        243801.07          13.02       77.85
      6.42-      1.22          1980        204371.33          11.37       74.14
      6.42-      1.10          2475        190690.12          10.83       74.51
      6.42-      1.02          2970        173472.46          10.06       73.70
      6.42-      0.93          3465        156669.83           9.17       70.04
      6.42-      0.87          3960        142579.09           8.42       66.49
      6.42-      0.82          4455        131652.94           7.80       62.92
      6.42-      0.71          4955        121123.60           7.22       59.23
------------------------------------------------------------------------------------
      6.42-      0.71          4955        121123.60           7.22       59.23
 
Scale applied to data: s=0.288 (maximum obs:3470058.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.183; Rsigma      0.083:  data 4955  -> merged 208
With outlier rejection...
Rint      0.168; Rsigma      0.083:  data 4925  -> merged 208
Rejected total: 30, method kkm 13, method Blessing 17

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713822, 6.428589


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.89 -    2.14       15       16    26.00    93.75      390
   2.08 -    1.60       16       16    40.81   100.00      653
   1.55 -    1.29       16       16    36.31   100.00      581
   1.29 -    1.18       16       16    35.63   100.00      570
   1.17 -    1.07       16       16    29.00   100.00      464
   1.06 -    0.97       16       16    30.94   100.00      495
   0.97 -    0.93       16       16    23.69   100.00      379
   0.93 -    0.88       16       16    20.88   100.00      334
   0.88 -    0.85       16       16    22.75   100.00      364
   0.84 -    0.80       19       19    19.84   100.00      377
 ---------------------------------------------------------------
  12.89 -    0.80      162      163    28.44    99.39     4607
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:17:57 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.867179   3.868926  12.856637  90.0510  90.0043  90.0130 

    4909 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    6.90


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2446   2464   2418   2455   3664   3280   3294   4909


N (int>3sigma) =      0   1427   1455   1540   1259   2211   1913   1914   2872


Mean intensity =    0.0   40.7   40.4   27.6   17.6   36.3   40.5   40.3   39.6


Mean int/sigma =    0.0    7.1    7.1    6.3    4.5    6.9    6.9    6.9    6.9

Lattice type: P chosen          Volume:       192.36

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    1.0000  0.0000  0.0000    0.0000  1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.867    3.869   12.857   90.05   90.00   90.01 

Niggli form:     a.a =    14.955      b.b =    14.969      c.c =   165.293
                 b.c =    -0.044      a.c =    -0.004      a.b =    -0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.047    TETRAGONAL P-lattice R(int) = 0.161 [  4624] Vol =    192.4
Cell:    3.867   3.869  12.857   90.05   90.00   90.01    Volume:       192.36
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.046  ORTHORHOMBIC C-lattice R(int) = 0.160 [  4580] Vol =    384.7
Cell:    5.470   5.471  12.857   90.03   90.04   89.97    Volume:       384.72
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.045  ORTHORHOMBIC P-lattice R(int) = 0.159 [  4562] Vol =    192.4
Cell:    3.867   3.869  12.857   90.05   90.00   90.01    Volume:       192.36
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.043    MONOCLINIC C-lattice R(int) = 0.159 [  4347] Vol =    192.4
Cell:    5.470   5.471  12.857   89.97   90.04   90.03    Volume:       384.72
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.043    MONOCLINIC C-lattice R(int) = 0.159 [  4347] Vol =    192.4
Cell:    5.470   5.471  12.857   90.03   90.04   89.97    Volume:       384.72
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.044    MONOCLINIC P-lattice R(int) = 0.158 [  4334] Vol =    192.4
Cell:    3.867   3.869  12.857   90.05   90.00   90.01    Volume:       192.36
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.044    MONOCLINIC P-lattice R(int) = 0.157 [  4377] Vol =    192.4
Cell:    3.867  12.857   3.869   90.05   90.01   90.00    Volume:       192.36
Matrix:-1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.005    MONOCLINIC P-lattice R(int) = 0.158 [  4330] Vol =    192.4
Cell:    3.869   3.867  12.857   90.00   90.05   90.01    Volume:       192.36
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.154 [  3939] Vol =    192.4
Cell:    3.867   3.869  12.857   90.05   90.00   90.01    Volume:       192.36
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2446   2464   2418   2455   3664   3280   3294   4909


N (int>3sigma) =      0   1427   1455   1540   1259   2211   1913   1914   2872


Mean intensity =    0.0   40.7   40.4   27.6   17.6   36.3   40.5   40.3   39.6


Mean int/sigma =    0.0    7.1    7.1    6.3    4.5    6.9    6.9    6.9    6.9


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.020 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        58    90   127    37   815   770   775   517
 N I>3s   35    56     0     0   588   487   455   294
 <I>    76.9  83.9   0.0  -0.5  36.8  45.7  22.8  34.6
 <I/s>   8.8   9.6   0.2   0.1   8.5   8.6   5.4   6.3


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.160     4508
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.160     4581

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.867179   3.868926  12.856637  90.0510  90.0043  90.0130
ZERR    1.00   0.000470   0.000380   0.001780   0.0095   0.0106   0.0089
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2522854-  232420      711      692       26   26.6    596623.73    24.20    0.140    0.184
   219457-   90253      699      693       26   26.7    135678.73    10.56    0.180    0.249
    87946-   44148      675      674       26   25.9     68621.54     7.03    0.233    0.311
    43198-   23919      704      704       26   27.1     33114.88     4.42    0.281    0.345
    23189-   10997      670      670       26   25.8     16837.21     3.09    0.307    0.419
    10929-    4762      469      467       26   18.0      7560.34     1.59    0.417    0.592
     4602-    1054      613      611       26   23.5      2660.15     0.85    0.693    1.312
      804-  -11960      414      414       26   15.9      -352.66     0.06    0.997    3.003
------------------------------------------------------------------------------------------
  2522854-  -11960     4955     4925      208   23.7    120354.06     7.16    0.168    0.222
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      811      805       26            31.0    304467.29    16.00    0.133    0.178     0.040
1.67-1.26      967      963       26            37.0    134393.92     8.10    0.151    0.165     0.073
1.26-1.07      845      838       26            32.2    113407.14     7.34    0.187    0.252     0.091
1.07-0.94      735      733       26            28.2     83676.04     5.50    0.237    0.340     0.123
0.94-0.88      591      587       26            22.6     46296.62     3.38    0.239    0.300     0.194
0.87-0.81      568      565       26            21.7     41603.08     2.78    0.201    0.235     0.200
0.81-0.76      307      306       26            11.8     21654.71     1.70    0.373    0.511     0.330
0.76-0.71      131      128       26             4.9     35533.71     2.63    0.254    0.291     0.280
------------------------------------------------------------------------------------------------------
 inf-0.71     4955     4925      208            23.7    120354.06     7.16    0.168    0.222     0.083
 inf-0.80     4633     4607      162            28.4    126893.86     7.51    0.165    0.215     0.079
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      805       27       26   96.3     31.0    304467.29    83.05    0.133    0.008
1.67-1.26      963       26       26  100.0     37.0    134393.92    47.74    0.151    0.013
1.26-1.07      838       26       26  100.0     32.2    113407.14    40.05    0.187    0.019
1.07-0.94      733       26       26  100.0     28.2     83676.04    29.03    0.237    0.027
0.94-0.88      587       26       26  100.0     22.6     46296.62    15.91    0.239    0.045
0.87-0.81      565       26       26  100.0     21.7     41603.08    12.11    0.201    0.042
0.81-0.76      306       26       26  100.0     11.8     21654.71     6.44    0.373    0.130
0.76-0.71      128       36       26   72.2      4.9     35533.71     6.75    0.254    0.139
--------------------------------------------------------------------------------------------
 inf-0.71     4925      219      208   95.0     23.7    120354.06    37.91    0.168    0.023
 inf-0.80     4607      163      162   99.4     28.4    126893.86    40.08    0.165    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:20:37 2017)
ID: 2156; threads 26; handles 891; mem 411580.00 (811488.00)kB; time: 2d 22h 45m 20s

MEMORY INFO: Memory PF:981.0, Ph:991.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:403.8,peak PF: 507.8, WS: 225.6, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:20:37 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000022    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000026    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000021    0.000008 )
      3.86872 (    0.00049 )     3.86925 (    0.00054 )    12.88557 (    0.00180 )
     89.93104 (    0.01133 )    89.70881 (    0.01082 )    89.99474 (    0.01085 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:20:38 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000022    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000026    0.000026    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033669   -0.000007    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000007    0.033590    0.000003   (  0.000006    0.000009    0.000002 )
       0.000005    0.000003    0.003043   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(18)       
      89.931(11) 89.709(11) 89.995(11)  
      V = 192.88(4) 
    unit cell:
       3.8679(2)  3.8679(2) 12.8570(17)       
      90.0       90.0       90.0        
      V = 192.35(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.069)   |    0.730 ( 0.064)   |    3.387 ( 1.198)   |
  2.51- 1.91  |         8    |    0.973 ( 0.163)   |    0.718 ( 0.064)   |    2.729 ( 0.488)   |
  1.91- 1.71  |         8    |    1.017 ( 0.219)   |    0.662 ( 0.127)   |    3.325 ( 0.650)   |
  1.71- 1.67  |         8    |    0.982 ( 0.300)   |    0.651 ( 0.151)   |    2.287 ( 1.240)   |
  1.60- 1.43  |         8    |    1.234 ( 0.298)   |    0.695 ( 0.085)   |    3.579 ( 1.442)   |
  1.43- 1.33  |         8    |    1.253 ( 0.404)   |    0.667 ( 0.130)   |    4.162 ( 1.288)   |
  1.33- 1.20  |         8    |    1.955 ( 0.576)   |    0.764 ( 0.121)   |    3.310 ( 0.468)   |
  1.20- 1.14  |         8    |    1.877 ( 0.529)   |    0.752 ( 0.197)   |    3.499 ( 1.499)   |
  1.14- 1.04  |         8    |    1.555 ( 0.457)   |    0.590 ( 0.069)   |    2.961 ( 1.664)   |
  1.04- 0.80  |        12    |    1.742 ( 0.814)   |    0.610 ( 0.122)   |    2.800 ( 1.099)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        84    |    1.366 ( 0.600)   |    0.680 ( 0.132)   |    3.185 ( 1.272)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 2.52  |         7    |    1.543 ( 0.489)   |    0.792 ( 0.074)   |    1.955 ( 1.115)   |
  2.52- 2.30  |         7    |    1.894 ( 0.565)   |    0.756 ( 0.075)   |    2.909 ( 0.439)   |
  2.30- 1.94  |         7    |    1.985 ( 0.433)   |    0.773 ( 0.093)   |    2.859 ( 0.891)   |
  1.88- 1.69  |         7    |    2.415 ( 0.481)   |    0.802 ( 0.052)   |    2.780 ( 1.084)   |
  1.68- 1.60  |         7    |    2.268 ( 0.681)   |    0.753 ( 0.151)   |    2.892 ( 0.705)   |
  1.60- 1.44  |         7    |    2.268 ( 0.523)   |    0.707 ( 0.147)   |    2.740 ( 1.337)   |
  1.43- 1.34  |         7    |    1.957 ( 0.603)   |    0.629 ( 0.124)   |    1.895 ( 0.971)   |
  1.26- 1.14  |         7    |    2.077 ( 0.508)   |    0.720 ( 0.114)   |    2.133 ( 0.631)   |
  1.14- 1.10  |         7    |    2.157 ( 0.702)   |    0.759 ( 0.070)   |    1.653 ( 0.981)   |
  1.06- 0.91  |         8    |    1.894 ( 0.375)   |    0.722 ( 0.101)   |    1.975 ( 1.127)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 0.91  |        71    |    2.044 ( 0.592)   |    0.741 ( 0.115)   |    2.374 ( 1.074)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 11 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=74, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=74, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=74, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=50, end=74,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_50.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_50.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_50.rpb
PROFFITPEAK info: 259 peaks in the peak location table
UB fit with 72 obs out of 90 (total:90,skipped:0) (80.00%)
   UB - matrix:
       0.096155    0.057356   -0.043867   (  0.000475    0.000374    0.000077 )
      -0.066883   -0.138754   -0.029506   (  0.000420    0.000331    0.000068 )
      -0.140855    0.104819   -0.015385   (  0.000536    0.000422    0.000087 )
   M - matrix:
       0.033559    0.000031   -0.000077   (  0.000185    0.000112    0.000030 )
       0.000031    0.033529   -0.000035   (  0.000112    0.000135    0.000025 )
      -0.000077   -0.000035    0.003032   (  0.000030    0.000025    0.000008 )
    unit cell:
       3.872(9)  3.874(8) 12.88(2)        
      89.80(16) 89.56(17) 90.05(18) 
      V = 193.2(7) 
UB fit with 72 obs out of 90 (total:90,skipped:0) (80.00%)
   UB - matrix:
       0.096155    0.057356   -0.043867   (  0.000475    0.000374    0.000077 )
      -0.066883   -0.138754   -0.029506   (  0.000420    0.000331    0.000068 )
      -0.140855    0.104819   -0.015385   (  0.000536    0.000422    0.000087 )
   M - matrix:
       0.033559    0.000031   -0.000077   (  0.000185    0.000112    0.000030 )
       0.000031    0.033529   -0.000035   (  0.000112    0.000135    0.000025 )
      -0.000077   -0.000035    0.003032   (  0.000030    0.000025    0.000008 )
    unit cell:
       3.872(9)  3.874(8) 12.88(2)        
      89.80(16) 89.56(17) 90.05(18) 
      V = 193.2(7) 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
OTKP changes: 49 1 1 1 
UB fit with 73 obs out of 90 (total:90,skipped:0) (81.11%)
   UB - matrix:
       0.095625    0.057477   -0.043857   (  0.000385    0.000295    0.000070 )
      -0.066989   -0.138611   -0.029491   (  0.000371    0.000284    0.000067 )
      -0.141066    0.104978   -0.015329   (  0.000443    0.000340    0.000080 )
   M - matrix:
       0.033531   -0.000027   -0.000056   (  0.000153    0.000094    0.000025 )
      -0.000027    0.033537   -0.000042   (  0.000094    0.000112    0.000021 )
      -0.000056   -0.000042    0.003028   (  0.000025    0.000021    0.000008 )
    unit cell:
       3.874(7)  3.873(7) 12.89(2)        
      89.76(14) 89.68(14) 89.95(15) 
      V = 193.4(6) 
OTKP changes: 51 1 1 1 
OTKP changes: 51 1 1 1 
OTKP changes: 51 1 1 1 
OTKP changes: 51 1 1 1 
OTKP changes: 51 1 1 1 
OTKP changes: 51 1 1 1 
90 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_11"
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
HKL list info: 539 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -98.94 ph=      0.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=74, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=74, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=74, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=50, end=74,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_50.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_50.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_50.rpb
59 of 156 peaks identified as outliers and rejected
97 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
97 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11.tabbin file
97 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.26- 2.51  |        10    |    1.758 ( 0.320)   |    0.753 ( 0.068)   |    2.566 ( 1.227)   |
  2.51- 1.93  |        10    |    2.105 ( 0.354)   |    0.744 ( 0.080)   |    2.848 ( 0.943)   |
  1.92- 1.72  |        10    |    2.487 ( 0.629)   |    0.818 ( 0.069)   |    2.696 ( 0.915)   |
  1.71- 1.66  |        10    |    3.148 ( 0.886)   |    0.719 ( 0.090)   |    2.308 ( 1.023)   |
  1.61- 1.43  |        10    |    2.459 ( 0.484)   |    0.774 ( 0.095)   |    2.479 ( 1.135)   |
  1.43- 1.34  |        10    |    3.251 ( 1.066)   |    0.781 ( 0.120)   |    2.291 ( 0.850)   |
  1.34- 1.20  |        10    |    3.378 ( 1.002)   |    0.775 ( 0.156)   |    1.852 ( 1.118)   |
  1.20- 1.15  |        10    |    3.070 ( 1.094)   |    0.707 ( 0.130)   |    2.242 ( 1.320)   |
  1.14- 1.04  |        10    |    3.180 ( 1.223)   |    0.784 ( 0.134)   |    2.204 ( 0.900)   |
  1.04- 0.77  |         7    |    2.511 ( 0.796)   |    0.712 ( 0.114)   |    2.339 ( 1.204)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.26- 0.77  |        97    |    2.742 ( 0.995)   |    0.758 ( 0.114)   |    2.384 ( 1.104)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
UB fit with 94 obs out of 97 (total:97,skipped:0) (96.91%)
   UB - matrix:
       0.095089    0.056794   -0.043863   (  0.000118    0.000082    0.000028 )
      -0.067447   -0.138869   -0.029463   (  0.000137    0.000095    0.000033 )
      -0.141289    0.104920   -0.015485   (  0.000100    0.000069    0.000024 )
   M - matrix:
       0.033554   -0.000057    0.000004   (  0.000041    0.000027    0.000008 )
      -0.000057    0.033518   -0.000024   (  0.000027    0.000032    0.000007 )
       0.000004   -0.000024    0.003032   (  0.000008    0.000007    0.000003 )
    unit cell:
       3.872(2)  3.874(2) 12.882(7)       
      89.86(4)  90.02(4)  89.90(4)  
      V = 193.25(18) 
OTKP changes: 95 1 1 1 
OTKP changes: 95 1 1 1 
   No constraint
   UB - matrix:
       0.095473    0.057123   -0.043971   (  0.000118    0.000081    0.000028 )
      -0.067392   -0.138947   -0.029485   (  0.000133    0.000092    0.000032 )
      -0.141504    0.105037   -0.015489   (  0.000097    0.000067    0.000023 )
   M - matrix:
       0.033680   -0.000046   -0.000019   (  0.000040    0.000026    0.000008 )
      -0.000046    0.033602   -0.000042   (  0.000026    0.000031    0.000007 )
      -0.000019   -0.000042    0.003043   (  0.000008    0.000007    0.000003 )
   Constraint
   UB - matrix:
       0.095473    0.057123   -0.043971   (  0.000118    0.000081    0.000028 )
      -0.067392   -0.138947   -0.029485   (  0.000133    0.000092    0.000032 )
      -0.141504    0.105037   -0.015489   (  0.000097    0.000067    0.000023 )
   M - matrix:
       0.033630    0.000000    0.000000   (  0.000014    0.000000    0.000000 )
       0.000000    0.033630    0.000000   (  0.000000    0.000014    0.000000 )
       0.000000    0.000000    0.003055   (  0.000000    0.000000    0.000002 )
UB fit with 95 obs out of 97 (total:97,skipped:0) (97.94%)
    unit cell:
       3.865(2)  3.869(2) 12.859(7)       
      89.76(4)  89.89(4)  89.92(4)  
      V = 192.31(18) 
    unit cell:
       3.8699(8)  3.8699(8) 12.841(5)       
      90.0       90.0       90.0      
      V = 192.31(9) 

*** 3D peak analysis started - run 11 (2nd cycle) ***
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
HKL list info: 536 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -98.94 ph=      0.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=74, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=74, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=74, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=50, end=74,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_50.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_50.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_50.rpb
53 of 150 peaks identified as outliers and rejected
97 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
97 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11.tabbin file
97 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.22- 2.73  |        10    |    1.725 ( 0.347)   |    0.727 ( 0.091)   |    2.826 ( 1.090)   |
  2.73- 2.13  |        10    |    2.080 ( 0.331)   |    0.744 ( 0.077)   |    2.528 ( 1.134)   |
  2.08- 1.85  |        10    |    2.305 ( 0.379)   |    0.795 ( 0.069)   |    2.622 ( 0.956)   |
  1.83- 1.66  |        10    |    2.977 ( 0.661)   |    0.768 ( 0.107)   |    2.493 ( 1.046)   |
  1.66- 1.48  |        10    |    2.392 ( 0.392)   |    0.725 ( 0.055)   |    2.677 ( 0.925)   |
  1.48- 1.34  |        10    |    2.992 ( 0.501)   |    0.793 ( 0.135)   |    2.662 ( 0.965)   |
  1.34- 1.23  |        10    |    2.805 ( 0.907)   |    0.744 ( 0.147)   |    2.364 ( 1.205)   |
  1.21- 1.17  |        10    |    2.933 ( 0.937)   |    0.710 ( 0.098)   |    1.770 ( 1.136)   |
  1.15- 1.07  |        10    |    2.996 ( 0.929)   |    0.760 ( 0.126)   |    2.312 ( 1.075)   |
  1.06- 0.80  |         7    |    2.748 ( 0.504)   |    0.727 ( 0.125)   |    2.214 ( 1.100)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.22- 0.80  |        97    |    2.590 ( 0.770)   |    0.750 ( 0.110)   |    2.454 ( 1.104)   |

Optimal grid size for profile fitting: 15 x 15


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.5  |       155    |    1.483 ( 0.559)   |    0.817 ( 0.091)   |    3.238 ( 1.004)   |
 12.5-17.9  |       155    |    1.676 ( 0.708)   |    0.825 ( 0.089)   |    3.193 ( 1.067)   |
 17.9-22.5  |       155    |    1.681 ( 0.812)   |    0.793 ( 0.112)   |    3.091 ( 1.035)   |
 22.6-25.4  |       155    |    1.687 ( 0.735)   |    0.753 ( 0.116)   |    2.904 ( 1.047)   |
 25.4-28.2  |       155    |    1.638 ( 0.675)   |    0.718 ( 0.096)   |    2.923 ( 1.059)   |
 28.2-31.6  |       155    |    1.713 ( 0.643)   |    0.700 ( 0.107)   |    2.846 ( 1.046)   |
 31.6-34.4  |       155    |    1.564 ( 0.727)   |    0.669 ( 0.120)   |    2.900 ( 1.067)   |
 34.4-37.4  |       155    |    1.694 ( 0.679)   |    0.668 ( 0.119)   |    2.791 ( 1.154)   |
 37.4-41.5  |       155    |    1.742 ( 0.725)   |    0.635 ( 0.121)   |    2.766 ( 1.175)   |
 41.5-49.7  |       157    |    1.612 ( 0.702)   |    0.582 ( 0.105)   |    2.526 ( 1.052)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1552    |    1.649 ( 0.703)   |    0.716 ( 0.133)   |    2.917 ( 1.091)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0021 b=0.92
 e2 dimension: a=-0.0111 b=1.35
 e3 dimension: a=-0.0044 b=1.20

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3630 lp-corr:      2005
Maximum peak integral for reflections I/sig<=    100 - raw:    443454 lp-corr:    123571
Maximum peak integral for reflections I/sig<=  10000 - raw:    964840 lp-corr:    239633
PROFFITPEAK - Finished at Mon May 08 21:20:52 2017
PROFFITMAIN - Started at Mon May 08 21:20:52 2017
OTKP changes: 1532 2 9 8 
OTKP changes: 1532 2 9 8 
OTKP changes: 1532 2 9 8 
   No constraint
   UB - matrix:
       0.095047    0.057469   -0.043840   (  0.000022    0.000021    0.000008 )
      -0.067683   -0.138526   -0.029752   (  0.000024    0.000023    0.000008 )
      -0.141418    0.105057   -0.015254   (  0.000021    0.000020    0.000007 )
   M - matrix:
       0.033614   -0.000019    0.000004   (  0.000008    0.000006    0.000002 )
      -0.000019    0.033529   -0.000001   (  0.000006    0.000008    0.000002 )
       0.000004   -0.000001    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095047    0.057469   -0.043840   (  0.000022    0.000021    0.000008 )
      -0.067683   -0.138526   -0.029752   (  0.000024    0.000023    0.000008 )
      -0.141418    0.105057   -0.015254   (  0.000021    0.000020    0.000007 )
   M - matrix:
       0.033578    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033578    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000001 )
UB fit with 1535 obs out of 1552 (total:1552,skipped:0) (98.90%)
    unit cell:
       3.8687(5)  3.8736(5) 12.8650(17)       
      89.997(11) 90.023(10) 89.968(10)  
      V = 192.80(4) 
    unit cell:
       3.87114(14)  3.87114(14) 12.8653(11)       
      90.0         90.0         90.0        
      V = 192.795(19) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed

*** 3D integration started - run 11 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -98.94 ph=      0.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
UB fit with 83 obs out of 97 (total:97,skipped:0) (85.57%)
   UB - matrix:
       0.095202    0.056361   -0.043899   (  0.000178    0.000126    0.000038 )
      -0.067374   -0.139144   -0.029429   (  0.000191    0.000135    0.000041 )
      -0.141169    0.104727   -0.015546   (  0.000150    0.000107    0.000032 )
   M - matrix:
       0.033531   -0.000044   -0.000002   (  0.000060    0.000039    0.000012 )
      -0.000044    0.033505   -0.000007   (  0.000039    0.000046    0.000010 )
      -0.000002   -0.000007    0.003035   (  0.000012    0.000010    0.000004 )
    unit cell:
       3.874(3)  3.875(3) 12.875(10)       
      89.96(6)  89.99(6)  89.93(6)   
      V = 193.3(3) 
OTKP changes: 93 1 1 1 
OTKP changes: 93 1 1 1 
OTKP changes: 93 1 1 1 
OTKP changes: 93 1 1 1 
OTKP changes: 93 1 1 1 
OTKP changes: 93 1 1 1 
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
HKL list info: 575 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 11) *******
   No constraint
   UB - matrix:
       0.095110    0.056615   -0.043886   (  0.000154    0.000103    0.000036 )
      -0.067532   -0.138966   -0.029442   (  0.000162    0.000109    0.000038 )
      -0.141222    0.104877   -0.015522   (  0.000133    0.000089    0.000031 )
   M - matrix:
       0.033550   -0.000042    0.000006   (  0.000052    0.000033    0.000011 )
      -0.000042    0.033516   -0.000021   (  0.000033    0.000037    0.000009 )
       0.000006   -0.000021    0.003034   (  0.000011    0.000009    0.000004 )
   Constraint
   UB - matrix:
       0.095110    0.056615   -0.043886   (  0.000154    0.000103    0.000036 )
      -0.067532   -0.138966   -0.029442   (  0.000162    0.000109    0.000038 )
      -0.141222    0.104877   -0.015522   (  0.000133    0.000089    0.000031 )
   M - matrix:
       0.033549    0.000000    0.000000   (  0.000014    0.000000    0.000000 )
       0.000000    0.033549    0.000000   (  0.000000    0.000014    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000003 )
UB fit with 92 obs out of 97 (total:97,skipped:0) (94.85%)
    unit cell:
       3.872(3)  3.874(3) 12.878(9)       
      89.88(5)  90.04(5)  89.93(5)  
      V = 193.2(2) 
    unit cell:
       3.8746(8)  3.8746(8) 12.870(5)       
      90.0       90.0       90.0      
      V = 193.21(10) 
*** End best per run unit cell (run 11) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -98.94 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=74, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=74, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=74, width=1.000
  - Required frames: #=25, start=51, end=75,
  - Adjusted required frames (end): #=25, start=50, end=74,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_50.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_11_50.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_11_50.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095096    0.057513   -0.043866   (  0.000022    0.000022    0.000008 )
      -0.067769   -0.138684   -0.029776   (  0.000025    0.000025    0.000009 )
      -0.141532    0.105098   -0.015253   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033667   -0.000007    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000007    0.033586    0.000003   (  0.000006    0.000009    0.000002 )
       0.000005    0.000003    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095096    0.057513   -0.043866   (  0.000022    0.000022    0.000008 )
      -0.067769   -0.138684   -0.029776   (  0.000025    0.000025    0.000009 )
      -0.141532    0.105098   -0.015253   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033632    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033632    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 1535 obs out of 1552 (total:1552,skipped:0) (98.90%)
    unit cell:
       3.8657(5)  3.8703(5) 12.8571(18)       
      90.020(11) 90.030(11) 89.988(11)  
      V = 192.36(4) 
    unit cell:
       3.8680(2)  3.8680(2) 12.8570(17)       
      90.0       90.0       90.0        
      V = 192.36(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 1 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.rrpprof
5077 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:20:58 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-3316.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-3570.1769 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3292
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      338     921    1361    1678    1904    2559    3445    4319    4837    5046    5075
Percent      6.7    18.1    26.8    33.1    37.5    50.4    67.9    85.1    95.3    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5073     99.92 (completely separated)
 10- 20            4      0.08
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5077    100.00%
Overall                   0.08% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    393114           507        957307.71          68.01     100.00
    392315-    174663           507        262110.78          34.35     100.00
    174500-    101694           507        133041.74          21.85     100.00
    101596-     58997           507         77798.66          14.90     100.00
     58912-     34975           507         45210.82           9.94     100.00
     34950-     19372           507         26584.22           6.66      93.89
     19359-     10026           507         14387.72           3.86      54.64
     10025-      5092           507          7387.27           2.18      19.13
      5092-      1286           507          3152.98           0.96       2.37
      1281-    -23949           512         -1801.76          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          5075        152365.97          16.22      66.94
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           507        468564.39          43.39       85.80
      1.87-      1.60           507        211969.96          25.30       80.67
      1.60-      1.34           507        238955.09          23.21       84.81
      1.34-      1.22           507        105181.66          14.36       70.61
      1.22-      1.10           507        173432.47          19.83       80.28
      1.10-      1.02           507        111022.71          13.36       81.66
      1.02-      0.93           507         67953.78           7.66       56.80
      0.93-      0.87           507         53189.29           6.28       48.13
      0.87-      0.82           507         61022.68           5.53       46.35
      0.82-      0.71           512         33539.57           3.45       34.57
------------------------------------------------------------------------------------
      6.42-      0.71          5075        152365.97          16.22       66.94
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:20:58 2017
Sorting 5075 observations
122 unique observations with >     7.00 F2/sig(F2)
5075 observations in 11 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      72     935
Total number of frames 935
Maximum number of 122 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
5075 observations in 11 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       8      50
    5       0       8      59
    6       0      12      72
    7       0      12      85
    8       0      12      98
    9       0       6     105
   10       0       8     114
   11       0       9     124
Total number of frames 124
Number of detector regions 16
Observations within the detector region: min=156 (region #14), max=485 (region #4), average=317.2
2672 observations >     7.00 F2/sig(F2)
2672 observations in 11 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0      12      96
    9       0       6     103
   10       0       8     112
   11       0       9     122
Total number of frames 122
Observations within the detector region: min=81 (region #14), max=257 (region #5), average=167.0
Removing 'redundancy=1' reflections
Average redundancy: 18.0 (Out of 2672 removed 6 = 2666, unique = 148)
2666 observations in 11 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0      12      96
    9       0       6     103
   10       0       8     112
   11       0       9     122
Total number of frames 122
Observations within the detector region: min=81 (region #14), max=257 (region #5), average=166.6
148 unique data precomputed (should be 148)
148 unique data with 2666 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 18.0 (Out of 2666 removed 0 = 2666, unique = 148)
148 unique data precomputed (should be 148)
148 unique data with 2666 observations
RMS deviation of equivalent data = 0.50861
Rint = 0.27790
9 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.25357,  wR=   0.48183
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.27571,  wR=   0.46510,  Acormin=0.578,  Acormax=1.583, Acor_av=0.919
 F test:    Probability=0.000, F=     0.844
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.27428,  wR=   0.46331,  Acormin=0.545,  Acormax=1.598, Acor_av=0.917
 F test:    Probability=0.000, F=     0.852
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.24615,  wR=   0.41574,  Acormin=0.325,  Acormax=2.264, Acor_av=0.847
 F test:    Probability=0.911, F=     1.055
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.24239,  wR=   0.41121,  Acormin=0.241,  Acormax=2.333, Acor_av=0.845
 F test:    Probability=0.981, F=     1.087
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.25426,  wR=   0.41967,  Acormin=0.289,  Acormax=2.421, Acor_av=0.766
 F test:    Probability=0.000, F=     0.906
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.23363,  wR=   0.38897,  Acormin=0.246,  Acormax=2.593, Acor_av=0.810
 F test:    Probability=0.959, F=     1.072
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.23082,  wR=   0.38533,  Acormin=0.236,  Acormax=2.630, Acor_av=0.808
 F test:    Probability=0.716, F=     1.023
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.24520,  wR=   0.39674,  Acormin=0.110,  Acormax=2.690, Acor_av=0.733
 F test:    Probability=0.000, F=     0.904
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.32760,  wR=   0.47433,  Acormin=-0.189,  Acormax=2.599, Acor_av=0.444
 F test:    Probability=0.000, F=     0.504
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.26565,  wR=   0.38243,  Acormin=-0.112,  Acormax=2.338, Acor_av=0.643
 F test:    Probability=0.000, F=     0.768
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.30233,  wR=   0.40786,  Acormin=-0.241,  Acormax=1.901, Acor_av=0.534
 F test:    Probability=0.000, F=     0.592
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.22581,  wR=   0.34284,  Acormin=0.009,  Acormax=0.186, Acor_av=0.058
 F test:    Probability=0.922, F=     1.059
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.21879,  wR=   0.33651,  Acormin=0.008,  Acormax=0.200, Acor_av=0.059
 F test:    Probability=0.998, F=     1.123
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.21488,  wR=   0.33227,  Acormin=0.009,  Acormax=0.229, Acor_av=0.059
 F test:    Probability=1.000, F=     1.157

Final absorption model (ne=6, no=0):
   Rint=   0.23363, Acormin=0.246, Acormax=2.593, Acor_av=0.810

Combined refinement in use
Rint:    0.29870
There are 122 active scales (one needs to be fixed)
Refinement control: frame scale #34 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00387
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 172 pars with 14878 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.50861
Using Levenberg-Marquardt:    0.00010
New wR=   0.21882
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.27790 with corrections    0.17601
Rint for all data:        0.29870 with corrections    0.19480
8 observations identified as outliers and rejected
Cycle 2
wR=   0.20071
Using Levenberg-Marquardt:    0.00001
New wR=   0.18658
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26726 with corrections    0.15284
Rint for all data:        0.29870 with corrections    0.17963
1 observations identified as outliers and rejected
Cycle 3
wR=   0.18371
Using Levenberg-Marquardt:    0.00000
New wR=   0.18079
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26631 with corrections    0.14730
Rint for all data:        0.29870 with corrections    0.17518
0 observations identified as outliers and rejected
Cycle 4
wR=   0.18079
Using Levenberg-Marquardt:    0.00000
New wR=   0.18035
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26631 with corrections    0.14690
Rint for all data:        0.29870 with corrections    0.17460
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18035
Using Levenberg-Marquardt:    0.00000
New wR=   0.18018
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26631 with corrections    0.14661
Rint for all data:        0.29870 with corrections    0.17429
Final wR=   0.18018
Final frame scales: Min=  0.7483 Max=  1.7381
Final detector scales: Min=  0.8834 Max=  1.0000
Final absorption correction factors: Amin=  0.1053 Amax=  1.6835
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-25663.1484 max=3095296.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=288.5159 max=46982.3594

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/11 frame:2/111
5075 reflections read from tmp file
965 reflections are rejected (959 as outliers, 6 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     11     10     17     12     15      7      3      8    196

Initial Chi^2=   2.83318
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.89944
Current error model SIG(F2)^2 = 396.49*I_RAW +  14.58*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.95931
Current error model SIG(F2)^2 = 306.28*I_RAW +  70.41*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99368
Current error model SIG(F2)^2 = 280.55*I_RAW +  85.24*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99856
Current error model SIG(F2)^2 = 275.37*I_RAW +  89.46*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99964
Current error model SIG(F2)^2 = 274.08*I_RAW +  90.58*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99991
Current error model SIG(F2)^2 = 273.75*I_RAW +  90.87*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99991
Final error model SIG(F2)^2 = 273.75*I_RAW +  90.87*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3095296-    334123           507        745821.94          26.96     100.00
    333742-    144406           507        217791.91          13.39      99.80
    144198-     84528           507        106762.66           9.48      99.61
     84425-     48930           507         66411.86           6.70      96.45
     48887-     30325           507         39038.25           4.85      92.11
     30324-     18119           507         23633.74           3.71      62.92
     18116-      9567           507         13609.79           2.68      29.39
      9555-      4376           507          6735.26           1.68       4.34
      4370-      1115           507          2754.09           1.03       0.39
      1111-    -25663           512         -1949.17          -0.35       0.00
------------------------------------------------------------------------------------
   3095296-    -25663          5075        121938.86           7.01      58.44
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           507        368422.86          17.61       82.05
      1.87-      1.60           507        183511.57          10.51       74.36
      1.60-      1.34           507        190007.17           9.77       75.35
      1.34-      1.22           507         85535.57           6.24       62.72
      1.22-      1.10           507        135501.04           8.41       74.75
      1.10-      1.02           507         86419.16           5.99       68.84
      1.02-      0.93           507         55646.75           3.68       47.73
      0.93-      0.87           507         43837.89           3.09       40.83
      0.87-      0.82           507         44875.10           2.83       33.14
      0.82-      0.71           512         26571.94           1.97       25.00
------------------------------------------------------------------------------------
      6.42-      0.71          5075        121938.86           7.01       58.44
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           507        368422.86          17.61       82.05
      6.42-      1.60          1014        275967.22          14.06       78.21
      6.42-      1.34          1521        247313.87          12.63       77.25
      6.42-      1.22          2028        206869.29          11.03       73.62
      6.42-      1.10          2535        192595.64          10.51       73.85
      6.42-      1.02          3042        174899.56           9.76       73.01
      6.42-      0.93          3549        157863.45           8.89       69.40
      6.42-      0.87          4056        143610.25           8.16       65.83
      6.42-      0.82          4563        132639.68           7.57       62.20
      6.42-      0.71          5075        121938.86           7.01       58.44
------------------------------------------------------------------------------------
      6.42-      0.71          5075        121938.86           7.01       58.44
 
Scale applied to data: s=0.323 (maximum obs:3095296.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.174; Rsigma      0.085:  data 5075  -> merged 285
With outlier rejection...
Rint      0.159; Rsigma      0.085:  data 5033  -> merged 285
Rejected total: 42, method kkm 23, method Blessing 19

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713831, 6.428500


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    1.87       20       21    28.55    95.24      571
   1.85 -    1.44       21       21    34.57   100.00      726
   1.44 -    1.24       21       21    27.33   100.00      574
   1.23 -    1.14       21       21    25.86   100.00      543
   1.12 -    1.04       21       21    22.76   100.00      478
   1.04 -    0.96       21       21    19.05   100.00      400
   0.96 -    0.92       21       21    16.52   100.00      347
   0.92 -    0.88       21       21    16.38   100.00      344
   0.88 -    0.85       21       21    14.71   100.00      309
   0.85 -    0.80       29       29    14.38   100.00      417
 ---------------------------------------------------------------
  12.88 -    0.80      217      218    21.70    99.54     4709
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:21:00 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865682   3.870327  12.857089  90.0197  90.0300  89.9881 

    5033 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    6.96


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2513   2528   2471   2517   3756   3359   3380   5033


N (int>3sigma) =      0   1458   1492   1568   1294   2259   1951   1960   2938


Mean intensity =    0.0   40.5   40.3   27.4   17.6   36.1   39.8   39.4   39.2


Mean int/sigma =    0.0    7.2    7.2    6.4    4.5    6.9    7.0    6.9    7.0

Lattice type: P chosen          Volume:       192.36

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.870   12.857   89.98   89.97   89.99 

Niggli form:     a.a =    14.943      b.b =    14.979      c.c =   165.305
                 b.c =     0.017      a.c =     0.026      a.b =     0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.048    TETRAGONAL P-lattice R(int) = 0.159 [  4748] Vol =    192.4
Cell:    3.866   3.870  12.857   89.98   89.97   89.99    Volume:       192.36
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.048  ORTHORHOMBIC C-lattice R(int) = 0.158 [  4703] Vol =    384.7
Cell:    5.471   5.470  12.857   90.01   89.96   89.93    Volume:       384.72
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.031  ORTHORHOMBIC P-lattice R(int) = 0.156 [  4685] Vol =    192.4
Cell:    3.866   3.870  12.857   89.98   89.97   89.99    Volume:       192.36
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.037    MONOCLINIC C-lattice R(int) = 0.157 [  4470] Vol =    192.4
Cell:    5.471   5.470  12.857   90.01   90.04   90.07    Volume:       384.72
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.038    MONOCLINIC C-lattice R(int) = 0.157 [  4470] Vol =    192.4
Cell:    5.471   5.470  12.857   89.99   90.04   89.93    Volume:       384.72
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.017    MONOCLINIC P-lattice R(int) = 0.156 [  4457] Vol =    192.4
Cell:    3.866   3.870  12.857   90.02   90.03   89.99    Volume:       192.36
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.031    MONOCLINIC P-lattice R(int) = 0.154 [  4499] Vol =    192.4
Cell:    3.866  12.857   3.870   89.98   90.01   90.03    Volume:       192.36
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.026    MONOCLINIC P-lattice R(int) = 0.155 [  4452] Vol =    192.4
Cell:    3.870   3.866  12.857   90.03   90.02   89.99    Volume:       192.36
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.152 [  4061] Vol =    192.4
Cell:    3.866   3.870  12.857   89.98   89.97   89.99    Volume:       192.36
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2513   2528   2471   2517   3756   3380   3359   5033


N (int>3sigma) =      0   1458   1492   1568   1294   2259   1960   1951   2938


Mean intensity =    0.0   40.5   40.3   27.4   17.6   36.1   39.4   39.8   39.2


Mean int/sigma =    0.0    7.2    7.2    6.4    4.5    6.9    6.9    7.0    7.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.019 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        62    97   129    37   827   783   788   539
 N I>3s   38    60     0     0   595   494   463   307
 <I>    78.7  83.1   0.1  -0.4  36.3  45.4  22.8  34.5
 <I/s>   9.4  10.1   0.2   0.1   8.6   8.7   5.5   6.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.159     4630
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.159     4703

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865682   3.870327  12.857089  89.9803  89.9700  89.9881
ZERR    1.00   0.000493   0.000527   0.001775   0.0111   0.0108   0.0107
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2525460-  248302      685      666       28   23.8    625294.07    23.87    0.131    0.176
   243261-   98231      552      546       28   19.5    161095.19    11.56    0.168    0.218
    96136-   65538      632      626       28   22.4     83489.54     7.81    0.205    0.298
    64241-   36596      439      438       28   15.6     47245.70     5.62    0.211    0.260
    36340-   24517      531      530       28   18.9     30675.74     3.85    0.310    0.370
    23396-   13415      521      520       28   18.6     18652.52     3.22    0.293    0.364
    13400-    7603      412      409       28   14.6     10374.71     2.14    0.333    0.475
     7521-    3970      365      362       28   12.9      5397.80     1.33    0.462    0.654
     3797-     932      516      515       28   18.4      2250.73     0.72    0.734    1.679
      908-  -11166      422      421       33   12.8      -293.77     0.07    0.987    2.989
------------------------------------------------------------------------------------------
  2525460-  -11166     5075     5033      285   17.7    121309.77     6.96    0.159    0.218
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      834      827       28            29.5    309293.23    15.50    0.128    0.169     0.041
1.67-1.28      879      874       28            31.2    147658.79     8.29    0.143    0.162     0.072
1.27-1.12      744      735       28            26.3    118424.27     7.35    0.172    0.237     0.091
1.10-1.02      638      636       28            22.7     86183.77     6.09    0.202    0.279     0.121
1.01-0.93      468      467       28            16.7     59111.97     3.78    0.266    0.364     0.160
0.93-0.88      466      460       28            16.4     39384.23     2.99    0.225    0.305     0.221
0.88-0.84      416      410       28            14.6     52787.97     3.20    0.163    0.189     0.171
0.84-0.78      366      366       28            13.1     25704.94     1.92    0.266    0.366     0.282
0.78-0.76      154      150       28             5.4     26135.60     2.02    0.335    0.356     0.328
0.76-0.71      110      108       33             3.3     29301.87     2.23    0.260    0.287     0.301
------------------------------------------------------------------------------------------------------
 inf-0.71     5075     5033      285            17.7    121309.77     6.96    0.159    0.218     0.085
 inf-0.80     4745     4709      217            21.7    127936.70     7.30    0.157    0.211     0.081
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      827       29       28   96.6     29.5    309293.23    78.84    0.128    0.008
1.67-1.28      874       28       28  100.0     31.2    147658.79    40.35    0.143    0.014
1.27-1.12      735       28       28  100.0     26.3    118424.27    33.40    0.172    0.020
1.10-1.02      636       28       28  100.0     22.7     86183.77    26.66    0.202    0.028
1.01-0.93      467       28       28  100.0     16.7     59111.97    14.76    0.266    0.040
0.93-0.88      460       28       28  100.0     16.4     39384.23    11.25    0.225    0.060
0.88-0.84      410       28       28  100.0     14.6     52787.97    11.17    0.163    0.040
0.84-0.78      366       28       28  100.0     13.1     25704.94     6.98    0.266    0.089
0.78-0.76      150       28       28  100.0      5.4     26135.60     4.61    0.335    0.156
0.76-0.71      108       52       33   63.5      3.3     29301.87     4.42    0.260    0.174
--------------------------------------------------------------------------------------------
 inf-0.71     5033      305      285   93.4     17.7    121309.77    32.25    0.159    0.030
 inf-0.80     4709      218      217   99.5     21.7    127936.70    34.14    0.157    0.021
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095096    0.057513   -0.043866   (  0.000022    0.000022    0.000008 )
      -0.067769   -0.138684   -0.029776   (  0.000025    0.000025    0.000009 )
      -0.141532    0.105098   -0.015253   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033667   -0.000007    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000007    0.033586    0.000003   (  0.000006    0.000009    0.000002 )
       0.000005    0.000003    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095096    0.057513   -0.043866   (  0.000022    0.000022    0.000008 )
      -0.067769   -0.138684   -0.029776   (  0.000025    0.000025    0.000009 )
      -0.141532    0.105098   -0.015253   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033632    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033632    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8657(5)  3.8703(5) 12.8571(18)       
      90.020(11) 90.030(11) 89.988(11)  
      V = 192.36(4) 
    unit cell:
       3.8680(2)  3.8680(2) 12.8570(17)       
      90.0       90.0       90.0        
      V = 192.36(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-3316.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-3570.1769 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3292
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      676    1842    2722    3356    3808    5118    6890    8638    9674   10092   10150
Percent      6.7    18.1    26.8    33.1    37.5    50.4    67.9    85.1    95.3    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5073     99.92 (completely separated)
 10- 20            4      0.08
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5077    100.00%
Overall                   0.08% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    393114           507        957307.71          68.01     100.00
    392315-    174663           507        262110.78          34.35     100.00
    174500-    101694           507        133041.74          21.85     100.00
    101596-     58997           507         77798.66          14.90     100.00
     58912-     34975           507         45210.82           9.94     100.00
     34950-     19372           507         26584.22           6.66      93.89
     19359-     10026           507         14387.72           3.86      54.64
     10025-      5092           507          7387.27           2.18      19.13
      5092-      1286           507          3152.98           0.96       2.37
      1281-    -23949           512         -1801.76          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          5075        152365.97          16.22      66.94
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           507        468564.39          43.39       85.80
      1.87-      1.60           507        211969.96          25.30       80.67
      1.60-      1.34           507        238955.09          23.21       84.81
      1.34-      1.22           507        105181.66          14.36       70.61
      1.22-      1.10           507        173432.47          19.83       80.28
      1.10-      1.02           507        111022.71          13.36       81.66
      1.02-      0.93           507         67953.78           7.66       56.80
      0.93-      0.87           507         53189.29           6.28       48.13
      0.87-      0.82           507         61022.68           5.53       46.35
      0.82-      0.71           512         33539.57           3.45       34.57
------------------------------------------------------------------------------------
      6.42-      0.71          5075        152365.97          16.22       66.94
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:21:00 2017
Sorting 5075 observations
92 unique observations with >     7.00 F2/sig(F2)
5075 observations in 11 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      72     935
Total number of frames 935
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 11 frame = 1 scale
5075 observations in 11 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       9      20
    3       0      10      31
    4       0       5      37
    5       0       5      43
    6       0       9      53
    7       0       9      63
    8       0       9      73
    9       0       4      78
   10       0       6      85
   11       0       6      92
Total number of frames 92
Number of detector regions 16
Observations within the detector region: min=156 (region #14), max=485 (region #4), average=317.2
2672 observations >     7.00 F2/sig(F2)
2672 observations in 11 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       9      20
    3       0      10      31
    4       0       5      37
    5       0       5      43
    6       0       9      53
    7       0       9      63
    8       0       9      73
    9       0       4      78
   10       0       6      85
   11       0       6      92
Total number of frames 92
Observations within the detector region: min=81 (region #14), max=257 (region #5), average=167.0
Removing 'redundancy=1' reflections
Average redundancy: 23.8 (Out of 2672 removed 4 = 2668, unique = 112)
2668 observations in 11 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       9      20
    3       0      10      31
    4       0       5      37
    5       0       5      43
    6       0       9      53
    7       0       9      63
    8       0       9      73
    9       0       4      78
   10       0       6      85
   11       0       6      92
Total number of frames 92
Observations within the detector region: min=81 (region #14), max=257 (region #5), average=166.8
112 unique data precomputed (should be 112)
112 unique data with 2668 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 23.8 (Out of 2668 removed 0 = 2668, unique = 112)
112 unique data precomputed (should be 112)
112 unique data with 2668 observations
RMS deviation of equivalent data = 0.51096
Rint = 0.27856
10 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.25342,  wR=   0.47677
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.27414,  wR=   0.46289,  Acormin=0.589,  Acormax=1.562, Acor_av=0.923
 F test:    Probability=0.000, F=     0.853
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.27288,  wR=   0.46083,  Acormin=0.553,  Acormax=1.580, Acor_av=0.921
 F test:    Probability=0.000, F=     0.860
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.24848,  wR=   0.41623,  Acormin=0.336,  Acormax=2.251, Acor_av=0.849
 F test:    Probability=0.803, F=     1.034
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.24421,  wR=   0.41140,  Acormin=0.248,  Acormax=2.325, Acor_av=0.846
 F test:    Probability=0.955, F=     1.070
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.25341,  wR=   0.42063,  Acormin=0.298,  Acormax=2.411, Acor_av=0.769
 F test:    Probability=0.000, F=     0.926
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.23398,  wR=   0.38848,  Acormin=0.252,  Acormax=2.603, Acor_av=0.812
 F test:    Probability=0.980, F=     1.085
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.23112,  wR=   0.38441,  Acormin=0.238,  Acormax=2.642, Acor_av=0.810
 F test:    Probability=0.721, F=     1.024
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.24603,  wR=   0.39609,  Acormin=0.103,  Acormax=2.701, Acor_av=0.736
 F test:    Probability=0.000, F=     0.901
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.33183,  wR=   0.47867,  Acormin=-0.209,  Acormax=2.578, Acor_av=0.441
 F test:    Probability=0.000, F=     0.493
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.26693,  wR=   0.38117,  Acormin=-0.121,  Acormax=2.330, Acor_av=0.641
 F test:    Probability=0.000, F=     0.763
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.30508,  wR=   0.40802,  Acormin=-0.250,  Acormax=1.893, Acor_av=0.531
 F test:    Probability=0.000, F=     0.584
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.22663,  wR=   0.34199,  Acormin=0.009,  Acormax=0.183, Acor_av=0.057
 F test:    Probability=0.908, F=     1.054
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.22026,  wR=   0.33614,  Acormin=0.008,  Acormax=0.194, Acor_av=0.058
 F test:    Probability=0.996, F=     1.111
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.21623,  wR=   0.33187,  Acormin=0.010,  Acormax=0.217, Acor_av=0.058
 F test:    Probability=1.000, F=     1.146

Final absorption model (ne=6, no=0):
   Rint=   0.23398, Acormin=0.252, Acormax=2.603, Acor_av=0.812

Combined refinement in use
Rint:    0.29950
There are 92 active scales (one needs to be fixed)
Refinement control: frame scale #57 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00387
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 142 pars with 10153 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.51096
Using Levenberg-Marquardt:    0.00010
New wR=   0.22940
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27856 with corrections    0.18082
Rint for all data:        0.29950 with corrections    0.20019
12 observations identified as outliers and rejected
Cycle 2
wR=   0.20318
Using Levenberg-Marquardt:    0.00001
New wR=   0.19322
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26114 with corrections    0.15843
Rint for all data:        0.29950 with corrections    0.18853
2 observations identified as outliers and rejected
Cycle 3
wR=   0.19092
Using Levenberg-Marquardt:    0.00000
New wR=   0.18855
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26123 with corrections    0.15610
Rint for all data:        0.29950 with corrections    0.18676
1 observations identified as outliers and rejected
Cycle 4
wR=   0.18956
Using Levenberg-Marquardt:    0.00000
New wR=   0.18969
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26151 with corrections    0.15669
Rint for all data:        0.29950 with corrections    0.18692
Final wR=   0.18969
Final frame scales: Min=  0.7519 Max=  1.5099
Final detector scales: Min=  0.8747 Max=  1.0000
Final absorption correction factors: Amin=  0.1167 Amax=  1.6427
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-25159.0898 max=3592201.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=267.7954 max=53973.4258

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/11 frame:2/111
5075 reflections read from tmp file
1065 reflections are rejected (1062 as outliers, 3 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      9      5      5      6     13      8      5      7    147

Initial Chi^2=   2.72049
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.89703
Current error model SIG(F2)^2 = 357.79*I_RAW +  44.54*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97969
Current error model SIG(F2)^2 = 282.07*I_RAW +  87.48*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99528
Current error model SIG(F2)^2 = 263.16*I_RAW + 104.00*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99863
Current error model SIG(F2)^2 = 257.58*I_RAW + 109.81*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99957
Current error model SIG(F2)^2 = 255.80*I_RAW + 111.78*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99986
Current error model SIG(F2)^2 = 255.21*I_RAW + 112.43*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99986
Final error model SIG(F2)^2 = 255.21*I_RAW + 112.43*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3592202-    336561           507        747010.78          27.94     100.00
    336416-    145592           507        219541.77          13.75     100.00
    145554-     84477           507        108185.28           9.89      99.41
     84380-     50236           507         66930.12           6.84      96.45
     50106-     30479           507         39392.23           4.96      93.29
     30442-     18347           507         23855.32           3.77      64.69
     18338-      9691           507         13766.76           2.68      30.18
      9662-      4421           507          6788.29           1.67       4.14
      4415-      1124           507          2773.17           1.00       0.39
      1108-    -25159           512         -2033.43          -0.35       0.00
------------------------------------------------------------------------------------
   3592202-    -25159          5075        122498.22           7.21      58.80
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           507        366809.59          18.20       82.25
      1.87-      1.60           507        183384.88          10.85       74.36
      1.60-      1.34           507        190982.34          10.07       76.13
      1.34-      1.22           507         86648.54           6.41       62.72
      1.22-      1.10           507        136848.48           8.66       74.75
      1.10-      1.02           507         87216.39           6.14       69.23
      1.02-      0.93           507         56794.38           3.76       47.93
      0.93-      0.87           507         44423.59           3.15       41.22
      0.87-      0.82           507         45306.60           2.89       33.73
      0.82-      0.71           512         27504.21           2.01       25.98
------------------------------------------------------------------------------------
      6.42-      0.71          5075        122498.22           7.21       58.80
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           507        366809.59          18.20       82.25
      6.42-      1.60          1014        275097.23          14.52       78.30
      6.42-      1.34          1521        247058.94          13.04       77.58
      6.42-      1.22          2028        206956.34          11.38       73.87
      6.42-      1.10          2535        192934.77          10.84       74.04
      6.42-      1.02          3042        175315.04          10.05       73.24
      6.42-      0.93          3549        158383.51           9.15       69.63
      6.42-      0.87          4056        144138.52           8.40       66.07
      6.42-      0.82          4563        133157.20           7.79       62.48
      6.42-      0.71          5075        122498.22           7.21       58.80
------------------------------------------------------------------------------------
      6.42-      0.71          5075        122498.22           7.21       58.80
 
Scale applied to data: s=0.278 (maximum obs:3592201.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.187; Rsigma      0.083:  data 5075  -> merged 208
With outlier rejection...
Rint      0.172; Rsigma      0.083:  data 5043  -> merged 208
Rejected total: 32, method kkm 14, method Blessing 18

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.857), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713831, 6.428498


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    2.14       15       16    26.73    93.75      401
   2.08 -    1.60       16       16    42.00   100.00      672
   1.55 -    1.29       16       16    37.19   100.00      595
   1.29 -    1.18       16       16    36.38   100.00      582
   1.17 -    1.07       16       16    29.75   100.00      476
   1.06 -    0.97       16       16    31.69   100.00      507
   0.97 -    0.93       16       16    24.00   100.00      384
   0.93 -    0.88       16       16    21.31   100.00      341
   0.88 -    0.85       16       16    23.25   100.00      372
   0.84 -    0.80       19       19    20.37   100.00      387
 ---------------------------------------------------------------
  12.88 -    0.80      162      163    29.12    99.39     4717
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:21:00 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865682   3.870327  12.857089  90.0197  90.0300  89.9881 

    5033 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    6.96


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2513   2528   2471   2517   3756   3359   3380   5033


N (int>3sigma) =      0   1458   1492   1568   1294   2259   1951   1960   2938


Mean intensity =    0.0   40.5   40.3   27.4   17.6   36.1   39.8   39.4   39.2


Mean int/sigma =    0.0    7.2    7.2    6.4    4.5    6.9    7.0    6.9    7.0

Lattice type: P chosen          Volume:       192.36

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.870   12.857   89.98   89.97   89.99 

Niggli form:     a.a =    14.943      b.b =    14.979      c.c =   165.305
                 b.c =     0.017      a.c =     0.026      a.b =     0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.048    TETRAGONAL P-lattice R(int) = 0.159 [  4748] Vol =    192.4
Cell:    3.866   3.870  12.857   89.98   89.97   89.99    Volume:       192.36
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.048  ORTHORHOMBIC C-lattice R(int) = 0.158 [  4703] Vol =    384.7
Cell:    5.471   5.470  12.857   90.01   89.96   89.93    Volume:       384.72
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.031  ORTHORHOMBIC P-lattice R(int) = 0.156 [  4685] Vol =    192.4
Cell:    3.866   3.870  12.857   89.98   89.97   89.99    Volume:       192.36
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.037    MONOCLINIC C-lattice R(int) = 0.157 [  4470] Vol =    192.4
Cell:    5.471   5.470  12.857   90.01   90.04   90.07    Volume:       384.72
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.038    MONOCLINIC C-lattice R(int) = 0.157 [  4470] Vol =    192.4
Cell:    5.471   5.470  12.857   89.99   90.04   89.93    Volume:       384.72
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.017    MONOCLINIC P-lattice R(int) = 0.156 [  4457] Vol =    192.4
Cell:    3.866   3.870  12.857   90.02   90.03   89.99    Volume:       192.36
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.031    MONOCLINIC P-lattice R(int) = 0.154 [  4499] Vol =    192.4
Cell:    3.866  12.857   3.870   89.98   90.01   90.03    Volume:       192.36
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.026    MONOCLINIC P-lattice R(int) = 0.155 [  4452] Vol =    192.4
Cell:    3.870   3.866  12.857   90.03   90.02   89.99    Volume:       192.36
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.152 [  4061] Vol =    192.4
Cell:    3.866   3.870  12.857   89.98   89.97   89.99    Volume:       192.36
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2513   2528   2471   2517   3756   3380   3359   5033


N (int>3sigma) =      0   1458   1492   1568   1294   2259   1960   1951   2938


Mean intensity =    0.0   40.5   40.3   27.4   17.6   36.1   39.4   39.8   39.2


Mean int/sigma =    0.0    7.2    7.2    6.4    4.5    6.9    6.9    7.0    7.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.019 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        62    97   129    37   827   783   788   539
 N I>3s   38    60     0     0   595   494   463   307
 <I>    78.7  83.1   0.1  -0.4  36.3  45.4  22.8  34.5
 <I/s>   9.4  10.1   0.2   0.1   8.6   8.7   5.5   6.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.159     4630
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.159     4703

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865682   3.870327  12.857089  89.9803  89.9700  89.9881
ZERR    1.00   0.000493   0.000527   0.001775   0.0111   0.0108   0.0107
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2550737-  232819      732      712       26   27.4    601479.15    24.16    0.144    0.189
   216863-   90532      714      708       26   27.2    136757.78    10.54    0.184    0.252
    88511-   44601      693      692       26   26.6     69433.26     7.01    0.238    0.317
    43563-   24143      717      717       26   27.6     33494.34     4.38    0.285    0.352
    23137-   11816      683      683       26   26.3     17112.12     3.08    0.311    0.417
    10985-    5044      473      471       26   18.1      7688.75     1.57    0.413    0.603
     4681-    1215      638      635       26   24.4      2677.36     0.84    0.684    1.305
      934-  -11901      425      425       26   16.3      -372.37     0.06    0.995    2.763
------------------------------------------------------------------------------------------
  2550737-  -11901     5075     5043      208   24.2    121751.29     7.15    0.172    0.228
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      834      827       26            31.8    308020.84    15.99    0.138    0.182     0.040
1.67-1.26      993      989       26            38.0    135850.51     8.10    0.157    0.174     0.073
1.26-1.07      863      856       26            32.9    113911.69     7.29    0.189    0.256     0.092
1.07-0.94      751      749       26            28.8     84025.54     5.44    0.239    0.345     0.124
0.94-0.88      601      597       26            23.0     47392.17     3.39    0.241    0.301     0.194
0.87-0.81      584      580       26            22.3     42517.29     2.79    0.201    0.237     0.198
0.81-0.76      316      315       26            12.1     21941.29     1.68    0.381    0.516     0.332
0.76-0.71      133      130       26             5.0     35339.93     2.57    0.261    0.302     0.285
------------------------------------------------------------------------------------------------------
 inf-0.71     5075     5043      208            24.2    121751.29     7.15    0.172    0.228     0.083
 inf-0.80     4745     4717      162            29.1    128373.02     7.50    0.169    0.220     0.080
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      827       27       26   96.3     31.8    308020.84    84.26    0.138    0.008
1.67-1.26      989       26       26  100.0     38.0    135850.51    48.26    0.157    0.013
1.26-1.07      856       26       26  100.0     32.9    113911.69    40.06    0.189    0.019
1.07-0.94      749       26       26  100.0     28.8     84025.54    29.08    0.239    0.027
0.94-0.88      597       26       26  100.0     23.0     47392.17    16.12    0.241    0.045
0.87-0.81      580       26       26  100.0     22.3     42517.29    12.34    0.201    0.042
0.81-0.76      315       26       26  100.0     12.1     21941.29     6.39    0.381    0.129
0.76-0.71      130       37       26   70.3      5.0     35339.93     6.52    0.261    0.150
--------------------------------------------------------------------------------------------
 inf-0.71     5043      220      208   94.5     24.2    121751.29    38.30    0.172    0.023
 inf-0.80     4717      163      162   99.4     29.1    128373.02    40.50    0.169    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:22:36 2017)
ID: 2156; threads 26; handles 891; mem 411516.00 (811488.00)kB; time: 2d 22h 47m 19s

MEMORY INFO: Memory PF:978.0, Ph:991.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:403.7,peak PF: 507.8, WS: 225.5, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:22:36 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000022    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000025    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000021    0.000008 )
      3.86872 (    0.00049 )     3.86925 (    0.00053 )    12.88557 (    0.00178 )
     89.93104 (    0.01116 )    89.70881 (    0.01072 )    89.99474 (    0.01071 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
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DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:22:36 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000022    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000025    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033667   -0.000007    0.000005   (  0.000008    0.000006    0.000002 )
      -0.000007    0.033586    0.000003   (  0.000006    0.000009    0.000002 )
       0.000005    0.000003    0.003044   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(18)       
      89.931(11) 89.709(11) 89.995(11)  
      V = 192.88(4) 
    unit cell:
       3.8680(2)  3.8680(2) 12.8570(17)       
      90.0       90.0       90.0        
      V = 192.36(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.069)   |    0.730 ( 0.064)   |    3.387 ( 1.198)   |
  2.51- 1.91  |         8    |    0.973 ( 0.163)   |    0.718 ( 0.064)   |    2.729 ( 0.488)   |
  1.91- 1.71  |         8    |    1.017 ( 0.219)   |    0.662 ( 0.127)   |    3.325 ( 0.650)   |
  1.71- 1.67  |         8    |    0.982 ( 0.300)   |    0.651 ( 0.151)   |    2.287 ( 1.240)   |
  1.60- 1.43  |         8    |    1.234 ( 0.298)   |    0.695 ( 0.085)   |    3.579 ( 1.442)   |
  1.43- 1.33  |         8    |    1.253 ( 0.404)   |    0.667 ( 0.130)   |    4.162 ( 1.288)   |
  1.33- 1.20  |         8    |    1.955 ( 0.576)   |    0.764 ( 0.121)   |    3.310 ( 0.468)   |
  1.20- 1.14  |         8    |    1.877 ( 0.529)   |    0.752 ( 0.197)   |    3.499 ( 1.499)   |
  1.14- 1.04  |         8    |    1.555 ( 0.457)   |    0.590 ( 0.069)   |    2.961 ( 1.664)   |
  1.04- 0.80  |        12    |    1.742 ( 0.814)   |    0.610 ( 0.122)   |    2.800 ( 1.099)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        84    |    1.366 ( 0.600)   |    0.680 ( 0.132)   |    3.185 ( 1.272)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 2.52  |         7    |    1.543 ( 0.489)   |    0.792 ( 0.074)   |    1.955 ( 1.115)   |
  2.52- 2.30  |         7    |    1.894 ( 0.565)   |    0.756 ( 0.075)   |    2.909 ( 0.439)   |
  2.30- 1.94  |         7    |    1.985 ( 0.433)   |    0.773 ( 0.093)   |    2.859 ( 0.891)   |
  1.88- 1.69  |         7    |    2.415 ( 0.481)   |    0.802 ( 0.052)   |    2.780 ( 1.084)   |
  1.68- 1.60  |         7    |    2.268 ( 0.681)   |    0.753 ( 0.151)   |    2.892 ( 0.705)   |
  1.60- 1.44  |         7    |    2.268 ( 0.523)   |    0.707 ( 0.147)   |    2.740 ( 1.337)   |
  1.43- 1.34  |         7    |    1.957 ( 0.603)   |    0.629 ( 0.124)   |    1.895 ( 0.971)   |
  1.26- 1.14  |         7    |    2.077 ( 0.508)   |    0.720 ( 0.114)   |    2.133 ( 0.631)   |
  1.14- 1.10  |         7    |    2.157 ( 0.702)   |    0.759 ( 0.070)   |    1.653 ( 0.981)   |
  1.06- 0.91  |         8    |    1.894 ( 0.375)   |    0.722 ( 0.101)   |    1.975 ( 1.127)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 0.91  |        71    |    2.044 ( 0.592)   |    0.741 ( 0.115)   |    2.374 ( 1.074)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 11 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_11"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.22- 2.73  |        10    |    1.725 ( 0.347)   |    0.727 ( 0.091)   |    2.826 ( 1.090)   |
  2.73- 2.13  |        10    |    2.080 ( 0.331)   |    0.744 ( 0.077)   |    2.528 ( 1.134)   |
  2.08- 1.85  |        10    |    2.305 ( 0.379)   |    0.795 ( 0.069)   |    2.622 ( 0.956)   |
  1.83- 1.66  |        10    |    2.977 ( 0.661)   |    0.768 ( 0.107)   |    2.493 ( 1.046)   |
  1.66- 1.48  |        10    |    2.392 ( 0.392)   |    0.725 ( 0.055)   |    2.677 ( 0.925)   |
  1.48- 1.34  |        10    |    2.992 ( 0.501)   |    0.793 ( 0.135)   |    2.662 ( 0.965)   |
  1.34- 1.23  |        10    |    2.805 ( 0.907)   |    0.744 ( 0.147)   |    2.364 ( 1.205)   |
  1.21- 1.17  |        10    |    2.933 ( 0.937)   |    0.710 ( 0.098)   |    1.770 ( 1.136)   |
  1.15- 1.07  |        10    |    2.996 ( 0.929)   |    0.760 ( 0.126)   |    2.312 ( 1.075)   |
  1.06- 0.80  |         7    |    2.748 ( 0.504)   |    0.727 ( 0.125)   |    2.214 ( 1.100)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.22- 0.80  |        97    |    2.590 ( 0.770)   |    0.750 ( 0.110)   |    2.454 ( 1.104)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 12 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
PROFFITPEAK info: 98 peaks in the peak location table
UB fit with 39 obs out of 39 (total:39,skipped:0) (100.00%)
   UB - matrix:
       0.095897    0.056718   -0.043504   (  0.000767    0.000320    0.000074 )
      -0.067026   -0.138490   -0.029726   (  0.000404    0.000169    0.000039 )
      -0.141155    0.105377   -0.015839   (  0.001059    0.000442    0.000102 )
   M - matrix:
       0.033613   -0.000153    0.000056   (  0.000337    0.000150    0.000042 )
      -0.000153    0.033501   -0.000020   (  0.000150    0.000110    0.000021 )
       0.000056   -0.000020    0.003027   (  0.000042    0.000021    0.000008 )
    unit cell:
       3.869(14)  3.875(10) 12.89(3)       
      89.89(19)  90.3(2)    89.7(2)  
      V = 193(1) 
UB fit with 39 obs out of 39 (total:39,skipped:0) (100.00%)
   UB - matrix:
       0.095897    0.056718   -0.043504   (  0.000767    0.000320    0.000074 )
      -0.067026   -0.138490   -0.029726   (  0.000404    0.000169    0.000039 )
      -0.141155    0.105377   -0.015839   (  0.001059    0.000442    0.000102 )
   M - matrix:
       0.033613   -0.000153    0.000056   (  0.000337    0.000150    0.000042 )
      -0.000153    0.033501   -0.000020   (  0.000150    0.000110    0.000021 )
       0.000056   -0.000020    0.003027   (  0.000042    0.000021    0.000008 )
    unit cell:
       3.869(14)  3.875(10) 12.89(3)       
      89.89(19)  90.3(2)    89.7(2)  
      V = 193(1) 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
UB fit with 39 obs out of 39 (total:39,skipped:0) (100.00%)
   UB - matrix:
       0.095897    0.056718   -0.043504   (  0.000767    0.000320    0.000074 )
      -0.067026   -0.138490   -0.029726   (  0.000404    0.000169    0.000039 )
      -0.141155    0.105377   -0.015839   (  0.001059    0.000442    0.000102 )
   M - matrix:
       0.033613   -0.000153    0.000056   (  0.000337    0.000150    0.000042 )
      -0.000153    0.033501   -0.000020   (  0.000150    0.000110    0.000021 )
       0.000056   -0.000020    0.003027   (  0.000042    0.000021    0.000008 )
    unit cell:
       3.869(14)  3.875(10) 12.89(3)       
      89.89(19)  90.3(2)    89.7(2)  
      V = 193(1) 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
OTKP changes: 20 1 1 1 
39 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_12"
Run 12 Omega scan: (-66.000 - -41.000,25 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 239 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
17 of 59 peaks identified as outliers and rejected
42 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
42 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12.tabbin file
42 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.14  |         4    |    1.095 ( 0.245)   |    0.725 ( 0.098)   |    3.095 ( 1.320)   |
  2.08- 1.87  |         4    |    1.774 ( 0.328)   |    0.804 ( 0.075)   |    2.271 ( 1.542)   |
  1.87- 1.83  |         4    |    1.801 ( 0.295)   |    0.824 ( 0.107)   |    3.241 ( 0.651)   |
  1.71- 1.66  |         4    |    1.390 ( 0.143)   |    0.757 ( 0.079)   |    1.774 ( 1.096)   |
  1.61- 1.48  |         4    |    1.705 ( 0.174)   |    0.846 ( 0.173)   |    3.681 ( 0.233)   |
  1.48- 1.34  |         4    |    1.337 ( 0.158)   |    0.601 ( 0.067)   |    1.656 ( 0.514)   |
  1.33- 1.28  |         4    |    2.040 ( 0.241)   |    0.850 ( 0.108)   |    2.376 ( 1.143)   |
  1.26- 1.18  |         4    |    2.094 ( 0.330)   |    0.789 ( 0.162)   |    3.340 ( 0.398)   |
  1.12- 1.05  |         4    |    1.677 ( 0.448)   |    0.736 ( 0.144)   |    2.378 ( 1.554)   |
  1.04- 0.82  |         6    |    2.033 ( 0.187)   |    0.904 ( 0.155)   |    2.967 ( 0.816)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.82  |        42    |    1.711 ( 0.414)   |    0.789 ( 0.149)   |    2.692 ( 1.204)   |

Optimal grid size for profile fitting: 15 x 15

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.095800    0.056833   -0.043678   (  0.000129    0.000060    0.000013 )
      -0.067233   -0.138846   -0.029704   (  0.000139    0.000064    0.000014 )
      -0.140964    0.105160   -0.015701   (  0.000263    0.000122    0.000026 )
   M - matrix:
       0.033569   -0.000044    0.000026   (  0.000080    0.000039    0.000009 )
      -0.000044    0.033567   -0.000009   (  0.000039    0.000032    0.000005 )
       0.000026   -0.000009    0.003037   (  0.000009    0.000005    0.000002 )
    unit cell:
       3.871(3)  3.871(3) 12.872(6)       
      89.95(5)  90.15(5)  89.92(6)  
      V = 192.9(2) 
OTKP changes: 42 1 1 1 
OTKP changes: 42 1 1 1 
OTKP changes: 42 1 1 1 
OTKP changes: 42 1 1 1 
OTKP changes: 42 1 1 1 
OTKP changes: 42 1 1 1 

*** 3D peak analysis started - run 12 (2nd cycle) ***
Run 12 Omega scan: (-66.000 - -41.000,25 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 240 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
21 of 65 peaks identified as outliers and rejected
44 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
44 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12.tabbin file
44 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.14  |         4    |    1.087 ( 0.254)   |    0.722 ( 0.099)   |    3.195 ( 1.413)   |
  2.08- 1.87  |         4    |    1.777 ( 0.332)   |    0.811 ( 0.076)   |    2.254 ( 1.564)   |
  1.87- 1.83  |         4    |    1.800 ( 0.295)   |    0.825 ( 0.107)   |    3.199 ( 0.597)   |
  1.71- 1.67  |         4    |    1.310 ( 0.062)   |    0.715 ( 0.051)   |    1.724 ( 0.962)   |
  1.66- 1.52  |         4    |    1.598 ( 0.164)   |    0.810 ( 0.141)   |    3.351 ( 0.372)   |
  1.52- 1.38  |         4    |    1.377 ( 0.352)   |    0.701 ( 0.207)   |    2.253 ( 1.515)   |
  1.34- 1.28  |         4    |    1.779 ( 0.337)   |    0.803 ( 0.166)   |    2.070 ( 1.334)   |
  1.24- 1.17  |         4    |    2.024 ( 0.318)   |    0.873 ( 0.154)   |    3.313 ( 0.422)   |
  1.12- 1.07  |         4    |    1.463 ( 0.224)   |    0.691 ( 0.152)   |    2.044 ( 1.224)   |
  1.04- 0.79  |         8    |    1.939 ( 0.325)   |    0.838 ( 0.135)   |    2.896 ( 0.801)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.79  |        44    |    1.645 ( 0.404)   |    0.784 ( 0.149)   |    2.654 ( 1.222)   |

Optimal grid size for profile fitting: 15 x 15


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.5  |       160    |    1.480 ( 0.553)   |    0.815 ( 0.092)   |    3.248 ( 1.015)   |
 12.5-17.8  |       160    |    1.677 ( 0.703)   |    0.828 ( 0.092)   |    3.192 ( 1.069)   |
 17.9-22.5  |       160    |    1.694 ( 0.804)   |    0.796 ( 0.114)   |    3.062 ( 1.058)   |
 22.5-25.4  |       160    |    1.680 ( 0.728)   |    0.755 ( 0.116)   |    2.914 ( 1.038)   |
 25.5-28.3  |       160    |    1.643 ( 0.665)   |    0.720 ( 0.098)   |    2.927 ( 1.072)   |
 28.3-31.6  |       160    |    1.723 ( 0.647)   |    0.700 ( 0.112)   |    2.808 ( 1.036)   |
 31.6-34.4  |       160    |    1.563 ( 0.714)   |    0.674 ( 0.121)   |    2.891 ( 1.084)   |
 34.5-37.5  |       160    |    1.687 ( 0.691)   |    0.665 ( 0.119)   |    2.800 ( 1.152)   |
 37.5-41.6  |       160    |    1.738 ( 0.711)   |    0.638 ( 0.120)   |    2.736 ( 1.181)   |
 41.6-49.7  |       156    |    1.602 ( 0.684)   |    0.581 ( 0.104)   |    2.512 ( 1.040)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1596    |    1.649 ( 0.697)   |    0.718 ( 0.134)   |    2.910 ( 1.095)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0020 b=0.93
 e2 dimension: a=-0.0110 b=1.35
 e3 dimension: a=-0.0044 b=1.20

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3417 lp-corr:      1762
Maximum peak integral for reflections I/sig<=    100 - raw:    366701 lp-corr:    165378
Maximum peak integral for reflections I/sig<=  10000 - raw:    787249 lp-corr:    207549
PROFFITPEAK - Finished at Mon May 08 21:22:45 2017
PROFFITMAIN - Started at Mon May 08 21:22:45 2017
OTKP changes: 1576 2 9 8 
OTKP changes: 1576 2 9 8 
OTKP changes: 1576 2 9 8 
   No constraint
   UB - matrix:
       0.095061    0.057471   -0.043840   (  0.000022    0.000021    0.000007 )
      -0.067689   -0.138550   -0.029757   (  0.000023    0.000023    0.000008 )
      -0.141440    0.105054   -0.015281   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033624   -0.000017    0.000008   (  0.000008    0.000006    0.000002 )
      -0.000017    0.033535   -0.000002   (  0.000006    0.000008    0.000002 )
       0.000008   -0.000002    0.003041   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095061    0.057471   -0.043840   (  0.000022    0.000021    0.000007 )
      -0.067689   -0.138550   -0.029757   (  0.000023    0.000023    0.000008 )
      -0.141440    0.105054   -0.015281   (  0.000022    0.000021    0.000008 )
   M - matrix:
       0.033585    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033585    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000000 )
UB fit with 1579 obs out of 1596 (total:1596,skipped:0) (98.93%)
    unit cell:
       3.8682(5)  3.8733(5) 12.8626(17)       
      89.988(10) 90.046(10) 89.971(10)  
      V = 192.71(4) 
    unit cell:
       3.87062(14)  3.87062(14) 12.8633(10)       
      90.0         90.0         90.0        
      V = 192.714(18) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed
Run 11 has been already processed

*** 3D integration started - run 12 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
   UB - matrix:
       0.095896    0.056805   -0.043711   (  0.000111    0.000058    0.000011 )
      -0.066825   -0.139069   -0.029739   (  0.000096    0.000050    0.000010 )
      -0.140932    0.105024   -0.015637   (  0.000190    0.000100    0.000019 )
   M - matrix:
       0.033523   -0.000061   -0.000001   (  0.000059    0.000029    0.000007 )
      -0.000061    0.033597    0.000010   (  0.000029    0.000026    0.000004 )
      -0.000001    0.000010    0.003040   (  0.000007    0.000004    0.000001 )
    unit cell:
       3.874(2)  3.8697(19) 12.865(5)       
      90.06(4)  90.00(4)    89.90(5)  
      V = 192.87(19) 
OTKP changes: 44 1 1 1 
OTKP changes: 44 1 1 1 
OTKP changes: 44 1 1 1 
   No constraint
   UB - matrix:
       0.095681    0.056805   -0.043677   (  0.000114    0.000060    0.000012 )
      -0.066566   -0.139067   -0.029735   (  0.000097    0.000051    0.000010 )
      -0.140884    0.105029   -0.015629   (  0.000189    0.000099    0.000019 )
   M - matrix:
       0.033434   -0.000105    0.000002   (  0.000059    0.000029    0.000007 )
      -0.000105    0.033598    0.000013   (  0.000029    0.000026    0.000004 )
       0.000002    0.000013    0.003036   (  0.000007    0.000004    0.000001 )
   Constraint
   UB - matrix:
       0.095681    0.056805   -0.043677   (  0.000114    0.000060    0.000012 )
      -0.066566   -0.139067   -0.029735   (  0.000097    0.000051    0.000010 )
      -0.140884    0.105029   -0.015629   (  0.000189    0.000099    0.000019 )
   M - matrix:
       0.033525    0.000000    0.000000   (  0.000018    0.000000    0.000000 )
       0.000000    0.033525    0.000000   (  0.000000    0.000018    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000001 )
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
    unit cell:
       3.879(2)  3.8697(19) 12.873(5)       
      90.07(4)  90.01(4)    89.82(5)  
      V = 193.23(19) 
    unit cell:
       3.8748(11)  3.8748(11) 12.870(2)       
      90.0        90.0        90.0      
      V = 193.23(8) 
Run 12 Omega scan: (-66.000 - -41.000,25 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 293 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 12) *******
   No constraint
   UB - matrix:
       0.095681    0.056805   -0.043677   (  0.000114    0.000060    0.000012 )
      -0.066566   -0.139067   -0.029735   (  0.000097    0.000051    0.000010 )
      -0.140884    0.105029   -0.015629   (  0.000189    0.000099    0.000019 )
   M - matrix:
       0.033434   -0.000105    0.000002   (  0.000059    0.000029    0.000007 )
      -0.000105    0.033598    0.000013   (  0.000029    0.000026    0.000004 )
       0.000002    0.000013    0.003036   (  0.000007    0.000004    0.000001 )
   Constraint
   UB - matrix:
       0.095681    0.056805   -0.043677   (  0.000114    0.000060    0.000012 )
      -0.066566   -0.139067   -0.029735   (  0.000097    0.000051    0.000010 )
      -0.140884    0.105029   -0.015629   (  0.000189    0.000099    0.000019 )
   M - matrix:
       0.033525    0.000000    0.000000   (  0.000018    0.000000    0.000000 )
       0.000000    0.033525    0.000000   (  0.000000    0.000018    0.000000 )
       0.000000    0.000000    0.003039   (  0.000000    0.000000    0.000001 )
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
    unit cell:
       3.879(2)  3.8697(19) 12.873(5)       
      90.07(4)  90.01(4)    89.82(5)  
      V = 193.23(19) 
    unit cell:
       3.8748(11)  3.8748(11) 12.870(2)       
      90.0        90.0        90.0      
      V = 193.23(8) 
*** End best per run unit cell (run 12) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=25, width=1.000
  - Required frames: #=25, start=1, end=25,
  - Adjusted required frames (range): #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095097    0.057508   -0.043857   (  0.000022    0.000022    0.000008 )
      -0.067764   -0.138686   -0.029776   (  0.000025    0.000024    0.000009 )
      -0.141533    0.105082   -0.015278   (  0.000023    0.000022    0.000008 )
   M - matrix:
       0.033667   -0.000006    0.000009   (  0.000008    0.000006    0.000002 )
      -0.000006    0.033583    0.000002   (  0.000006    0.000009    0.000002 )
       0.000009    0.000002    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095097    0.057508   -0.043857   (  0.000022    0.000022    0.000008 )
      -0.067764   -0.138686   -0.029776   (  0.000025    0.000024    0.000009 )
      -0.141533    0.105082   -0.015278   (  0.000023    0.000022    0.000008 )
   M - matrix:
       0.033630    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033630    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
UB fit with 1579 obs out of 1596 (total:1596,skipped:0) (98.93%)
    unit cell:
       3.8657(5)  3.8705(5) 12.8571(17)       
      90.010(11) 90.053(11) 89.990(11)  
      V = 192.37(4) 
    unit cell:
       3.8680(2)  3.8680(2) 12.8575(16)       
      90.0       90.0       90.0        
      V = 192.37(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.rrpprof
5206 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:22:48 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
Run 12 Omega scan: (-66.000 - -41.000,25 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
3 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-3316.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-3570.1769 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3292
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      349     943    1396    1721    1956    2623    3530    4427    4956    5174    5203
Percent      6.7    18.1    26.8    33.1    37.6    50.4    67.8    85.1    95.3    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5202     99.92 (completely separated)
 10- 20            4      0.08
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5206    100.00%
Overall                   0.08% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    393114           520        960670.06          68.11     100.00
    392315-    174846           520        262112.54          34.36     100.00
    174710-    102016           520        133438.49          21.78     100.00
    101892-     59053           520         77841.69          14.95     100.00
     58997-     34938           520         45161.73           9.96     100.00
     34881-     19277           520         26466.72           6.67      93.85
     19250-     10006           520         14300.78           3.83      54.23
      9986-      5076           520          7357.46           2.18      19.04
      5051-      1240           520          3135.03           0.96       2.50
      1212-    -23949           523         -1917.24          -0.33       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          5203        152767.49          16.24      66.92
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           520        467770.02          43.25       86.15
      1.87-      1.60           520        216564.75          25.62       80.77
      1.60-      1.34           520        239443.12          23.31       84.81
      1.34-      1.22           520        106008.96          14.47       71.35
      1.22-      1.10           520        172238.03          19.61       79.81
      1.10-      1.02           520        110650.56          13.36       81.92
      1.02-      0.93           520         69033.24           7.66       55.96
      0.93-      0.87           520         52750.93           6.23       48.08
      0.87-      0.82           520         60175.73           5.47       46.15
      0.82-      0.71           523         33726.31           3.45       34.42
------------------------------------------------------------------------------------
      6.42-      0.71          5203        152767.49          16.24       66.92
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:22:48 2017
Sorting 5203 observations
121 unique observations with >     7.00 F2/sig(F2)
5203 observations in 12 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      72     935
   12       1      23     958
Total number of frames 958
Maximum number of 121 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
5203 observations in 12 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       8      50
    5       0       8      59
    6       0      12      72
    7       0      12      85
    8       0      12      98
    9       0       6     105
   10       0       8     114
   11       0       9     124
   12       0       2     127
Total number of frames 127
Number of detector regions 16
Observations within the detector region: min=161 (region #14), max=491 (region #4), average=325.2
2740 observations >     7.00 F2/sig(F2)
2740 observations in 12 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0      12      96
    9       0       6     103
   10       0       8     112
   11       0       9     122
   12       0       2     125
Total number of frames 125
Observations within the detector region: min=83 (region #14), max=260 (region #9), average=171.3
Removing 'redundancy=1' reflections
Average redundancy: 18.4 (Out of 2740 removed 5 = 2735, unique = 149)
2735 observations in 12 runs
Run #  start #  end #  total #
    1       0      13      14
    2       0      12      27
    3       0      13      41
    4       0       7      49
    5       0       7      57
    6       0      12      70
    7       0      12      83
    8       0      12      96
    9       0       6     103
   10       0       8     112
   11       0       9     122
   12       0       2     125
Total number of frames 125
Observations within the detector region: min=83 (region #14), max=260 (region #9), average=170.9
149 unique data precomputed (should be 149)
149 unique data with 2735 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 18.4 (Out of 2735 removed 0 = 2735, unique = 149)
149 unique data precomputed (should be 149)
149 unique data with 2735 observations
RMS deviation of equivalent data = 0.50795
Rint = 0.28420
9 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.26112,  wR=   0.49249
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.27378,  wR=   0.47134,  Acormin=0.644,  Acormax=1.458, Acor_av=0.962
 F test:    Probability=0.000, F=     0.908
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.27088,  wR=   0.46960,  Acormin=0.631,  Acormax=1.463, Acor_av=0.961
 F test:    Probability=0.000, F=     0.926
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.24270,  wR=   0.41841,  Acormin=0.391,  Acormax=1.633, Acor_av=0.959
 F test:    Probability=1.000, F=     1.151
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.24010,  wR=   0.41462,  Acormin=0.327,  Acormax=1.662, Acor_av=0.958
 F test:    Probability=0.697, F=     1.021
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.24062,  wR=   0.41202,  Acormin=0.364,  Acormax=1.651, Acor_av=0.934
 F test:    Probability=0.632, F=     1.013
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.22994,  wR=   0.38006,  Acormin=0.252,  Acormax=2.180, Acor_av=0.904
 F test:    Probability=0.995, F=     1.108
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.22708,  wR=   0.37645,  Acormin=0.228,  Acormax=2.209, Acor_av=0.904
 F test:    Probability=0.726, F=     1.024
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.22973,  wR=   0.37625,  Acormin=0.218,  Acormax=2.079, Acor_av=0.877
 F test:    Probability=0.000, F=     0.998
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28586,  wR=   0.43159,  Acormin=-0.390,  Acormax=1.735, Acor_av=0.632
 F test:    Probability=0.000, F=     0.642
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.27179,  wR=   0.38179,  Acormin=-0.137,  Acormax=1.867, Acor_av=0.688
 F test:    Probability=0.000, F=     0.711
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.31237,  wR=   0.41184,  Acormin=-0.287,  Acormax=1.723, Acor_av=0.561
 F test:    Probability=0.000, F=     0.538
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.23259,  wR=   0.34266,  Acormin=-0.005,  Acormax=0.161, Acor_av=0.056
 F test:    Probability=0.000, F=     0.967
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.22768,  wR=   0.33699,  Acormin=0.003,  Acormax=0.164, Acor_av=0.056
 F test:    Probability=0.547, F=     1.005
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.22637,  wR=   0.33586,  Acormin=0.005,  Acormax=0.167, Acor_av=0.056
 F test:    Probability=0.602, F=     1.010

Final absorption model (ne=6, no=0):
   Rint=   0.22994, Acormin=0.252, Acormax=2.180, Acor_av=0.904

Combined refinement in use
Rint:    0.30486
There are 125 active scales (one needs to be fixed)
Refinement control: frame scale #34 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00382
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 175 pars with 15400 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.50795
Using Levenberg-Marquardt:    0.00010
New wR=   0.22031
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.28420 with corrections    0.18311
Rint for all data:        0.30486 with corrections    0.20198
9 observations identified as outliers and rejected
Cycle 2
wR=   0.20468
Using Levenberg-Marquardt:    0.00001
New wR=   0.18896
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.27700 with corrections    0.15696
Rint for all data:        0.30486 with corrections    0.18129
2 observations identified as outliers and rejected
Cycle 3
wR=   0.18454
Using Levenberg-Marquardt:    0.00000
New wR=   0.18089
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.27570 with corrections    0.15163
Rint for all data:        0.30486 with corrections    0.17749
2 observations identified as outliers and rejected
Cycle 4
wR=   0.17802
Using Levenberg-Marquardt:    0.00000
New wR=   0.17710
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.27507 with corrections    0.15114
Rint for all data:        0.30486 with corrections    0.17724
1 observations identified as outliers and rejected
Cycle 5
wR=   0.17749
Using Levenberg-Marquardt:    0.00000
New wR=   0.17698
There are 2 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.27575 with corrections    0.15118
Rint for all data:        0.30486 with corrections    0.17792
0 observations identified as outliers and rejected
Final wR=   0.17698
Final frame scales: Min=  0.7250 Max=  2.6142
Final detector scales: Min=  0.8856 Max=  1.0000
Final absorption correction factors: Amin=  0.1253 Amax=  1.6687
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-28908.5332 max=3235929.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=284.6631 max=43956.7734

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/12 frame:2/111
5203 reflections read from tmp file
1015 reflections are rejected (1009 as outliers, 6 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     11     13     13     14     14      4      8      5    197

Initial Chi^2=   2.80291
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.93791
Current error model SIG(F2)^2 = 349.05*I_RAW +  41.00*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98120
Current error model SIG(F2)^2 = 295.29*I_RAW +  77.80*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99682
Current error model SIG(F2)^2 = 282.46*I_RAW +  86.23*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99933
Current error model SIG(F2)^2 = 279.94*I_RAW +  88.22*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99985
Current error model SIG(F2)^2 = 279.39*I_RAW +  88.67*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99985
Final error model SIG(F2)^2 = 279.39*I_RAW +  88.67*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3235929-    334016           520        747244.32          26.70     100.00
    332803-    141967           520        216638.70          13.17      99.81
    141966-     83686           520        105769.06           9.44      99.62
     83674-     48559           520         66053.59           6.75      96.92
     48552-     29942           520         38823.93           4.78      90.77
     29936-     17792           520         23424.71           3.67      60.77
     17738-      9456           520         13410.30           2.67      29.04
      9449-      4289           520          6625.44           1.68       3.85
      4288-      1084           520          2724.86           1.02       0.38
      1083-    -28909           523         -2023.67          -0.38       0.00
------------------------------------------------------------------------------------
   3235929-    -28909          5203        121797.69           6.95      58.08
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           520        370704.69          17.39       82.12
      1.87-      1.60           520        178416.62          10.54       74.23
      1.60-      1.34           520        194351.22           9.72       74.81
      1.34-      1.22           520         85947.08           6.23       62.88
      1.22-      1.10           520        134397.50           8.25       74.23
      1.10-      1.02           520         85749.02           5.94       68.85
      1.02-      0.93           520         55381.78           3.64       46.73
      0.93-      0.87           520         43203.56           3.04       40.19
      0.87-      0.82           520         44055.91           2.78       32.12
      0.82-      0.71           523         26320.33           1.96       24.86
------------------------------------------------------------------------------------
      6.42-      0.71          5203        121797.69           6.95       58.08
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           520        370704.69          17.39       82.12
      6.42-      1.60          1040        274560.65          13.96       78.17
      6.42-      1.34          1560        247824.18          12.55       77.05
      6.42-      1.22          2080        207354.90          10.97       73.51
      6.42-      1.10          2600        192763.42          10.42       73.65
      6.42-      1.02          3120        174927.69           9.68       72.85
      6.42-      0.93          3640        157849.70           8.81       69.12
      6.42-      0.87          4160        143518.93           8.09       65.50
      6.42-      0.82          4680        132467.49           7.50       61.79
      6.42-      0.71          5203        121797.69           6.95       58.08
------------------------------------------------------------------------------------
      6.42-      0.71          5203        121797.69           6.95       58.08
 
Scale applied to data: s=0.309 (maximum obs:3235929.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.178; Rsigma      0.086:  data 5203  -> merged 285
With outlier rejection...
Rint      0.162; Rsigma      0.085:  data 5154  -> merged 285
Rejected total: 49, method kkm 30, method Blessing 19

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.858), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713836, 6.428756


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    1.87       20       21    29.30    95.24      586
   1.85 -    1.44       21       21    35.62   100.00      748
   1.44 -    1.24       21       21    27.95   100.00      587
   1.23 -    1.14       21       21    26.10   100.00      548
   1.12 -    1.04       21       21    23.24   100.00      488
   1.04 -    0.96       21       21    19.57   100.00      411
   0.96 -    0.92       21       21    17.14   100.00      360
   0.92 -    0.88       21       21    16.90   100.00      355
   0.88 -    0.85       21       21    15.10   100.00      317
   0.85 -    0.80       29       29    14.69   100.00      426
 ---------------------------------------------------------------
  12.87 -    0.80      217      218    22.24    99.54     4826
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:22:49 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865700   3.870519  12.857095  90.0104  90.0532  89.9900 

    5154 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    6.90


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2573   2590   2543   2576   3853   3439   3459   5154


N (int>3sigma) =      0   1479   1515   1604   1316   2299   1985   1996   2989


Mean intensity =    0.0   38.5   38.4   26.1   16.9   34.4   37.9   37.6   37.3


Mean int/sigma =    0.0    7.2    7.1    6.3    4.5    6.9    6.9    6.9    6.9

Lattice type: P chosen          Volume:       192.37

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.871   12.857   89.99   89.95   89.99 

Niggli form:     a.a =    14.944      b.b =    14.981      c.c =   165.305
                 b.c =     0.009      a.c =     0.046      a.b =     0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.060    TETRAGONAL P-lattice R(int) = 0.163 [  4869] Vol =    192.4
Cell:    3.866   3.871  12.857   89.99   89.95   89.99    Volume:       192.37
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.060  ORTHORHOMBIC C-lattice R(int) = 0.161 [  4824] Vol =    384.7
Cell:    5.471   5.470  12.857   90.03   89.96   89.93    Volume:       384.74
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.047  ORTHORHOMBIC P-lattice R(int) = 0.160 [  4805] Vol =    192.4
Cell:    3.866   3.871  12.857   89.99   89.95   89.99    Volume:       192.37
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.053    MONOCLINIC C-lattice R(int) = 0.160 [  4591] Vol =    192.4
Cell:    5.471   5.470  12.857   90.03   90.04   90.07    Volume:       384.74
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.053    MONOCLINIC C-lattice R(int) = 0.160 [  4591] Vol =    192.4
Cell:    5.471   5.470  12.857   89.97   90.04   89.93    Volume:       384.74
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.009    MONOCLINIC P-lattice R(int) = 0.159 [  4577] Vol =    192.4
Cell:    3.866   3.871  12.857   90.01   90.05   89.99    Volume:       192.37
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.047    MONOCLINIC P-lattice R(int) = 0.157 [  4619] Vol =    192.4
Cell:    3.866  12.857   3.871   89.99   90.01   90.05    Volume:       192.37
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.046    MONOCLINIC P-lattice R(int) = 0.158 [  4572] Vol =    192.4
Cell:    3.871   3.866  12.857   90.05   90.01   89.99    Volume:       192.37
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.155 [  4180] Vol =    192.4
Cell:    3.866   3.871  12.857   89.99   89.95   89.99    Volume:       192.37
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2573   2590   2543   2576   3853   3459   3439   5154


N (int>3sigma) =      0   1479   1515   1604   1316   2299   1996   1985   2989


Mean intensity =    0.0   38.5   38.4   26.1   16.9   34.4   37.6   37.9   37.3


Mean int/sigma =    0.0    7.2    7.1    6.3    4.5    6.9    6.9    6.9    6.9


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.016 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        65   103   131    36   859   813   818   550
 N I>3s   40    65     0     0   618   509   479   315
 <I>    76.1  77.5   0.1   0.0  34.7  43.5  22.1  33.4
 <I/s>   9.5  10.2   0.3   0.2   8.4   8.6   5.5   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.162     4749
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.163     4822

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865700   3.870519  12.857095  89.9896  89.9468  89.9900
ZERR    1.00   0.000496   0.000521   0.001733   0.0109   0.0107   0.0107
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2564152-  244318      701      681       28   24.3    624378.76    23.66    0.137    0.182
   239434-   97089      562      554       28   19.8    159605.85    11.46    0.166    0.213
    95520-   64366      646      641       28   22.9     83332.71     7.79    0.207    0.302
    63159-   37162      451      449       28   16.0     47370.32     5.58    0.209    0.251
    36444-   24529      544      542       28   19.4     30556.53     3.83    0.308    0.364
    23431-   13573      512      511       28   18.3     18917.59     3.25    0.277    0.356
    13404-    7494      458      455       28   16.3     10395.77     2.13    0.363    0.501
     7290-    3946      365      362       28   12.9      5317.80     1.34    0.467    0.658
     3763-     881      536      534       28   19.1      2164.64     0.70    0.736    1.746
      769-   -9950      428      425       33   12.9      -280.08     0.06    0.995    3.697
------------------------------------------------------------------------------------------
  2564152-   -9950     5203     5154      285   18.1    120727.52     6.90    0.162    0.221
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      858      851       28            30.4    308408.16    15.32    0.137    0.184     0.042
1.67-1.28      902      896       28            32.0    146812.97     8.25    0.143    0.165     0.073
1.27-1.12      758      746       28            26.6    118516.53     7.30    0.175    0.239     0.091
1.10-1.02      653      649       28            23.2     84154.78     6.00    0.200    0.266     0.123
1.01-0.93      484      483       28            17.3     58669.23     3.75    0.254    0.333     0.162
0.93-0.88      479      475       28            17.0     38992.54     2.93    0.229    0.318     0.224
0.88-0.84      444      437       29            15.1     49716.93     3.03    0.169    0.195     0.177
0.83-0.78      367      367       28            13.1     26020.83     1.94    0.257    0.359     0.280
0.78-0.76      149      144       28             5.1     28449.93     2.19    0.314    0.322     0.316
0.76-0.71      109      106       32             3.3     28006.35     2.14    0.265    0.310     0.305
------------------------------------------------------------------------------------------------------
 inf-0.71     5203     5154      285            18.1    120727.52     6.90    0.162    0.221     0.085
 inf-0.80     4867     4826      217            22.2    127255.42     7.23    0.161    0.215     0.082
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      851       29       28   96.6     30.4    308408.16    77.56    0.137    0.008
1.67-1.28      896       28       28  100.0     32.0    146812.97    40.42    0.143    0.013
1.27-1.12      746       28       28  100.0     26.6    118516.53    33.19    0.175    0.020
1.10-1.02      649       28       28  100.0     23.2     84154.78    26.39    0.200    0.028
1.01-0.93      483       28       28  100.0     17.3     58669.23    14.79    0.254    0.040
0.93-0.88      475       28       28  100.0     17.0     38992.54    11.12    0.229    0.061
0.88-0.84      437       29       29  100.0     15.1     49716.93    10.58    0.169    0.041
0.83-0.78      367       28       28  100.0     13.1     26020.83     7.11    0.257    0.088
0.78-0.76      144       28       28  100.0      5.1     28449.93     5.01    0.314    0.151
0.76-0.71      106       52       32   61.5      3.3     28006.35     4.30    0.265    0.176
--------------------------------------------------------------------------------------------
 inf-0.71     5154      306      285   93.1     18.1    120727.52    32.00    0.162    0.030
 inf-0.80     4826      218      217   99.5     22.2    127255.42    33.85    0.161    0.021
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095097    0.057508   -0.043857   (  0.000022    0.000022    0.000008 )
      -0.067764   -0.138686   -0.029776   (  0.000025    0.000024    0.000009 )
      -0.141533    0.105082   -0.015278   (  0.000023    0.000022    0.000008 )
   M - matrix:
       0.033667   -0.000006    0.000009   (  0.000008    0.000006    0.000002 )
      -0.000006    0.033583    0.000002   (  0.000006    0.000009    0.000002 )
       0.000009    0.000002    0.003044   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095097    0.057508   -0.043857   (  0.000022    0.000022    0.000008 )
      -0.067764   -0.138686   -0.029776   (  0.000025    0.000024    0.000009 )
      -0.141533    0.105082   -0.015278   (  0.000023    0.000022    0.000008 )
   M - matrix:
       0.033630    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033630    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003044   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8657(5)  3.8705(5) 12.8571(17)       
      90.010(11) 90.053(11) 89.990(11)  
      V = 192.37(4) 
    unit cell:
       3.8680(2)  3.8680(2) 12.8575(16)       
      90.0       90.0       90.0        
      V = 192.37(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
Run 12 Omega scan: (-66.000 - -41.000,25 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
3 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-3316.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-3570.1769 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3292
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      698    1886    2792    3442    3912    5246    7060    8854    9912   10348   10406
Percent      6.7    18.1    26.8    33.1    37.6    50.4    67.8    85.1    95.3    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5202     99.92 (completely separated)
 10- 20            4      0.08
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5206    100.00%
Overall                   0.08% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    393114           520        960670.06          68.11     100.00
    392315-    174846           520        262112.54          34.36     100.00
    174710-    102016           520        133438.49          21.78     100.00
    101892-     59053           520         77841.69          14.95     100.00
     58997-     34938           520         45161.73           9.96     100.00
     34881-     19277           520         26466.72           6.67      93.85
     19250-     10006           520         14300.78           3.83      54.23
      9986-      5076           520          7357.46           2.18      19.04
      5051-      1240           520          3135.03           0.96       2.50
      1212-    -23949           523         -1917.24          -0.33       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          5203        152767.49          16.24      66.92
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           520        467770.02          43.25       86.15
      1.87-      1.60           520        216564.75          25.62       80.77
      1.60-      1.34           520        239443.12          23.31       84.81
      1.34-      1.22           520        106008.96          14.47       71.35
      1.22-      1.10           520        172238.03          19.61       79.81
      1.10-      1.02           520        110650.56          13.36       81.92
      1.02-      0.93           520         69033.24           7.66       55.96
      0.93-      0.87           520         52750.93           6.23       48.08
      0.87-      0.82           520         60175.73           5.47       46.15
      0.82-      0.71           523         33726.31           3.45       34.42
------------------------------------------------------------------------------------
      6.42-      0.71          5203        152767.49          16.24       66.92
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:22:50 2017
Sorting 5203 observations
91 unique observations with >     7.00 F2/sig(F2)
5203 observations in 12 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      72     935
   12       1      23     958
Total number of frames 958
Maximum number of 91 frame scales suggested for reliable scaling
Glued frame scales: 11 frame = 1 scale
5203 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       9      20
    3       0      10      31
    4       0       5      37
    5       0       5      43
    6       0       9      53
    7       0       9      63
    8       0       9      73
    9       0       4      78
   10       0       6      85
   11       0       6      92
   12       0       2      95
Total number of frames 95
Number of detector regions 16
Observations within the detector region: min=161 (region #14), max=491 (region #4), average=325.2
2740 observations >     7.00 F2/sig(F2)
2740 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       9      20
    3       0      10      31
    4       0       5      37
    5       0       5      43
    6       0       9      53
    7       0       9      63
    8       0       9      73
    9       0       4      78
   10       0       6      85
   11       0       6      92
   12       0       2      95
Total number of frames 95
Observations within the detector region: min=83 (region #14), max=260 (region #9), average=171.3
Removing 'redundancy=1' reflections
Average redundancy: 24.2 (Out of 2740 removed 3 = 2737, unique = 113)
2737 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       9      20
    3       0      10      31
    4       0       5      37
    5       0       5      43
    6       0       9      53
    7       0       9      63
    8       0       9      73
    9       0       4      78
   10       0       6      85
   11       0       6      92
   12       0       2      95
Total number of frames 95
Observations within the detector region: min=83 (region #14), max=260 (region #9), average=171.1
113 unique data precomputed (should be 113)
113 unique data with 2737 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 24.2 (Out of 2737 removed 0 = 2737, unique = 113)
113 unique data precomputed (should be 113)
113 unique data with 2737 observations
RMS deviation of equivalent data = 0.51020
Rint = 0.28490
10 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.26104,  wR=   0.48767
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.27330,  wR=   0.46853,  Acormin=0.651,  Acormax=1.445, Acor_av=0.963
 F test:    Probability=0.000, F=     0.911
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.27036,  wR=   0.46654,  Acormin=0.635,  Acormax=1.453, Acor_av=0.963
 F test:    Probability=0.000, F=     0.929
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.24379,  wR=   0.41792,  Acormin=0.402,  Acormax=1.633, Acor_av=0.958
 F test:    Probability=1.000, F=     1.140
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.24014,  wR=   0.41381,  Acormin=0.336,  Acormax=1.666, Acor_av=0.957
 F test:    Probability=0.770, F=     1.029
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.23964,  wR=   0.41132,  Acormin=0.376,  Acormax=1.645, Acor_av=0.934
 F test:    Probability=0.781, F=     1.031
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.23041,  wR=   0.37899,  Acormin=0.261,  Acormax=2.183, Acor_av=0.904
 F test:    Probability=0.997, F=     1.114
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.22719,  wR=   0.37492,  Acormin=0.220,  Acormax=2.213, Acor_av=0.904
 F test:    Probability=0.754, F=     1.027
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.23029,  wR=   0.37484,  Acormin=0.208,  Acormax=2.085, Acor_av=0.877
 F test:    Probability=0.000, F=     0.997
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28677,  wR=   0.42990,  Acormin=-0.412,  Acormax=1.732, Acor_av=0.629
 F test:    Probability=0.000, F=     0.640
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.27324,  wR=   0.38028,  Acormin=-0.143,  Acormax=1.856, Acor_av=0.686
 F test:    Probability=0.000, F=     0.706
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.31447,  wR=   0.41193,  Acormin=-0.293,  Acormax=1.712, Acor_av=0.558
 F test:    Probability=0.000, F=     0.533
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.23392,  wR=   0.34155,  Acormin=-0.005,  Acormax=0.158, Acor_av=0.055
 F test:    Probability=0.000, F=     0.960
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.22907,  wR=   0.33602,  Acormin=0.003,  Acormax=0.162, Acor_av=0.056
 F test:    Probability=0.000, F=     0.997
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.22806,  wR=   0.33505,  Acormin=0.005,  Acormax=0.163, Acor_av=0.056
 F test:    Probability=0.000, F=     1.000

Final absorption model (ne=6, no=0):
   Rint=   0.23041, Acormin=0.261, Acormax=2.183, Acor_av=0.904

Combined refinement in use
Rint:    0.30566
There are 95 active scales (one needs to be fixed)
Refinement control: frame scale #57 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00382
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 145 pars with 10585 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.51020
Using Levenberg-Marquardt:    0.00010
New wR=   0.22876
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.28490 with corrections    0.18807
Rint for all data:        0.30566 with corrections    0.20756
10 observations identified as outliers and rejected
Cycle 2
wR=   0.21306
Using Levenberg-Marquardt:    0.00001
New wR=   0.20034
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27676 with corrections    0.16687
Rint for all data:        0.30566 with corrections    0.19104
4 observations identified as outliers and rejected
Cycle 3
wR=   0.19251
Using Levenberg-Marquardt:    0.00000
New wR=   0.18903
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27565 with corrections    0.16008
Rint for all data:        0.30566 with corrections    0.18667
1 observations identified as outliers and rejected
Cycle 4
wR=   0.19000
Using Levenberg-Marquardt:    0.00000
New wR=   0.18960
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27598 with corrections    0.16017
Rint for all data:        0.30566 with corrections    0.18663
1 observations identified as outliers and rejected
Cycle 5
wR=   0.19004
Using Levenberg-Marquardt:    0.00000
New wR=   0.18980
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27672 with corrections    0.16008
Rint for all data:        0.30566 with corrections    0.18689
1 observations identified as outliers and rejected
Final wR=   0.18980
Final frame scales: Min=  0.7612 Max=  2.4777
Final detector scales: Min=  0.8721 Max=  1.0000
Final absorption correction factors: Amin=  0.1223 Amax=  1.6553
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-31197.9980 max=3751567.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=265.8849 max=43565.6484

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/12 frame:2/111
5203 reflections read from tmp file
1099 reflections are rejected (1096 as outliers, 3 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      6      7      6      5     10      8      7      5    151

Initial Chi^2=   2.71833
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.90932
Current error model SIG(F2)^2 = 346.72*I_RAW +  52.04*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98268
Current error model SIG(F2)^2 = 278.25*I_RAW +  93.45*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99608
Current error model SIG(F2)^2 = 261.69*I_RAW + 108.33*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99892
Current error model SIG(F2)^2 = 257.07*I_RAW + 113.17*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99968
Current error model SIG(F2)^2 = 255.69*I_RAW + 114.68*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99990
Current error model SIG(F2)^2 = 255.27*I_RAW + 115.15*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99990
Final error model SIG(F2)^2 = 255.27*I_RAW + 115.15*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3751567-    336053           520        748143.33          28.02     100.00
    335195-    144941           520        217738.53          13.56     100.00
    144530-     83932           520        106993.04           9.94      99.62
     83904-     49411           520         66333.59           6.95      97.12
     49285-     30441           520         39009.33           4.93      91.73
     30433-     18078           520         23552.13           3.75      63.85
     18070-      9460           520         13542.35           2.68      30.58
      9454-      4321           520          6661.09           1.66       3.65
      4318-      1072           520          2735.98           0.99       0.38
      1070-    -31198           523         -2125.61          -0.37       0.00
------------------------------------------------------------------------------------
   3751567-    -31198          5203        122186.66           7.21      58.66
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           520        370140.93          18.14       82.31
      1.87-      1.60           520        178627.19          10.97       74.42
      1.60-      1.34           520        195249.07          10.10       75.96
      1.34-      1.22           520         86984.61           6.46       63.08
      1.22-      1.10           520        134167.43           8.57       74.23
      1.10-      1.02           520         85969.98           6.14       69.62
      1.02-      0.93           520         56572.48           3.75       47.12
      0.93-      0.87           520         43540.09           3.13       40.77
      0.87-      0.82           520         44330.71           2.86       33.27
      0.82-      0.71           523         26834.21           2.00       26.00
------------------------------------------------------------------------------------
      6.42-      0.71          5203        122186.66           7.21       58.66
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           520        370140.93          18.14       82.31
      6.42-      1.60          1040        274384.06          14.56       78.37
      6.42-      1.34          1560        248005.73          13.07       77.56
      6.42-      1.22          2080        207750.45          11.42       73.94
      6.42-      1.10          2600        193033.84          10.85       74.00
      6.42-      1.02          3120        175189.87          10.06       73.27
      6.42-      0.93          3640        158244.53           9.16       69.53
      6.42-      0.87          4160        143906.47           8.41       65.94
      6.42-      0.82          4680        132842.50           7.79       62.31
      6.42-      0.71          5203        122186.66           7.21       58.66
------------------------------------------------------------------------------------
      6.42-      0.71          5203        122186.66           7.21       58.66
 
Scale applied to data: s=0.267 (maximum obs:3751567.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.187; Rsigma      0.083:  data 5203  -> merged 208
With outlier rejection...
Rint      0.173; Rsigma      0.084:  data 5176  -> merged 208
Rejected total: 27, method kkm 9, method Blessing 18

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.858), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713836, 6.428754


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    2.14       15       16    27.33    93.75      410
   2.08 -    1.60       16       16    43.38   100.00      694
   1.55 -    1.29       16       16    38.13   100.00      610
   1.29 -    1.18       16       16    37.00   100.00      592
   1.17 -    1.07       16       16    30.63   100.00      490
   1.06 -    0.97       16       16    32.44   100.00      519
   0.97 -    0.93       16       16    24.94   100.00      399
   0.93 -    0.88       16       16    21.94   100.00      351
   0.88 -    0.85       16       16    23.94   100.00      383
   0.84 -    0.80       19       19    20.84   100.00      396
 ---------------------------------------------------------------
  12.87 -    0.80      162      163    29.90    99.39     4844
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:22:49 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865700   3.870519  12.857095  90.0104  90.0532  89.9900 

    5154 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    6.90


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2573   2590   2543   2576   3853   3439   3459   5154


N (int>3sigma) =      0   1479   1515   1604   1316   2299   1985   1996   2989


Mean intensity =    0.0   38.5   38.4   26.1   16.9   34.4   37.9   37.6   37.3


Mean int/sigma =    0.0    7.2    7.1    6.3    4.5    6.9    6.9    6.9    6.9

Lattice type: P chosen          Volume:       192.37

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.871   12.857   89.99   89.95   89.99 

Niggli form:     a.a =    14.944      b.b =    14.981      c.c =   165.305
                 b.c =     0.009      a.c =     0.046      a.b =     0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.060    TETRAGONAL P-lattice R(int) = 0.163 [  4869] Vol =    192.4
Cell:    3.866   3.871  12.857   89.99   89.95   89.99    Volume:       192.37
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.060  ORTHORHOMBIC C-lattice R(int) = 0.161 [  4824] Vol =    384.7
Cell:    5.471   5.470  12.857   90.03   89.96   89.93    Volume:       384.74
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.047  ORTHORHOMBIC P-lattice R(int) = 0.160 [  4805] Vol =    192.4
Cell:    3.866   3.871  12.857   89.99   89.95   89.99    Volume:       192.37
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.053    MONOCLINIC C-lattice R(int) = 0.160 [  4591] Vol =    192.4
Cell:    5.471   5.470  12.857   90.03   90.04   90.07    Volume:       384.74
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.053    MONOCLINIC C-lattice R(int) = 0.160 [  4591] Vol =    192.4
Cell:    5.471   5.470  12.857   89.97   90.04   89.93    Volume:       384.74
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.009    MONOCLINIC P-lattice R(int) = 0.159 [  4577] Vol =    192.4
Cell:    3.866   3.871  12.857   90.01   90.05   89.99    Volume:       192.37
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.047    MONOCLINIC P-lattice R(int) = 0.157 [  4619] Vol =    192.4
Cell:    3.866  12.857   3.871   89.99   90.01   90.05    Volume:       192.37
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.046    MONOCLINIC P-lattice R(int) = 0.158 [  4572] Vol =    192.4
Cell:    3.871   3.866  12.857   90.05   90.01   89.99    Volume:       192.37
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.155 [  4180] Vol =    192.4
Cell:    3.866   3.871  12.857   89.99   89.95   89.99    Volume:       192.37
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2573   2590   2543   2576   3853   3459   3439   5154


N (int>3sigma) =      0   1479   1515   1604   1316   2299   1996   1985   2989


Mean intensity =    0.0   38.5   38.4   26.1   16.9   34.4   37.6   37.9   37.3


Mean int/sigma =    0.0    7.2    7.1    6.3    4.5    6.9    6.9    6.9    6.9


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.016 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        65   103   131    36   859   813   818   550
 N I>3s   40    65     0     0   618   509   479   315
 <I>    76.1  77.5   0.1   0.0  34.7  43.5  22.1  33.4
 <I/s>   9.5  10.2   0.3   0.2   8.4   8.6   5.5   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.162     4749
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.163     4822

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865700   3.870519  12.857095  89.9896  89.9468  89.9900
ZERR    1.00   0.000496   0.000521   0.001733   0.0109   0.0107   0.0107
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2602748-  232583      750      730       26   28.1    597093.74    24.12    0.146    0.188
   217775-   91046      685      681       26   26.2    138849.20    10.57    0.185    0.252
    89821-   45234      752      751       26   28.9     70438.53     7.22    0.231    0.316
    43922-   23969      735      735       26   28.3     33271.04     4.37    0.287    0.349
    23004-   11481      700      700       26   26.9     17068.38     3.09    0.314    0.421
    10917-    4575      490      489       26   18.8      7666.37     1.57    0.414    0.613
     4530-    1233      651      650       26   25.0      2703.98     0.83    0.695    1.367
      914-  -11688      440      440       26   16.9      -416.27     0.06    1.003    3.046
------------------------------------------------------------------------------------------
  2602748-  -11688     5203     5176      208   24.9    120761.10     7.14    0.173    0.227
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      858      851       26            32.7    305242.20    15.93    0.144    0.187     0.040
1.67-1.26     1019     1016       26            39.1    135073.16     8.13    0.155    0.171     0.074
1.26-1.07      880      873       26            33.6    113087.19     7.28    0.195    0.265     0.092
1.07-0.94      770      769       26            29.6     82826.04     5.41    0.232    0.328     0.126
0.94-0.88      620      618       26            23.8     47517.58     3.38    0.233    0.291     0.195
0.87-0.81      599      596       26            22.9     41656.76     2.77    0.200    0.237     0.201
0.81-0.76      323      322       26            12.4     21270.50     1.67    0.377    0.518     0.335
0.76-0.71      134      131       26             5.0     35139.43     2.58    0.261    0.293     0.279
------------------------------------------------------------------------------------------------------
 inf-0.71     5203     5176      208            24.9    120761.10     7.14    0.173    0.227     0.084
 inf-0.80     4867     4844      162            29.9    127287.26     7.48    0.171    0.220     0.080
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      851       27       26   96.3     32.7    305242.20    83.60    0.144    0.008
1.67-1.26     1016       26       26  100.0     39.1    135073.16    48.45    0.155    0.013
1.26-1.07      873       26       26  100.0     33.6    113087.19    39.81    0.195    0.019
1.07-0.94      769       26       26  100.0     29.6     82826.04    29.01    0.232    0.027
0.94-0.88      618       26       26  100.0     23.8     47517.58    16.03    0.233    0.045
0.87-0.81      596       26       26  100.0     22.9     41656.76    12.26    0.200    0.041
0.81-0.76      322       26       26  100.0     12.4     21270.50     6.44    0.377    0.128
0.76-0.71      131       37       26   70.3      5.0     35139.43     6.62    0.261    0.138
--------------------------------------------------------------------------------------------
 inf-0.71     5176      220      208   94.5     24.9    120761.10    38.17    0.173    0.023
 inf-0.80     4844      163      162   99.4     29.9    127287.26    40.35    0.171    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:25:09 2017)
ID: 2156; threads 26; handles 891; mem 411980.00 (811488.00)kB; time: 2d 22h 49m 52s

MEMORY INFO: Memory PF:980.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.2,peak PF: 507.8, WS: 226.0, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:25:09 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000022    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000024    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000022    0.000008 )
      3.86872 (    0.00050 )     3.86925 (    0.00052 )    12.88557 (    0.00174 )
     89.93104 (    0.01096 )    89.70881 (    0.01064 )    89.99474 (    0.01068 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_crystal.ini_report)
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DELETE INFO: Deleting rrprof file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
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DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:25:09 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000022    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000024    0.000009 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000022    0.000008 )
   M - matrix:
       0.033667   -0.000006    0.000009   (  0.000008    0.000006    0.000002 )
      -0.000006    0.033583    0.000002   (  0.000006    0.000009    0.000002 )
       0.000009    0.000002    0.003044   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(17)       
      89.931(11) 89.709(11) 89.995(11)  
      V = 192.88(4) 
    unit cell:
       3.8680(2)  3.8680(2) 12.8575(16)       
      90.0       90.0       90.0        
      V = 192.37(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.069)   |    0.730 ( 0.064)   |    3.387 ( 1.198)   |
  2.51- 1.91  |         8    |    0.973 ( 0.163)   |    0.718 ( 0.064)   |    2.729 ( 0.488)   |
  1.91- 1.71  |         8    |    1.017 ( 0.219)   |    0.662 ( 0.127)   |    3.325 ( 0.650)   |
  1.71- 1.67  |         8    |    0.982 ( 0.300)   |    0.651 ( 0.151)   |    2.287 ( 1.240)   |
  1.60- 1.43  |         8    |    1.234 ( 0.298)   |    0.695 ( 0.085)   |    3.579 ( 1.442)   |
  1.43- 1.33  |         8    |    1.253 ( 0.404)   |    0.667 ( 0.130)   |    4.162 ( 1.288)   |
  1.33- 1.20  |         8    |    1.955 ( 0.576)   |    0.764 ( 0.121)   |    3.310 ( 0.468)   |
  1.20- 1.14  |         8    |    1.877 ( 0.529)   |    0.752 ( 0.197)   |    3.499 ( 1.499)   |
  1.14- 1.04  |         8    |    1.555 ( 0.457)   |    0.590 ( 0.069)   |    2.961 ( 1.664)   |
  1.04- 0.80  |        12    |    1.742 ( 0.814)   |    0.610 ( 0.122)   |    2.800 ( 1.099)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        84    |    1.366 ( 0.600)   |    0.680 ( 0.132)   |    3.185 ( 1.272)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 2.52  |         7    |    1.543 ( 0.489)   |    0.792 ( 0.074)   |    1.955 ( 1.115)   |
  2.52- 2.30  |         7    |    1.894 ( 0.565)   |    0.756 ( 0.075)   |    2.909 ( 0.439)   |
  2.30- 1.94  |         7    |    1.985 ( 0.433)   |    0.773 ( 0.093)   |    2.859 ( 0.891)   |
  1.88- 1.69  |         7    |    2.415 ( 0.481)   |    0.802 ( 0.052)   |    2.780 ( 1.084)   |
  1.68- 1.60  |         7    |    2.268 ( 0.681)   |    0.753 ( 0.151)   |    2.892 ( 0.705)   |
  1.60- 1.44  |         7    |    2.268 ( 0.523)   |    0.707 ( 0.147)   |    2.740 ( 1.337)   |
  1.43- 1.34  |         7    |    1.957 ( 0.603)   |    0.629 ( 0.124)   |    1.895 ( 0.971)   |
  1.26- 1.14  |         7    |    2.077 ( 0.508)   |    0.720 ( 0.114)   |    2.133 ( 0.631)   |
  1.14- 1.10  |         7    |    2.157 ( 0.702)   |    0.759 ( 0.070)   |    1.653 ( 0.981)   |
  1.06- 0.91  |         8    |    1.894 ( 0.375)   |    0.722 ( 0.101)   |    1.975 ( 1.127)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 0.91  |        71    |    2.044 ( 0.592)   |    0.741 ( 0.115)   |    2.374 ( 1.074)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 11 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_11"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.22- 2.73  |        10    |    1.725 ( 0.347)   |    0.727 ( 0.091)   |    2.826 ( 1.090)   |
  2.73- 2.13  |        10    |    2.080 ( 0.331)   |    0.744 ( 0.077)   |    2.528 ( 1.134)   |
  2.08- 1.85  |        10    |    2.305 ( 0.379)   |    0.795 ( 0.069)   |    2.622 ( 0.956)   |
  1.83- 1.66  |        10    |    2.977 ( 0.661)   |    0.768 ( 0.107)   |    2.493 ( 1.046)   |
  1.66- 1.48  |        10    |    2.392 ( 0.392)   |    0.725 ( 0.055)   |    2.677 ( 0.925)   |
  1.48- 1.34  |        10    |    2.992 ( 0.501)   |    0.793 ( 0.135)   |    2.662 ( 0.965)   |
  1.34- 1.23  |        10    |    2.805 ( 0.907)   |    0.744 ( 0.147)   |    2.364 ( 1.205)   |
  1.21- 1.17  |        10    |    2.933 ( 0.937)   |    0.710 ( 0.098)   |    1.770 ( 1.136)   |
  1.15- 1.07  |        10    |    2.996 ( 0.929)   |    0.760 ( 0.126)   |    2.312 ( 1.075)   |
  1.06- 0.80  |         7    |    2.748 ( 0.504)   |    0.727 ( 0.125)   |    2.214 ( 1.100)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.22- 0.80  |        97    |    2.590 ( 0.770)   |    0.750 ( 0.110)   |    2.454 ( 1.104)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 12 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
PROFFITPEAK info: 239 peaks in the peak location table
UB fit with 84 obs out of 95 (total:95,skipped:0) (88.42%)
   UB - matrix:
       0.096076    0.056960   -0.043525   (  0.000315    0.000167    0.000053 )
      -0.066870   -0.138675   -0.029687   (  0.000241    0.000128    0.000040 )
      -0.140374    0.105031   -0.015807   (  0.000399    0.000212    0.000067 )
   M - matrix:
       0.033407    0.000002    0.000022   (  0.000131    0.000066    0.000020 )
       0.000002    0.033507   -0.000023   (  0.000066    0.000060    0.000013 )
       0.000022   -0.000023    0.003026   (  0.000020    0.000013    0.000006 )
    unit cell:
       3.881(6)  3.875(5) 12.895(15)       
      89.87(9)  90.13(11) 90.00(11)  
      V = 193.9(5) 
UB fit with 84 obs out of 95 (total:95,skipped:0) (88.42%)
   UB - matrix:
       0.096076    0.056960   -0.043525   (  0.000315    0.000167    0.000053 )
      -0.066870   -0.138675   -0.029687   (  0.000241    0.000128    0.000040 )
      -0.140374    0.105031   -0.015807   (  0.000399    0.000212    0.000067 )
   M - matrix:
       0.033407    0.000002    0.000022   (  0.000131    0.000066    0.000020 )
       0.000002    0.033507   -0.000023   (  0.000066    0.000060    0.000013 )
       0.000022   -0.000023    0.003026   (  0.000020    0.000013    0.000006 )
    unit cell:
       3.881(6)  3.875(5) 12.895(15)       
      89.87(9)  90.13(11) 90.00(11)  
      V = 193.9(5) 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
UB fit with 88 obs out of 95 (total:95,skipped:0) (92.63%)
   UB - matrix:
       0.096092    0.056902   -0.043531   (  0.000305    0.000145    0.000051 )
      -0.066888   -0.138641   -0.029684   (  0.000233    0.000111    0.000039 )
      -0.140407    0.105164   -0.015790   (  0.000394    0.000187    0.000066 )
   M - matrix:
       0.033422   -0.000024    0.000020   (  0.000129    0.000063    0.000020 )
      -0.000024    0.033519   -0.000022   (  0.000063    0.000053    0.000012 )
       0.000020   -0.000022    0.003025   (  0.000020    0.000012    0.000005 )
    unit cell:
       3.880(6)  3.874(4) 12.896(14)       
      89.87(9)  90.11(10) 89.96(11)  
      V = 193.8(4) 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
OTKP changes: 41 1 1 1 
   UB - matrix:
       0.096290    0.056811   -0.043577   (  0.000308    0.000146    0.000052 )
      -0.066675   -0.138763   -0.029719   (  0.000225    0.000107    0.000038 )
      -0.140226    0.105077   -0.015798   (  0.000392    0.000186    0.000066 )
   M - matrix:
       0.033381   -0.000012    0.000001   (  0.000129    0.000063    0.000020 )
      -0.000012    0.033524   -0.000012   (  0.000063    0.000052    0.000012 )
       0.000001   -0.000012    0.003032   (  0.000020    0.000012    0.000005 )
UB fit with 88 obs out of 95 (total:95,skipped:0) (92.63%)
    unit cell:
       3.882(6)  3.874(4) 12.882(14)       
      89.93(9)  90.00(10) 89.98(10)  
      V = 193.7(4) 
95 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_12"
Run 12 Omega scan: (-66.000 - -16.000,50 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 387 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
29 of 127 peaks identified as outliers and rejected
98 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
98 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12.tabbin file
98 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        10    |    1.073 ( 0.158)   |    0.718 ( 0.062)   |    3.439 ( 1.038)   |
  2.30- 1.87  |        10    |    1.372 ( 0.177)   |    0.767 ( 0.060)   |    3.186 ( 0.878)   |
  1.87- 1.71  |        10    |    1.540 ( 0.303)   |    0.818 ( 0.113)   |    2.868 ( 1.141)   |
  1.69- 1.66  |        10    |    1.387 ( 0.221)   |    0.754 ( 0.109)   |    3.213 ( 0.865)   |
  1.61- 1.52  |        10    |    1.516 ( 0.197)   |    0.766 ( 0.122)   |    3.221 ( 0.736)   |
  1.48- 1.36  |        10    |    1.457 ( 0.325)   |    0.691 ( 0.169)   |    2.440 ( 0.701)   |
  1.35- 1.26  |        10    |    1.516 ( 0.282)   |    0.701 ( 0.141)   |    2.731 ( 1.230)   |
  1.26- 1.10  |        10    |    1.817 ( 0.337)   |    0.769 ( 0.167)   |    2.893 ( 0.607)   |
  1.10- 1.03  |        10    |    1.695 ( 0.310)   |    0.751 ( 0.180)   |    2.479 ( 0.885)   |
  1.00- 0.79  |         8    |    2.052 ( 0.281)   |    0.876 ( 0.139)   |    3.112 ( 0.547)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.79  |        98    |    1.532 ( 0.362)   |    0.759 ( 0.141)   |    2.955 ( 0.949)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
   UB - matrix:
       0.095861    0.056746   -0.043706   (  0.000079    0.000051    0.000011 )
      -0.066984   -0.139025   -0.029731   (  0.000070    0.000046    0.000010 )
      -0.140514    0.105079   -0.015653   (  0.000091    0.000059    0.000013 )
   M - matrix:
       0.033421   -0.000013    0.000001   (  0.000031    0.000018    0.000005 )
      -0.000013    0.033590    0.000008   (  0.000018    0.000019    0.000003 )
       0.000001    0.000008    0.003039   (  0.000005    0.000003    0.000001 )
    unit cell:
       3.8799(14)  3.8702(12) 12.866(4)       
      90.05(2)    90.01(3)    89.98(3)  
      V = 193.20(11) 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
   No constraint
   UB - matrix:
       0.095852    0.056747   -0.043705   (  0.000079    0.000051    0.000011 )
      -0.066969   -0.139033   -0.029733   (  0.000071    0.000046    0.000010 )
      -0.140519    0.105085   -0.015652   (  0.000091    0.000059    0.000013 )
   M - matrix:
       0.033418   -0.000016    0.000001   (  0.000031    0.000018    0.000005 )
      -0.000016    0.033593    0.000009   (  0.000018    0.000019    0.000003 )
       0.000001    0.000009    0.003039   (  0.000005    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095852    0.056747   -0.043705   (  0.000079    0.000051    0.000011 )
      -0.066969   -0.139033   -0.029733   (  0.000071    0.000046    0.000010 )
      -0.140519    0.105085   -0.015652   (  0.000091    0.000059    0.000013 )
   M - matrix:
       0.033538    0.000000    0.000000   (  0.000010    0.000000    0.000000 )
       0.000000    0.033538    0.000000   (  0.000000    0.000010    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000001 )
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
    unit cell:
       3.8801(14)  3.8699(12) 12.866(4)       
      90.05(2)    90.01(3)    89.97(3)  
      V = 193.19(11) 
    unit cell:
       3.8747(6)  3.8747(6) 12.8684(14)       
      90.0       90.0       90.0        
      V = 193.19(4) 

*** 3D peak analysis started - run 12 (2nd cycle) ***
Run 12 Omega scan: (-66.000 - -16.000,50 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 388 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
39 of 132 peaks identified as outliers and rejected
93 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
93 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12.tabbin file
93 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.28- 2.30  |         9    |    1.075 ( 0.186)   |    0.725 ( 0.078)   |    3.244 ( 0.973)   |
  2.14- 1.87  |         9    |    1.484 ( 0.330)   |    0.778 ( 0.059)   |    2.798 ( 1.164)   |
  1.87- 1.69  |         9    |    1.576 ( 0.304)   |    0.796 ( 0.116)   |    2.631 ( 1.048)   |
  1.69- 1.60  |         9    |    1.329 ( 0.254)   |    0.775 ( 0.149)   |    2.783 ( 0.801)   |
  1.60- 1.48  |         9    |    1.605 ( 0.249)   |    0.754 ( 0.133)   |    2.852 ( 1.027)   |
  1.48- 1.36  |         9    |    1.342 ( 0.292)   |    0.703 ( 0.208)   |    2.410 ( 1.102)   |
  1.35- 1.28  |         9    |    1.598 ( 0.361)   |    0.708 ( 0.152)   |    2.601 ( 1.152)   |
  1.26- 1.17  |         9    |    1.667 ( 0.361)   |    0.738 ( 0.163)   |    2.801 ( 0.676)   |
  1.12- 1.03  |         9    |    1.733 ( 0.214)   |    0.702 ( 0.132)   |    2.520 ( 0.958)   |
  1.03- 0.78  |        12    |    1.904 ( 0.296)   |    0.867 ( 0.128)   |    2.791 ( 0.601)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.28- 0.78  |        93    |    1.543 ( 0.370)   |    0.758 ( 0.147)   |    2.745 ( 0.982)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.5  |       165    |    1.471 ( 0.548)   |    0.816 ( 0.092)   |    3.242 ( 1.001)   |
 12.5-17.8  |       165    |    1.664 ( 0.682)   |    0.826 ( 0.092)   |    3.165 ( 1.069)   |
 17.8-22.5  |       165    |    1.689 ( 0.801)   |    0.800 ( 0.116)   |    3.063 ( 1.054)   |
 22.5-25.5  |       165    |    1.681 ( 0.722)   |    0.754 ( 0.116)   |    2.925 ( 1.029)   |
 25.5-28.3  |       165    |    1.636 ( 0.662)   |    0.719 ( 0.099)   |    2.901 ( 1.063)   |
 28.3-31.6  |       165    |    1.715 ( 0.639)   |    0.703 ( 0.113)   |    2.841 ( 1.028)   |
 31.7-34.5  |       165    |    1.558 ( 0.703)   |    0.674 ( 0.121)   |    2.905 ( 1.072)   |
 34.5-37.6  |       165    |    1.683 ( 0.689)   |    0.663 ( 0.118)   |    2.786 ( 1.140)   |
 37.6-41.6  |       165    |    1.722 ( 0.704)   |    0.637 ( 0.121)   |    2.700 ( 1.169)   |
 41.6-49.7  |       160    |    1.611 ( 0.674)   |    0.586 ( 0.110)   |    2.535 ( 1.032)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1645    |    1.643 ( 0.689)   |    0.718 ( 0.134)   |    2.907 ( 1.086)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0018 b=0.93
 e2 dimension: a=-0.0111 b=1.35
 e3 dimension: a=-0.0049 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      4260 lp-corr:      3735
Maximum peak integral for reflections I/sig<=    100 - raw:    428191 lp-corr:    170741
Maximum peak integral for reflections I/sig<=  10000 - raw:    891770 lp-corr:    369248
PROFFITPEAK - Finished at Mon May 08 21:25:21 2017
PROFFITMAIN - Started at Mon May 08 21:25:21 2017
OTKP changes: 1625 2 9 8 
OTKP changes: 1625 2 9 8 
OTKP changes: 1625 2 9 8 
   No constraint
   UB - matrix:
       0.095075    0.057460   -0.043832   (  0.000022    0.000021    0.000007 )
      -0.067686   -0.138566   -0.029755   (  0.000023    0.000022    0.000008 )
      -0.141450    0.105072   -0.015291   (  0.000022    0.000021    0.000007 )
   M - matrix:
       0.033629   -0.000020    0.000010   (  0.000008    0.000006    0.000002 )
      -0.000020    0.033542   -0.000002   (  0.000006    0.000008    0.000002 )
       0.000010   -0.000002    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095075    0.057460   -0.043832   (  0.000022    0.000021    0.000007 )
      -0.067686   -0.138566   -0.029755   (  0.000023    0.000022    0.000008 )
      -0.141450    0.105072   -0.015291   (  0.000022    0.000021    0.000007 )
   M - matrix:
       0.033588    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033588    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000000 )
UB fit with 1628 obs out of 1645 (total:1645,skipped:0) (98.97%)
    unit cell:
       3.8679(5)  3.8729(5) 12.8637(16)       
      89.987(10) 90.055(10) 89.965(10)  
      V = 192.70(4) 
    unit cell:
       3.87043(14)  3.87043(14) 12.8633(9)       
      90.0         90.0         90.0       
      V = 192.696(17) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed
Run 11 has been already processed

*** 3D integration started - run 12 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
   UB - matrix:
       0.095703    0.056785   -0.043717   (  0.000082    0.000050    0.000011 )
      -0.067029   -0.139065   -0.029754   (  0.000071    0.000043    0.000009 )
      -0.140647    0.105124   -0.015600   (  0.000103    0.000063    0.000013 )
   M - matrix:
       0.033434   -0.000030    0.000005   (  0.000034    0.000019    0.000005 )
      -0.000030    0.033615    0.000015   (  0.000019    0.000019    0.000003 )
       0.000005    0.000015    0.003040   (  0.000005    0.000003    0.000001 )
    unit cell:
       3.8792(15)  3.8687(13) 12.865(4)       
      90.09(2)    90.03(3)    89.95(3)  
      V = 193.07(12) 
OTKP changes: 93 1 1 1 
OTKP changes: 93 1 1 1 
OTKP changes: 93 1 1 1 
   No constraint
   UB - matrix:
       0.095757    0.056729   -0.043717   (  0.000082    0.000050    0.000011 )
      -0.066999   -0.138990   -0.029740   (  0.000071    0.000043    0.000009 )
      -0.140435    0.104984   -0.015605   (  0.000100    0.000061    0.000013 )
   M - matrix:
       0.033380    0.000001   -0.000002   (  0.000034    0.000018    0.000005 )
       0.000001    0.033558    0.000015   (  0.000018    0.000018    0.000003 )
      -0.000002    0.000015    0.003039   (  0.000005    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095757    0.056729   -0.043717   (  0.000082    0.000050    0.000011 )
      -0.066999   -0.138990   -0.029740   (  0.000071    0.000043    0.000009 )
      -0.140435    0.104984   -0.015605   (  0.000100    0.000061    0.000013 )
   M - matrix:
       0.033509    0.000000    0.000000   (  0.000011    0.000000    0.000000 )
       0.000000    0.033509    0.000000   (  0.000000    0.000011    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000001 )
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
       3.8823(15)  3.8720(13) 12.866(4)       
      90.09(2)    89.99(3)    90.00(3)  
      V = 193.41(12) 
    unit cell:
       3.8768(6)  3.8768(6) 12.8684(15)       
      90.0       90.0       90.0        
      V = 193.41(5) 
Run 12 Omega scan: (-66.000 - -16.000,50 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 439 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 12) *******
   No constraint
   UB - matrix:
       0.095757    0.056729   -0.043717   (  0.000082    0.000050    0.000011 )
      -0.066999   -0.138990   -0.029740   (  0.000071    0.000043    0.000009 )
      -0.140435    0.104984   -0.015605   (  0.000100    0.000061    0.000013 )
   M - matrix:
       0.033380    0.000001   -0.000002   (  0.000034    0.000018    0.000005 )
       0.000001    0.033558    0.000015   (  0.000018    0.000018    0.000003 )
      -0.000002    0.000015    0.003039   (  0.000005    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095757    0.056729   -0.043717   (  0.000082    0.000050    0.000011 )
      -0.066999   -0.138990   -0.029740   (  0.000071    0.000043    0.000009 )
      -0.140435    0.104984   -0.015605   (  0.000100    0.000061    0.000013 )
   M - matrix:
       0.033509    0.000000    0.000000   (  0.000011    0.000000    0.000000 )
       0.000000    0.033509    0.000000   (  0.000000    0.000011    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000001 )
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
       3.8823(15)  3.8720(13) 12.866(4)       
      90.09(2)    89.99(3)    90.00(3)  
      V = 193.41(12) 
    unit cell:
       3.8768(6)  3.8768(6) 12.8684(15)       
      90.0       90.0       90.0        
      V = 193.41(5) 
*** End best per run unit cell (run 12) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=50, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095109    0.057491   -0.043849   (  0.000022    0.000021    0.000008 )
      -0.067755   -0.138687   -0.029769   (  0.000025    0.000024    0.000008 )
      -0.141533    0.105091   -0.015289   (  0.000023    0.000022    0.000008 )
   M - matrix:
       0.033668   -0.000009    0.000010   (  0.000008    0.000006    0.000002 )
      -0.000009    0.033584    0.000001   (  0.000006    0.000008    0.000002 )
       0.000010    0.000001    0.003043   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095109    0.057491   -0.043849   (  0.000022    0.000021    0.000008 )
      -0.067755   -0.138687   -0.029769   (  0.000025    0.000024    0.000008 )
      -0.141533    0.105091   -0.015289   (  0.000023    0.000022    0.000008 )
   M - matrix:
       0.033630    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033630    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003043   (  0.000000    0.000000    0.000001 )
UB fit with 1628 obs out of 1645 (total:1645,skipped:0) (98.97%)
    unit cell:
       3.8656(5)  3.8705(5) 12.8588(17)       
      90.006(11) 90.059(10) 89.984(10)  
      V = 192.39(4) 
    unit cell:
       3.8681(2)  3.8681(2) 12.8587(15)       
      90.0       90.0       90.0        
      V = 192.39(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.rrpprof
5336 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:25:25 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
Run 12 Omega scan: (-66.000 - -16.000,50 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
3 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-3316.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-3570.1769 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3292
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      355     963    1424    1759    1994    2672    3601    4527    5073    5302    5333
Percent      6.7    18.1    26.7    33.0    37.4    50.1    67.5    84.9    95.1    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5332     99.93 (completely separated)
 10- 20            4      0.07
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5336    100.00%
Overall                   0.07% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    398862           533        975932.25          68.76     100.00
    397199-    176921           533        266025.15          34.51     100.00
    176826-    103267           533        135654.39          22.07     100.00
    103230-     59511           533         78824.32          15.20     100.00
     59503-     35379           533         45693.26          10.10     100.00
     35374-     19470           533         26816.89           6.72      94.18
     19464-     10099           533         14471.40           3.90      54.60
     10081-      5093           533          7418.22           2.19      19.51
      5092-      1286           533          3180.86           0.96       2.25
      1281-    -23949           536         -1858.45          -0.32       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          5333        155127.47          16.40      67.02
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           533        472187.04          43.61       86.12
      1.87-      1.60           533        228544.13          26.33       81.24
      1.60-      1.34           533        241528.46          23.30       84.80
      1.34-      1.22           533        106640.75          14.65       72.23
      1.22-      1.10           533        172341.82          19.59       79.36
      1.10-      1.02           533        111842.51          13.53       82.18
      1.02-      0.93           533         71751.31           7.84       55.91
      0.93-      0.87           533         52626.04           6.22       47.84
      0.87-      0.82           533         59293.80           5.41       45.59
      0.82-      0.71           536         35193.89           3.58       35.07
------------------------------------------------------------------------------------
      6.42-      0.71          5333        155127.47          16.40       67.02
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:25:25 2017
Sorting 5333 observations
121 unique observations with >     7.00 F2/sig(F2)
5333 observations in 12 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      72     935
   12       2      47     981
Total number of frames 981
Maximum number of 121 frame scales suggested for reliable scaling
Glued frame scales: 9 frame = 1 scale
5333 observations in 12 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       7     104
   11       0       8     113
   12       0       5     119
Total number of frames 119
Number of detector regions 16
Observations within the detector region: min=169 (region #14), max=501 (region #4), average=333.3
2821 observations >     7.00 F2/sig(F2)
2821 observations in 12 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       7     104
   11       0       8     113
   12       0       5     119
Total number of frames 119
Observations within the detector region: min=89 (region #14), max=263 (region #9), average=176.3
Removing 'redundancy=1' reflections
Average redundancy: 18.9 (Out of 2821 removed 5 = 2816, unique = 149)
2816 observations in 12 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       7     104
   11       0       8     113
   12       0       5     119
Total number of frames 119
Observations within the detector region: min=89 (region #14), max=263 (region #9), average=176.0
149 unique data precomputed (should be 149)
149 unique data with 2816 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 18.9 (Out of 2816 removed 0 = 2816, unique = 149)
149 unique data precomputed (should be 149)
149 unique data with 2816 observations
RMS deviation of equivalent data = 0.51014
Rint = 0.28469
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.26074,  wR=   0.48567
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.26835,  wR=   0.46099,  Acormin=0.699,  Acormax=1.345, Acor_av=0.999
 F test:    Probability=0.000, F=     0.942
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.26593,  wR=   0.45940,  Acormin=0.695,  Acormax=1.362, Acor_av=0.998
 F test:    Probability=0.000, F=     0.958
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.24003,  wR=   0.40722,  Acormin=0.433,  Acormax=1.603, Acor_av=0.978
 F test:    Probability=1.000, F=     1.174
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23772,  wR=   0.40295,  Acormin=0.372,  Acormax=1.632, Acor_av=0.977
 F test:    Probability=0.680, F=     1.018
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.23966,  wR=   0.39993,  Acormin=0.343,  Acormax=1.694, Acor_av=0.949
 F test:    Probability=0.000, F=     0.999
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.22371,  wR=   0.36814,  Acormin=0.239,  Acormax=2.148, Acor_av=0.917
 F test:    Probability=1.000, F=     1.146
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.22050,  wR=   0.36401,  Acormin=0.206,  Acormax=2.175, Acor_av=0.916
 F test:    Probability=0.762, F=     1.028
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.22194,  wR=   0.36297,  Acormin=0.202,  Acormax=2.073, Acor_av=0.893
 F test:    Probability=0.622, F=     1.012
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28177,  wR=   0.41841,  Acormin=-0.296,  Acormax=1.688, Acor_av=0.639
 F test:    Probability=0.000, F=     0.625
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.26520,  wR=   0.36996,  Acormin=-0.126,  Acormax=1.822, Acor_av=0.700
 F test:    Probability=0.000, F=     0.707
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.30423,  wR=   0.39899,  Acormin=-0.276,  Acormax=1.648, Acor_av=0.577
 F test:    Probability=0.000, F=     0.537
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.23076,  wR=   0.33566,  Acormin=-0.008,  Acormax=0.164, Acor_av=0.057
 F test:    Probability=0.000, F=     0.930
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.22674,  wR=   0.33132,  Acormin=-0.005,  Acormax=0.166, Acor_av=0.057
 F test:    Probability=0.000, F=     0.959
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.22450,  wR=   0.33050,  Acormin=-0.003,  Acormax=0.164, Acor_av=0.057
 F test:    Probability=0.000, F=     0.973

Final absorption model (ne=6, no=0):
   Rint=   0.22371, Acormin=0.239, Acormax=2.148, Acor_av=0.917

Combined refinement in use
Rint:    0.30491
There are 119 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00377
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 169 pars with 14365 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.51014
Using Levenberg-Marquardt:    0.00010
New wR=   0.22237
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.28469 with corrections    0.18136
Rint for all data:        0.30491 with corrections    0.20010
10 observations identified as outliers and rejected
Cycle 2
wR=   0.20333
Using Levenberg-Marquardt:    0.00001
New wR=   0.18960
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27321 with corrections    0.15630
Rint for all data:        0.30491 with corrections    0.18319
5 observations identified as outliers and rejected
Cycle 3
wR=   0.18309
Using Levenberg-Marquardt:    0.00000
New wR=   0.18016
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27242 with corrections    0.15132
Rint for all data:        0.30491 with corrections    0.18083
0 observations identified as outliers and rejected
Cycle 4
wR=   0.18016
Using Levenberg-Marquardt:    0.00000
New wR=   0.18003
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27242 with corrections    0.15175
Rint for all data:        0.30491 with corrections    0.18098
Final wR=   0.18003
Final frame scales: Min=  0.7039 Max=  1.9886
Final detector scales: Min=  0.8818 Max=  1.0000
Final absorption correction factors: Amin=  0.1499 Amax=  1.6664
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-22486.4219 max=3303034.5000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=275.8652 max=40141.4492

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/12 frame:2/111
5333 reflections read from tmp file
1066 reflections are rejected (1059 as outliers, 7 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      9     15     12     14     12      6      8      7    196

Initial Chi^2=   2.88668
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.90915
Current error model SIG(F2)^2 = 391.53*I_RAW +  22.60*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.96532
Current error model SIG(F2)^2 = 306.60*I_RAW +  77.49*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99472
Current error model SIG(F2)^2 = 283.90*I_RAW +  91.01*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99887
Current error model SIG(F2)^2 = 279.55*I_RAW +  94.51*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99974
Current error model SIG(F2)^2 = 278.55*I_RAW +  95.37*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99994
Current error model SIG(F2)^2 = 278.32*I_RAW +  95.57*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99994
Final error model SIG(F2)^2 = 278.32*I_RAW +  95.57*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3303035-    344631           533        763442.05          27.01     100.00
    341182-    150483           533        221139.07          13.26     100.00
    150052-     85433           533        110013.26           9.61      99.62
     85316-     50481           533         67996.94           6.77      97.37
     50437-     30930           533         39893.47           4.83      90.62
     30877-     18175           533         24076.84           3.69      61.54
     18175-      9649           533         13763.51           2.68      28.89
      9617-      4475           533          6819.11           1.67       3.56
      4471-      1107           533          2809.08           1.00       0.19
      1097-    -22486           536         -2014.40          -0.36       0.00
------------------------------------------------------------------------------------
   3303035-    -22486          5333        124722.56           7.01      58.15
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           533        374847.97          17.55       82.36
      1.87-      1.60           533        190998.57          10.82       74.86
      1.60-      1.34           533        193369.35           9.72       74.86
      1.34-      1.22           533         87788.48           6.31       63.41
      1.22-      1.10           533        137395.09           8.23       73.92
      1.10-      1.02           533         88252.87           6.00       68.29
      1.02-      0.93           533         58488.40           3.71       47.09
      0.93-      0.87           533         44048.17           3.03       39.59
      0.87-      0.82           533         44510.63           2.76       31.71
      0.82-      0.71           536         28070.07           2.00       25.56
------------------------------------------------------------------------------------
      6.42-      0.71          5333        124722.56           7.01       58.15
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           533        374847.97          17.55       82.36
      6.42-      1.60          1066        282923.27          14.19       78.61
      6.42-      1.34          1599        253071.96          12.70       77.36
      6.42-      1.22          2132        211751.09          11.10       73.87
      6.42-      1.10          2665        196879.89          10.53       73.88
      6.42-      1.02          3198        178775.39           9.77       72.95
      6.42-      0.93          3731        161591.53           8.91       69.26
      6.42-      0.87          4264        146898.61           8.17       65.55
      6.42-      0.82          4797        135522.17           7.57       61.79
      6.42-      0.71          5333        124722.56           7.01       58.15
------------------------------------------------------------------------------------
      6.42-      0.71          5333        124722.56           7.01       58.15
 
Scale applied to data: s=0.303 (maximum obs:3303034.500,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.181; Rsigma      0.085:  data 5333  -> merged 286
With outlier rejection...
Rint      0.163; Rsigma      0.085:  data 5284  -> merged 286
Rejected total: 49, method kkm 31, method Blessing 18

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.859), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713841, 6.429366


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    1.87       20       21    29.95    95.24      599
   1.85 -    1.44       21       21    36.43   100.00      765
   1.44 -    1.24       21       21    28.95   100.00      608
   1.23 -    1.14       21       21    26.67   100.00      560
   1.12 -    1.04       21       21    23.76   100.00      499
   1.04 -    0.96       21       21    20.19   100.00      424
   0.96 -    0.92       21       21    17.52   100.00      368
   0.92 -    0.88       21       21    17.24   100.00      362
   0.88 -    0.85       21       21    15.33   100.00      322
   0.85 -    0.80       29       29    15.17   100.00      440
 ---------------------------------------------------------------
  12.87 -    0.80      217      218    22.80    99.54     4947
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:25:26 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865631   3.870499  12.858760  90.0057  90.0592  89.9843 

    5284 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    6.96


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2638   2651   2613   2642   3951   3522   3546   5284


N (int>3sigma) =      0   1516   1552   1646   1355   2357   2035   2044   3066


Mean intensity =    0.0   38.5   38.1   26.2   17.0   34.3   37.9   37.8   37.3


Mean int/sigma =    0.0    7.2    7.2    6.4    4.6    6.9    7.0    6.9    7.0

Lattice type: P chosen          Volume:       192.39

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.870   12.859   89.99   89.94   89.98 

Niggli form:     a.a =    14.943      b.b =    14.981      c.c =   165.348
                 b.c =     0.005      a.c =     0.051      a.b =     0.004 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.064    TETRAGONAL P-lattice R(int) = 0.164 [  4998] Vol =    192.4
Cell:    3.866   3.870  12.859   89.99   89.94   89.98    Volume:       192.39
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.064  ORTHORHOMBIC C-lattice R(int) = 0.163 [  4953] Vol =    384.8
Cell:    5.471   5.470  12.859   90.04   89.95   89.93    Volume:       384.78
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.052  ORTHORHOMBIC P-lattice R(int) = 0.161 [  4934] Vol =    192.4
Cell:    3.866   3.870  12.859   89.99   89.94   89.98    Volume:       192.39
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.060    MONOCLINIC C-lattice R(int) = 0.162 [  4720] Vol =    192.4
Cell:    5.471   5.470  12.859   90.04   90.05   90.07    Volume:       384.78
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.060    MONOCLINIC C-lattice R(int) = 0.162 [  4720] Vol =    192.4
Cell:    5.471   5.470  12.859   89.96   90.05   89.93    Volume:       384.78
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.006    MONOCLINIC P-lattice R(int) = 0.160 [  4706] Vol =    192.4
Cell:    3.866   3.870  12.859   90.01   90.06   89.98    Volume:       192.39
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.052    MONOCLINIC P-lattice R(int) = 0.159 [  4748] Vol =    192.4
Cell:    3.866  12.859   3.870   89.99   90.02   90.06    Volume:       192.39
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.052    MONOCLINIC P-lattice R(int) = 0.160 [  4701] Vol =    192.4
Cell:    3.870   3.866  12.859   90.06   90.01   89.98    Volume:       192.39
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.157 [  4309] Vol =    192.4
Cell:    3.866   3.870  12.859   89.99   89.94   89.98    Volume:       192.39
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2638   2651   2613   2642   3951   3546   3522   5284


N (int>3sigma) =      0   1516   1552   1646   1355   2357   2044   2035   3066


Mean intensity =    0.0   38.5   38.1   26.2   17.0   34.3   37.8   37.9   37.3


Mean int/sigma =    0.0    7.2    7.2    6.4    4.6    6.9    6.9    7.0    7.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.033 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        68   107   134    38   891   837   842   569
 N I>3s   41    66     0     0   635   521   492   328
 <I>    69.1  67.6   0.1  -0.2  34.7  43.1  21.9  33.1
 <I/s>   9.0   9.5   0.2   0.1   8.4   8.5   5.4   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.163     4875
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.163     4948

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865631   3.870499  12.858760  89.9943  89.9408  89.9843
ZERR    1.00   0.000491   0.000511   0.001701   0.0107   0.0105   0.0105
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2619665-  252699      706      683       28   24.4    643092.70    24.16    0.135    0.182
   251515-   99564      593      586       28   20.9    165698.83    11.58    0.170    0.226
    97629-   67251      667      660       28   23.6     85560.05     7.88    0.213    0.310
    66149-   38254      474      471       28   16.8     48392.76     5.54    0.217    0.256
    37218-   25244      539      538       28   19.2     31162.46     3.83    0.321    0.382
    24129-   14558      492      492       28   17.6     19811.62     3.27    0.291    0.377
    14433-    7813      488      486       28   17.4     11032.61     2.23    0.353    0.486
     7772-    4212      385      381       28   13.6      5552.38     1.33    0.461    0.670
     3913-    1043      539      539       28   19.3      2346.01     0.71    0.735    1.662
      992-   -8807      450      448       34   13.2      -247.62     0.07    0.994    3.419
------------------------------------------------------------------------------------------
  2619665-   -8807     5333     5284      286   18.5    123152.55     6.96    0.163    0.226
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      874      867       28            31.0    315790.25    15.56    0.132    0.180     0.041
1.67-1.28      934      926       28            33.1    148123.95     8.33    0.147    0.169     0.072
1.27-1.12      776      765       28            27.3    120090.79     7.31    0.175    0.242     0.091
1.10-1.02      667      663       28            23.7     86790.86     6.06    0.210    0.278     0.122
1.01-0.93      498      497       28            17.8     61656.62     3.80    0.264    0.353     0.157
0.93-0.88      489      484       28            17.3     39811.28     2.93    0.239    0.326     0.222
0.88-0.84      453      448       29            15.4     49764.94     3.00    0.174    0.201     0.180
0.83-0.78      379      378       28            13.5     28487.35     2.02    0.251    0.360     0.272
0.78-0.76      151      147       28             5.3     28852.88     2.15    0.331    0.345     0.319
0.76-0.71      112      109       33             3.3     28963.69     2.16    0.258    0.302     0.306
------------------------------------------------------------------------------------------------------
 inf-0.71     5333     5284      286            18.5    123152.55     6.96    0.163    0.226     0.085
 inf-0.80     4989     4947      217            22.8    129805.01     7.29    0.161    0.218     0.081
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      867       29       28   96.6     31.0    315790.25    81.16    0.132    0.008
1.67-1.28      926       28       28  100.0     33.1    148123.95    42.03    0.147    0.013
1.27-1.12      765       28       28  100.0     27.3    120090.79    33.78    0.175    0.020
1.10-1.02      663       28       28  100.0     23.7     86790.86    27.02    0.210    0.027
1.01-0.93      497       28       28  100.0     17.8     61656.62    15.18    0.264    0.038
0.93-0.88      484       28       28  100.0     17.3     39811.28    11.30    0.239    0.060
0.88-0.84      448       29       29  100.0     15.4     49764.94    10.65    0.174    0.041
0.83-0.78      378       28       28  100.0     13.5     28487.35     7.63    0.251    0.086
0.78-0.76      147       28       28  100.0      5.3     28852.88     4.95    0.331    0.151
0.76-0.71      109       53       33   62.3      3.3     28963.69     4.28    0.258    0.177
--------------------------------------------------------------------------------------------
 inf-0.71     5284      307      286   93.2     18.5    123152.55    33.10    0.163    0.030
 inf-0.80     4947      218      217   99.5     22.8    129805.01    35.02    0.161    0.021
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095109    0.057491   -0.043849   (  0.000022    0.000021    0.000008 )
      -0.067755   -0.138687   -0.029769   (  0.000025    0.000024    0.000008 )
      -0.141533    0.105091   -0.015289   (  0.000023    0.000022    0.000008 )
   M - matrix:
       0.033668   -0.000009    0.000010   (  0.000008    0.000006    0.000002 )
      -0.000009    0.033584    0.000001   (  0.000006    0.000008    0.000002 )
       0.000010    0.000001    0.003043   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095109    0.057491   -0.043849   (  0.000022    0.000021    0.000008 )
      -0.067755   -0.138687   -0.029769   (  0.000025    0.000024    0.000008 )
      -0.141533    0.105091   -0.015289   (  0.000023    0.000022    0.000008 )
   M - matrix:
       0.033630    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033630    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003043   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8656(5)  3.8705(5) 12.8588(17)       
      90.006(11) 90.059(10) 89.984(10)  
      V = 192.39(4) 
    unit cell:
       3.8681(2)  3.8681(2) 12.8587(15)       
      90.0       90.0       90.0        
      V = 192.39(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
Run 12 Omega scan: (-66.000 - -16.000,50 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
3 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-3316.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-3570.1769 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3292
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      710    1926    2848    3518    3988    5344    7202    9054   10146   10604   10666
Percent      6.7    18.1    26.7    33.0    37.4    50.1    67.5    84.9    95.1    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5332     99.93 (completely separated)
 10- 20            4      0.07
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5336    100.00%
Overall                   0.07% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    398862           533        975932.25          68.76     100.00
    397199-    176921           533        266025.15          34.51     100.00
    176826-    103267           533        135654.39          22.07     100.00
    103230-     59511           533         78824.32          15.20     100.00
     59503-     35379           533         45693.26          10.10     100.00
     35374-     19470           533         26816.89           6.72      94.18
     19464-     10099           533         14471.40           3.90      54.60
     10081-      5093           533          7418.22           2.19      19.51
      5092-      1286           533          3180.86           0.96       2.25
      1281-    -23949           536         -1858.45          -0.32       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          5333        155127.47          16.40      67.02
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           533        472187.04          43.61       86.12
      1.87-      1.60           533        228544.13          26.33       81.24
      1.60-      1.34           533        241528.46          23.30       84.80
      1.34-      1.22           533        106640.75          14.65       72.23
      1.22-      1.10           533        172341.82          19.59       79.36
      1.10-      1.02           533        111842.51          13.53       82.18
      1.02-      0.93           533         71751.31           7.84       55.91
      0.93-      0.87           533         52626.04           6.22       47.84
      0.87-      0.82           533         59293.80           5.41       45.59
      0.82-      0.71           536         35193.89           3.58       35.07
------------------------------------------------------------------------------------
      6.42-      0.71          5333        155127.47          16.40       67.02
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:25:27 2017
Sorting 5333 observations
91 unique observations with >     7.00 F2/sig(F2)
5333 observations in 12 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      72     935
   12       2      47     981
Total number of frames 981
Maximum number of 91 frame scales suggested for reliable scaling
Glued frame scales: 11 frame = 1 scale
5333 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       9      20
    3       0      10      31
    4       0       5      37
    5       0       5      43
    6       0       9      53
    7       0       9      63
    8       0       9      73
    9       0       4      78
   10       0       6      85
   11       0       6      92
   12       0       4      97
Total number of frames 97
Number of detector regions 16
Observations within the detector region: min=169 (region #14), max=501 (region #4), average=333.3
2821 observations >     7.00 F2/sig(F2)
2821 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       9      20
    3       0      10      31
    4       0       5      37
    5       0       5      43
    6       0       9      53
    7       0       9      63
    8       0       9      73
    9       0       4      78
   10       0       6      85
   11       0       6      92
   12       0       4      97
Total number of frames 97
Observations within the detector region: min=89 (region #14), max=263 (region #9), average=176.3
Removing 'redundancy=1' reflections
Average redundancy: 24.9 (Out of 2821 removed 3 = 2818, unique = 113)
2818 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       9      20
    3       0      10      31
    4       0       5      37
    5       0       5      43
    6       0       9      53
    7       0       9      63
    8       0       9      73
    9       0       4      78
   10       0       6      85
   11       0       6      92
   12       0       4      97
Total number of frames 97
Observations within the detector region: min=89 (region #14), max=263 (region #9), average=176.1
113 unique data precomputed (should be 113)
113 unique data with 2818 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 24.9 (Out of 2818 removed 0 = 2818, unique = 113)
113 unique data precomputed (should be 113)
113 unique data with 2818 observations
RMS deviation of equivalent data = 0.51219
Rint = 0.28518
11 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.26125,  wR=   0.48620
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.26910,  wR=   0.46195,  Acormin=0.697,  Acormax=1.341, Acor_av=0.999
 F test:    Probability=0.000, F=     0.941
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.26673,  wR=   0.46030,  Acormin=0.692,  Acormax=1.358, Acor_av=0.998
 F test:    Probability=0.000, F=     0.957
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.24122,  wR=   0.40932,  Acormin=0.440,  Acormax=1.597, Acor_av=0.977
 F test:    Probability=1.000, F=     1.167
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23829,  wR=   0.40484,  Acormin=0.377,  Acormax=1.634, Acor_av=0.976
 F test:    Probability=0.727, F=     1.024
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.23978,  wR=   0.40196,  Acormin=0.352,  Acormax=1.674, Acor_av=0.949
 F test:    Probability=0.584, F=     1.008
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.22487,  wR=   0.36964,  Acormin=0.232,  Acormax=2.154, Acor_av=0.916
 F test:    Probability=1.000, F=     1.145
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.22141,  wR=   0.36518,  Acormin=0.197,  Acormax=2.182, Acor_av=0.914
 F test:    Probability=0.780, F=     1.030
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.22305,  wR=   0.36432,  Acormin=0.187,  Acormax=2.081, Acor_av=0.893
 F test:    Probability=0.626, F=     1.013
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28385,  wR=   0.42105,  Acormin=-0.319,  Acormax=1.680, Acor_av=0.636
 F test:    Probability=0.000, F=     0.623
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.26845,  wR=   0.37135,  Acormin=-0.136,  Acormax=1.811, Acor_av=0.697
 F test:    Probability=0.000, F=     0.697
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.30778,  wR=   0.40125,  Acormin=-0.286,  Acormax=1.634, Acor_av=0.573
 F test:    Probability=0.000, F=     0.530
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.23378,  wR=   0.33731,  Acormin=-0.008,  Acormax=0.160, Acor_av=0.056
 F test:    Probability=0.000, F=     0.916
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.22969,  wR=   0.33306,  Acormin=-0.005,  Acormax=0.161, Acor_av=0.056
 F test:    Probability=0.000, F=     0.945
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.22768,  wR=   0.33215,  Acormin=-0.003,  Acormax=0.160, Acor_av=0.056
 F test:    Probability=0.000, F=     0.956

Final absorption model (ne=6, no=0):
   Rint=   0.22487, Acormin=0.232, Acormax=2.154, Acor_av=0.916

Combined refinement in use
Rint:    0.30549
There are 97 active scales (one needs to be fixed)
Refinement control: frame scale #57 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00377
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 147 pars with 10878 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.51219
Using Levenberg-Marquardt:    0.00010
New wR=   0.23035
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.28518 with corrections    0.18465
Rint for all data:        0.30549 with corrections    0.20431
10 observations identified as outliers and rejected
Cycle 2
wR=   0.20914
Using Levenberg-Marquardt:    0.00001
New wR=   0.19515
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27238 with corrections    0.15982
Rint for all data:        0.30549 with corrections    0.18722
2 observations identified as outliers and rejected
Cycle 3
wR=   0.19306
Using Levenberg-Marquardt:    0.00000
New wR=   0.19041
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27229 with corrections    0.15669
Rint for all data:        0.30549 with corrections    0.18476
1 observations identified as outliers and rejected
Cycle 4
wR=   0.19131
Using Levenberg-Marquardt:    0.00000
New wR=   0.19137
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27257 with corrections    0.15714
Rint for all data:        0.30549 with corrections    0.18498
Final wR=   0.19137
Final frame scales: Min=  0.7813 Max=  1.7492
Final detector scales: Min=  0.8710 Max=  1.0000
Final absorption correction factors: Amin=  0.1544 Amax=  1.5728
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-24755.1973 max=3902689.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=279.8233 max=44487.8281

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/12 frame:2/111
5333 reflections read from tmp file
1125 reflections are rejected (1120 as outliers, 5 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      4      9      4      4     11      9      8      3    152

Initial Chi^2=   2.71947
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.92141
Current error model SIG(F2)^2 = 344.23*I_RAW +  53.12*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98362
Current error model SIG(F2)^2 = 283.94*I_RAW +  90.11*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99641
Current error model SIG(F2)^2 = 269.19*I_RAW + 102.57*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99907
Current error model SIG(F2)^2 = 265.34*I_RAW + 106.31*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99974
Current error model SIG(F2)^2 = 264.27*I_RAW + 107.39*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99993
Current error model SIG(F2)^2 = 263.98*I_RAW + 107.70*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99993
Final error model SIG(F2)^2 = 263.98*I_RAW + 107.70*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3902689-    341840           533        764296.55          27.80     100.00
    341356-    149679           533        222684.17          13.59     100.00
    149675-     86405           533        110548.91           9.84      99.62
     86350-     51259           533         68357.08           6.86      97.19
     51238-     30948           533         40166.20           4.90      92.31
     30863-     18512           533         24154.27           3.74      63.04
     18510-      9653           533         13885.63           2.71      30.21
      9642-      4518           533          6855.10           1.67       3.56
      4517-      1137           533          2811.76           0.99       0.38
      1130-    -24755           536         -2050.57          -0.35       0.00
------------------------------------------------------------------------------------
   3902689-    -24755          5333        125099.34           7.17      58.60
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           533        374279.17          17.99       82.36
      1.87-      1.60           533        191681.68          11.09       75.05
      1.60-      1.34           533        193940.96           9.95       75.61
      1.34-      1.22           533         88764.78           6.45       63.60
      1.22-      1.10           533        137683.70           8.42       73.92
      1.10-      1.02           533         88654.93           6.12       69.23
      1.02-      0.93           533         59169.36           3.77       47.47
      0.93-      0.87           533         44308.50           3.08       40.15
      0.87-      0.82           533         44679.13           2.80       32.65
      0.82-      0.71           536         28375.63           2.03       26.12
------------------------------------------------------------------------------------
      6.42-      0.71          5333        125099.34           7.17       58.60
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           533        374279.17          17.99       82.36
      6.42-      1.60          1066        282980.43          14.54       78.71
      6.42-      1.34          1599        253300.60          13.01       77.67
      6.42-      1.22          2132        212166.65          11.37       74.16
      6.42-      1.10          2665        197270.06          10.78       74.11
      6.42-      1.02          3198        179167.54          10.01       73.30
      6.42-      0.93          3731        162024.94           9.12       69.61
      6.42-      0.87          4264        147310.38           8.36       65.92
      6.42-      0.82          4797        135906.91           7.74       62.23
      6.42-      0.71          5333        125099.34           7.17       58.60
------------------------------------------------------------------------------------
      6.42-      0.71          5333        125099.34           7.17       58.60
 
Scale applied to data: s=0.256 (maximum obs:3902689.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.185; Rsigma      0.083:  data 5333  -> merged 209
With outlier rejection...
Rint      0.170; Rsigma      0.084:  data 5303  -> merged 209
Rejected total: 30, method kkm 10, method Blessing 20

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.859), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713841, 6.429365


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.87 -    2.14       15       16    27.80    93.75      417
   2.08 -    1.60       16       16    44.25   100.00      708
   1.55 -    1.29       16       16    39.56   100.00      633
   1.29 -    1.18       16       16    37.88   100.00      606
   1.17 -    1.07       16       16    31.31   100.00      501
   1.06 -    0.97       16       16    33.13   100.00      530
   0.97 -    0.93       16       16    25.69   100.00      411
   0.93 -    0.88       16       16    22.44   100.00      359
   0.88 -    0.85       16       16    24.31   100.00      389
   0.84 -    0.80       19       19    21.53   100.00      409
 ---------------------------------------------------------------
  12.87 -    0.80      162      163    30.64    99.39     4963
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:25:26 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.865631   3.870499  12.858760  90.0057  90.0592  89.9843 

    5284 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    6.96


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2638   2651   2613   2642   3951   3522   3546   5284


N (int>3sigma) =      0   1516   1552   1646   1355   2357   2035   2044   3066


Mean intensity =    0.0   38.5   38.1   26.2   17.0   34.3   37.9   37.8   37.3


Mean int/sigma =    0.0    7.2    7.2    6.4    4.6    6.9    7.0    6.9    7.0

Lattice type: P chosen          Volume:       192.39

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.870   12.859   89.99   89.94   89.98 

Niggli form:     a.a =    14.943      b.b =    14.981      c.c =   165.348
                 b.c =     0.005      a.c =     0.051      a.b =     0.004 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.064    TETRAGONAL P-lattice R(int) = 0.164 [  4998] Vol =    192.4
Cell:    3.866   3.870  12.859   89.99   89.94   89.98    Volume:       192.39
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.064  ORTHORHOMBIC C-lattice R(int) = 0.163 [  4953] Vol =    384.8
Cell:    5.471   5.470  12.859   90.04   89.95   89.93    Volume:       384.78
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.052  ORTHORHOMBIC P-lattice R(int) = 0.161 [  4934] Vol =    192.4
Cell:    3.866   3.870  12.859   89.99   89.94   89.98    Volume:       192.39
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.060    MONOCLINIC C-lattice R(int) = 0.162 [  4720] Vol =    192.4
Cell:    5.471   5.470  12.859   90.04   90.05   90.07    Volume:       384.78
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.060    MONOCLINIC C-lattice R(int) = 0.162 [  4720] Vol =    192.4
Cell:    5.471   5.470  12.859   89.96   90.05   89.93    Volume:       384.78
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.006    MONOCLINIC P-lattice R(int) = 0.160 [  4706] Vol =    192.4
Cell:    3.866   3.870  12.859   90.01   90.06   89.98    Volume:       192.39
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.052    MONOCLINIC P-lattice R(int) = 0.159 [  4748] Vol =    192.4
Cell:    3.866  12.859   3.870   89.99   90.02   90.06    Volume:       192.39
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.052    MONOCLINIC P-lattice R(int) = 0.160 [  4701] Vol =    192.4
Cell:    3.870   3.866  12.859   90.06   90.01   89.98    Volume:       192.39
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.157 [  4309] Vol =    192.4
Cell:    3.866   3.870  12.859   89.99   89.94   89.98    Volume:       192.39
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2638   2651   2613   2642   3951   3546   3522   5284


N (int>3sigma) =      0   1516   1552   1646   1355   2357   2044   2035   3066


Mean intensity =    0.0   38.5   38.1   26.2   17.0   34.3   37.8   37.9   37.3


Mean int/sigma =    0.0    7.2    7.2    6.4    4.6    6.9    6.9    7.0    7.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.033 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        68   107   134    38   891   837   842   569
 N I>3s   41    66     0     0   635   521   492   328
 <I>    69.1  67.6   0.1  -0.2  34.7  43.1  21.9  33.1
 <I/s>   9.0   9.5   0.2   0.1   8.4   8.5   5.4   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.163     4875
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.163     4948

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.865631   3.870499  12.858760  89.9943  89.9408  89.9843
ZERR    1.00   0.000491   0.000511   0.001701   0.0107   0.0105   0.0105
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2639608-  234765      768      746       26   28.7    611286.81    23.97    0.141    0.184
   222232-   92456      752      747       26   28.7    139896.88    10.49    0.186    0.256
    92069-   46730      732      731       26   28.1     70890.56     7.00    0.238    0.314
    45113-   25055      745      745       26   28.7     34051.90     4.33    0.289    0.351
    23594-   11997      691      691       26   26.6     17660.31     3.12    0.304    0.405
    11602-    5229      512      511       26   19.7      8160.42     1.63    0.425    0.615
     4559-    1423      642      641       26   24.7      2945.22     0.87    0.671    1.293
     1206-   -9741      491      491       27   18.2      -210.86     0.09    0.999    3.115
------------------------------------------------------------------------------------------
  2639608-   -9741     5333     5303      209   25.4    123679.09     7.10    0.170    0.225
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      874      865       26            33.3    312539.93    15.89    0.131    0.172     0.040
1.67-1.26     1056     1052       26            40.5    138323.63     8.13    0.154    0.172     0.073
1.26-1.07      899      892       26            34.3    115849.39     7.18    0.199    0.271     0.093
1.07-0.94      790      789       26            30.3     85419.28     5.41    0.238    0.338     0.125
0.94-0.88      632      630       26            24.2     49299.64     3.35    0.248    0.312     0.193
0.87-0.81      613      610       26            23.5     42660.61     2.75    0.205    0.241     0.202
0.81-0.76      332      331       26            12.7     22631.36     1.69    0.372    0.508     0.327
0.76-0.71      137      134       27             5.0     35078.37     2.53    0.249    0.293     0.284
------------------------------------------------------------------------------------------------------
 inf-0.71     5333     5303      209            25.4    123679.09     7.10    0.170    0.225     0.084
 inf-0.80     4989     4963      162            30.6    130373.10     7.45    0.168    0.217     0.080
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      865       27       26   96.3     33.3    312539.93    85.36    0.131    0.008
1.67-1.26     1052       26       26  100.0     40.5    138323.63    49.80    0.154    0.013
1.26-1.07      892       26       26  100.0     34.3    115849.39    39.84    0.199    0.019
1.07-0.94      789       26       26  100.0     30.3     85419.28    29.24    0.238    0.026
0.94-0.88      630       26       26  100.0     24.2     49299.64    16.00    0.248    0.044
0.87-0.81      610       26       26  100.0     23.5     42660.61    12.35    0.205    0.041
0.81-0.76      331       26       26  100.0     12.7     22631.36     6.60    0.372    0.121
0.76-0.71      134       38       27   71.1      5.0     35078.37     6.44    0.249    0.146
--------------------------------------------------------------------------------------------
 inf-0.71     5303      221      209   94.6     25.4    123679.09    38.75    0.170    0.023
 inf-0.80     4963      163      162   99.4     30.6    130373.10    40.96    0.168    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:27:11 2017)
ID: 2156; threads 26; handles 891; mem 411460.00 (811488.00)kB; time: 2d 22h 51m 54s

MEMORY INFO: Memory PF:978.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:403.7,peak PF: 507.8, WS: 225.5, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:27:11 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000021    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000024    0.000008 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000022    0.000008 )
      3.86872 (    0.00049 )     3.86925 (    0.00051 )    12.88557 (    0.00170 )
     89.93104 (    0.01074 )    89.70881 (    0.01049 )    89.99474 (    0.01051 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
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DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
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DELETE INFO: Deleting eqv file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.eqv)
DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:27:12 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000021    0.000008 )
      -0.061217   -0.141574   -0.029603   (  0.000025    0.000024    0.000008 )
      -0.144765    0.099426   -0.015623   (  0.000023    0.000022    0.000008 )
   M - matrix:
       0.033668   -0.000009    0.000010   (  0.000008    0.000006    0.000002 )
      -0.000009    0.033584    0.000001   (  0.000006    0.000008    0.000002 )
       0.000010    0.000001    0.003043   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(17)       
      89.931(11) 89.709(10) 89.995(11)  
      V = 192.88(4) 
    unit cell:
       3.8681(2)  3.8681(2) 12.8587(15)       
      90.0       90.0       90.0        
      V = 192.39(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.069)   |    0.730 ( 0.064)   |    3.387 ( 1.198)   |
  2.51- 1.91  |         8    |    0.973 ( 0.163)   |    0.718 ( 0.064)   |    2.729 ( 0.488)   |
  1.91- 1.71  |         8    |    1.017 ( 0.219)   |    0.662 ( 0.127)   |    3.325 ( 0.650)   |
  1.71- 1.67  |         8    |    0.982 ( 0.300)   |    0.651 ( 0.151)   |    2.287 ( 1.240)   |
  1.60- 1.43  |         8    |    1.234 ( 0.298)   |    0.695 ( 0.085)   |    3.579 ( 1.442)   |
  1.43- 1.33  |         8    |    1.253 ( 0.404)   |    0.667 ( 0.130)   |    4.162 ( 1.288)   |
  1.33- 1.20  |         8    |    1.955 ( 0.576)   |    0.764 ( 0.121)   |    3.310 ( 0.468)   |
  1.20- 1.14  |         8    |    1.877 ( 0.529)   |    0.752 ( 0.197)   |    3.499 ( 1.499)   |
  1.14- 1.04  |         8    |    1.555 ( 0.457)   |    0.590 ( 0.069)   |    2.961 ( 1.664)   |
  1.04- 0.80  |        12    |    1.742 ( 0.814)   |    0.610 ( 0.122)   |    2.800 ( 1.099)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        84    |    1.366 ( 0.600)   |    0.680 ( 0.132)   |    3.185 ( 1.272)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 2.52  |         7    |    1.543 ( 0.489)   |    0.792 ( 0.074)   |    1.955 ( 1.115)   |
  2.52- 2.30  |         7    |    1.894 ( 0.565)   |    0.756 ( 0.075)   |    2.909 ( 0.439)   |
  2.30- 1.94  |         7    |    1.985 ( 0.433)   |    0.773 ( 0.093)   |    2.859 ( 0.891)   |
  1.88- 1.69  |         7    |    2.415 ( 0.481)   |    0.802 ( 0.052)   |    2.780 ( 1.084)   |
  1.68- 1.60  |         7    |    2.268 ( 0.681)   |    0.753 ( 0.151)   |    2.892 ( 0.705)   |
  1.60- 1.44  |         7    |    2.268 ( 0.523)   |    0.707 ( 0.147)   |    2.740 ( 1.337)   |
  1.43- 1.34  |         7    |    1.957 ( 0.603)   |    0.629 ( 0.124)   |    1.895 ( 0.971)   |
  1.26- 1.14  |         7    |    2.077 ( 0.508)   |    0.720 ( 0.114)   |    2.133 ( 0.631)   |
  1.14- 1.10  |         7    |    2.157 ( 0.702)   |    0.759 ( 0.070)   |    1.653 ( 0.981)   |
  1.06- 0.91  |         8    |    1.894 ( 0.375)   |    0.722 ( 0.101)   |    1.975 ( 1.127)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 0.91  |        71    |    2.044 ( 0.592)   |    0.741 ( 0.115)   |    2.374 ( 1.074)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 11 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_11"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.22- 2.73  |        10    |    1.725 ( 0.347)   |    0.727 ( 0.091)   |    2.826 ( 1.090)   |
  2.73- 2.13  |        10    |    2.080 ( 0.331)   |    0.744 ( 0.077)   |    2.528 ( 1.134)   |
  2.08- 1.85  |        10    |    2.305 ( 0.379)   |    0.795 ( 0.069)   |    2.622 ( 0.956)   |
  1.83- 1.66  |        10    |    2.977 ( 0.661)   |    0.768 ( 0.107)   |    2.493 ( 1.046)   |
  1.66- 1.48  |        10    |    2.392 ( 0.392)   |    0.725 ( 0.055)   |    2.677 ( 0.925)   |
  1.48- 1.34  |        10    |    2.992 ( 0.501)   |    0.793 ( 0.135)   |    2.662 ( 0.965)   |
  1.34- 1.23  |        10    |    2.805 ( 0.907)   |    0.744 ( 0.147)   |    2.364 ( 1.205)   |
  1.21- 1.17  |        10    |    2.933 ( 0.937)   |    0.710 ( 0.098)   |    1.770 ( 1.136)   |
  1.15- 1.07  |        10    |    2.996 ( 0.929)   |    0.760 ( 0.126)   |    2.312 ( 1.075)   |
  1.06- 0.80  |         7    |    2.748 ( 0.504)   |    0.727 ( 0.125)   |    2.214 ( 1.100)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.22- 0.80  |        97    |    2.590 ( 0.770)   |    0.750 ( 0.110)   |    2.454 ( 1.104)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 12 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_51.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.rpb
PROFFITPEAK info: 377 peaks in the peak location table
UB fit with 127 obs out of 145 (total:145,skipped:0) (87.59%)
   UB - matrix:
       0.095916    0.057151   -0.043548   (  0.000215    0.000136    0.000048 )
      -0.067045   -0.138697   -0.029644   (  0.000178    0.000113    0.000040 )
      -0.140484    0.104915   -0.015730   (  0.000231    0.000147    0.000051 )
   M - matrix:
       0.033431    0.000042    0.000020   (  0.000081    0.000045    0.000014 )
       0.000042    0.033510   -0.000028   (  0.000045    0.000047    0.000011 )
       0.000020   -0.000028    0.003023   (  0.000014    0.000011    0.000005 )
    unit cell:
       3.879(4)  3.875(3) 12.901(12)       
      89.84(7)  90.12(8)  90.07(8)   
      V = 193.9(3) 
UB fit with 127 obs out of 145 (total:145,skipped:0) (87.59%)
   UB - matrix:
       0.095916    0.057151   -0.043548   (  0.000215    0.000136    0.000048 )
      -0.067045   -0.138697   -0.029644   (  0.000178    0.000113    0.000040 )
      -0.140484    0.104915   -0.015730   (  0.000231    0.000147    0.000051 )
   M - matrix:
       0.033431    0.000042    0.000020   (  0.000081    0.000045    0.000014 )
       0.000042    0.033510   -0.000028   (  0.000045    0.000047    0.000011 )
       0.000020   -0.000028    0.003023   (  0.000014    0.000011    0.000005 )
    unit cell:
       3.879(4)  3.875(3) 12.901(12)       
      89.84(7)  90.12(8)  90.07(8)   
      V = 193.9(3) 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
   UB - matrix:
       0.095973    0.057123   -0.043595   (  0.000218    0.000124    0.000048 )
      -0.067052   -0.138629   -0.029664   (  0.000179    0.000101    0.000040 )
      -0.140440    0.104975   -0.015723   (  0.000225    0.000127    0.000050 )
   M - matrix:
       0.033430    0.000035    0.000013   (  0.000080    0.000043    0.000014 )
       0.000035    0.033501   -0.000029   (  0.000043    0.000041    0.000010 )
       0.000013   -0.000029    0.003028   (  0.000014    0.000010    0.000005 )
UB fit with 134 obs out of 145 (total:145,skipped:0) (92.41%)
    unit cell:
       3.879(4)  3.875(3) 12.891(11)       
      89.84(7)  90.08(7)  90.06(7)   
      V = 193.8(3) 
UB fit with 134 obs out of 145 (total:145,skipped:0) (92.41%)
   UB - matrix:
       0.095973    0.057123   -0.043595   (  0.000218    0.000124    0.000048 )
      -0.067052   -0.138629   -0.029664   (  0.000179    0.000101    0.000040 )
      -0.140440    0.104975   -0.015723   (  0.000225    0.000127    0.000050 )
   M - matrix:
       0.033430    0.000035    0.000013   (  0.000080    0.000043    0.000014 )
       0.000035    0.033501   -0.000029   (  0.000043    0.000041    0.000010 )
       0.000013   -0.000029    0.003028   (  0.000014    0.000010    0.000005 )
    unit cell:
       3.879(4)  3.875(3) 12.891(11)       
      89.84(7)  90.08(7)  90.06(7)   
      V = 193.8(3) 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
OTKP changes: 61 1 1 1 
   UB - matrix:
       0.095973    0.057123   -0.043595   (  0.000218    0.000124    0.000048 )
      -0.067052   -0.138629   -0.029664   (  0.000179    0.000101    0.000040 )
      -0.140440    0.104975   -0.015723   (  0.000225    0.000127    0.000050 )
   M - matrix:
       0.033430    0.000035    0.000013   (  0.000080    0.000043    0.000014 )
       0.000035    0.033501   -0.000029   (  0.000043    0.000041    0.000010 )
       0.000013   -0.000029    0.003028   (  0.000014    0.000010    0.000005 )
UB fit with 134 obs out of 145 (total:145,skipped:0) (92.41%)
    unit cell:
       3.879(4)  3.875(3) 12.891(11)       
      89.84(7)  90.08(7)  90.06(7)   
      V = 193.8(3) 
145 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_12"
Run 12 Omega scan: (-66.000 - 9.000,75 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 537 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095973    0.057123   -0.043595   (  0.000218    0.000124    0.000048 )
      -0.067052   -0.138629   -0.029664   (  0.000179    0.000101    0.000040 )
      -0.140440    0.104975   -0.015723   (  0.000225    0.000127    0.000050 )
   M - matrix:
       0.033430    0.000035    0.000013   (  0.000080    0.000043    0.000014 )
       0.000035    0.033501   -0.000029   (  0.000043    0.000041    0.000010 )
       0.000013   -0.000029    0.003028   (  0.000014    0.000010    0.000005 )
UB fit with 134 obs out of 145 (total:145,skipped:0) (92.41%)
    unit cell:
       3.879(4)  3.875(3) 12.891(11)       
      89.84(7)  90.08(7)  90.06(7)   
      V = 193.8(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095973    0.057123   -0.043595   (  0.000218    0.000124    0.000048 )
      -0.067052   -0.138629   -0.029664   (  0.000179    0.000101    0.000040 )
      -0.140440    0.104975   -0.015723   (  0.000225    0.000127    0.000050 )
   M - matrix:
       0.033430    0.000035    0.000013   (  0.000080    0.000043    0.000014 )
       0.000035    0.033501   -0.000029   (  0.000043    0.000041    0.000010 )
       0.000013   -0.000029    0.003028   (  0.000014    0.000010    0.000005 )
UB fit with 134 obs out of 145 (total:145,skipped:0) (92.41%)
    unit cell:
       3.879(4)  3.875(3) 12.891(11)       
      89.84(7)  90.08(7)  90.06(7)   
      V = 193.8(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.rpb
46 of 186 peaks identified as outliers and rejected
140 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
140 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12.tabbin file
140 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.28- 2.47  |        14    |    0.988 ( 0.149)   |    0.729 ( 0.061)   |    3.405 ( 1.053)   |
  2.47- 1.92  |        14    |    1.234 ( 0.242)   |    0.755 ( 0.077)   |    3.299 ( 0.867)   |
  1.87- 1.71  |        14    |    1.383 ( 0.258)   |    0.759 ( 0.138)   |    3.006 ( 1.117)   |
  1.71- 1.61  |        14    |    1.338 ( 0.279)   |    0.748 ( 0.130)   |    3.129 ( 0.820)   |
  1.60- 1.48  |        14    |    1.462 ( 0.305)   |    0.716 ( 0.126)   |    2.959 ( 0.940)   |
  1.48- 1.34  |        14    |    1.410 ( 0.273)   |    0.730 ( 0.190)   |    3.001 ( 0.868)   |
  1.34- 1.22  |        14    |    1.554 ( 0.337)   |    0.721 ( 0.143)   |    2.681 ( 1.029)   |
  1.22- 1.07  |        14    |    1.552 ( 0.337)   |    0.729 ( 0.168)   |    2.445 ( 0.939)   |
  1.06- 0.99  |        14    |    1.779 ( 0.161)   |    0.753 ( 0.154)   |    2.881 ( 0.815)   |
  0.99- 0.79  |        14    |    1.845 ( 0.270)   |    0.801 ( 0.144)   |    2.886 ( 0.940)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.28- 0.79  |       140    |    1.455 ( 0.358)   |    0.744 ( 0.140)   |    2.969 ( 0.980)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
   UB - matrix:
       0.095407    0.056963   -0.043697   (  0.000068    0.000052    0.000012 )
      -0.067363   -0.138943   -0.029724   (  0.000057    0.000043    0.000010 )
      -0.140430    0.105035   -0.015625   (  0.000071    0.000054    0.000013 )
   M - matrix:
       0.033361    0.000044    0.000028   (  0.000025    0.000015    0.000004 )
       0.000044    0.033582   -0.000000   (  0.000015    0.000018    0.000003 )
       0.000028   -0.000000    0.003037   (  0.000004    0.000003    0.000001 )
    unit cell:
       3.8834(12)  3.8706(11) 12.871(3)       
      90.00(2)    90.16(2)    90.08(2)  
      V = 193.46(10) 
OTKP changes: 140 1 1 1 
OTKP changes: 140 1 1 1 
   No constraint
   UB - matrix:
       0.095176    0.056916   -0.043595   (  0.000066    0.000050    0.000012 )
      -0.067159   -0.138671   -0.029671   (  0.000059    0.000045    0.000011 )
      -0.140032    0.104745   -0.015627   (  0.000067    0.000051    0.000012 )
   M - matrix:
       0.033178    0.000063    0.000032   (  0.000024    0.000015    0.000004 )
       0.000063    0.033441   -0.000004   (  0.000015    0.000017    0.000003 )
       0.000032   -0.000004    0.003025   (  0.000004    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095176    0.056916   -0.043595   (  0.000066    0.000050    0.000012 )
      -0.067159   -0.138671   -0.029671   (  0.000059    0.000045    0.000011 )
      -0.140032    0.104745   -0.015627   (  0.000067    0.000051    0.000012 )
   M - matrix:
       0.033422    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033422    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000001 )
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
    unit cell:
       3.8941(12)  3.8788(11) 12.896(3)       
      89.98(2)    90.18(2)    90.11(2)  
      V = 194.79(10) 
    unit cell:
       3.8848(5)  3.8848(5) 12.9066(14)       
      90.0       90.0       90.0        
      V = 194.79(4) 

*** 3D peak analysis started - run 12 (2nd cycle) ***
Run 12 Omega scan: (-66.000 - 9.000,75 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 540 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095176    0.056916   -0.043595   (  0.000066    0.000050    0.000012 )
      -0.067159   -0.138671   -0.029671   (  0.000059    0.000045    0.000011 )
      -0.140032    0.104745   -0.015627   (  0.000067    0.000051    0.000012 )
   M - matrix:
       0.033178    0.000063    0.000032   (  0.000024    0.000015    0.000004 )
       0.000063    0.033441   -0.000004   (  0.000015    0.000017    0.000003 )
       0.000032   -0.000004    0.003025   (  0.000004    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095176    0.056916   -0.043595   (  0.000066    0.000050    0.000012 )
      -0.067159   -0.138671   -0.029671   (  0.000059    0.000045    0.000011 )
      -0.140032    0.104745   -0.015627   (  0.000067    0.000051    0.000012 )
   M - matrix:
       0.033422    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033422    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000001 )
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
    unit cell:
       3.8941(12)  3.8788(11) 12.896(3)       
      89.98(2)    90.18(2)    90.11(2)  
      V = 194.79(10) 
    unit cell:
       3.8848(5)  3.8848(5) 12.9066(14)       
      90.0       90.0       90.0        
      V = 194.79(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095176    0.056916   -0.043595   (  0.000066    0.000050    0.000012 )
      -0.067159   -0.138671   -0.029671   (  0.000059    0.000045    0.000011 )
      -0.140032    0.104745   -0.015627   (  0.000067    0.000051    0.000012 )
   M - matrix:
       0.033178    0.000063    0.000032   (  0.000024    0.000015    0.000004 )
       0.000063    0.033441   -0.000004   (  0.000015    0.000017    0.000003 )
       0.000032   -0.000004    0.003025   (  0.000004    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095176    0.056916   -0.043595   (  0.000066    0.000050    0.000012 )
      -0.067159   -0.138671   -0.029671   (  0.000059    0.000045    0.000011 )
      -0.140032    0.104745   -0.015627   (  0.000067    0.000051    0.000012 )
   M - matrix:
       0.033422    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033422    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000001 )
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
    unit cell:
       3.8941(12)  3.8788(11) 12.896(3)       
      89.98(2)    90.18(2)    90.11(2)  
      V = 194.79(10) 
    unit cell:
       3.8848(5)  3.8848(5) 12.9066(14)       
      90.0       90.0       90.0        
      V = 194.79(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.rpb
59 of 190 peaks identified as outliers and rejected
131 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
131 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12.tabbin file
131 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.52  |        13    |    0.957 ( 0.148)   |    0.723 ( 0.070)   |    3.361 ( 0.923)   |
  2.48- 1.88  |        13    |    1.247 ( 0.257)   |    0.736 ( 0.070)   |    3.389 ( 0.960)   |
  1.88- 1.72  |        13    |    1.313 ( 0.276)   |    0.750 ( 0.142)   |    2.628 ( 1.015)   |
  1.69- 1.61  |        13    |    1.363 ( 0.285)   |    0.742 ( 0.142)   |    3.352 ( 0.776)   |
  1.61- 1.48  |        13    |    1.459 ( 0.299)   |    0.740 ( 0.163)   |    3.116 ( 1.062)   |
  1.44- 1.35  |        13    |    1.380 ( 0.348)   |    0.654 ( 0.164)   |    2.717 ( 1.003)   |
  1.35- 1.24  |        13    |    1.505 ( 0.265)   |    0.740 ( 0.144)   |    2.716 ( 1.030)   |
  1.24- 1.10  |        13    |    1.593 ( 0.312)   |    0.733 ( 0.156)   |    2.740 ( 0.641)   |
  1.10- 1.03  |        13    |    1.592 ( 0.287)   |    0.674 ( 0.122)   |    2.349 ( 0.842)   |
  1.03- 0.79  |        14    |    1.814 ( 0.241)   |    0.785 ( 0.128)   |    2.878 ( 0.620)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.79  |       131    |    1.425 ( 0.354)   |    0.728 ( 0.139)   |    2.924 ( 0.961)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.4  |       168    |    1.463 ( 0.548)   |    0.816 ( 0.091)   |    3.288 ( 0.998)   |
 12.5-17.7  |       168    |    1.642 ( 0.682)   |    0.822 ( 0.093)   |    3.159 ( 1.072)   |
 17.8-22.3  |       168    |    1.651 ( 0.776)   |    0.797 ( 0.117)   |    3.059 ( 1.019)   |
 22.4-25.4  |       168    |    1.672 ( 0.733)   |    0.751 ( 0.112)   |    2.949 ( 1.038)   |
 25.4-28.2  |       168    |    1.636 ( 0.662)   |    0.724 ( 0.102)   |    2.912 ( 1.058)   |
 28.2-31.5  |       168    |    1.711 ( 0.629)   |    0.701 ( 0.108)   |    2.835 ( 1.038)   |
 31.6-34.4  |       168    |    1.561 ( 0.702)   |    0.673 ( 0.118)   |    2.912 ( 1.057)   |
 34.4-37.4  |       168    |    1.651 ( 0.674)   |    0.660 ( 0.120)   |    2.800 ( 1.136)   |
 37.4-41.5  |       168    |    1.726 ( 0.703)   |    0.636 ( 0.121)   |    2.740 ( 1.167)   |
 41.5-49.7  |       171    |    1.604 ( 0.680)   |    0.588 ( 0.110)   |    2.532 ( 1.023)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1683    |    1.632 ( 0.685)   |    0.717 ( 0.133)   |    2.918 ( 1.081)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0020 b=0.93
 e2 dimension: a=-0.0110 b=1.35
 e3 dimension: a=-0.0048 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3824 lp-corr:      4165
Maximum peak integral for reflections I/sig<=    100 - raw:    454603 lp-corr:    170959
Maximum peak integral for reflections I/sig<=  10000 - raw:    908775 lp-corr:    370183
PROFFITPEAK - Finished at Mon May 08 21:27:27 2017
PROFFITMAIN - Started at Mon May 08 21:27:27 2017
OTKP changes: 1663 2 9 8 
OTKP changes: 1663 2 9 8 
OTKP changes: 1663 2 9 8 
   No constraint
   UB - matrix:
       0.095077    0.057459   -0.043827   (  0.000021    0.000021    0.000007 )
      -0.067685   -0.138570   -0.029754   (  0.000023    0.000022    0.000008 )
      -0.141437    0.105083   -0.015287   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033625   -0.000021    0.000009   (  0.000008    0.000006    0.000002 )
      -0.000021    0.033546   -0.000002   (  0.000006    0.000008    0.000002 )
       0.000009   -0.000002    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095077    0.057459   -0.043827   (  0.000021    0.000021    0.000007 )
      -0.067685   -0.138570   -0.029754   (  0.000023    0.000022    0.000008 )
      -0.141437    0.105083   -0.015287   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033587    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033587    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000000 )
UB fit with 1666 obs out of 1683 (total:1683,skipped:0) (98.99%)
    unit cell:
       3.8681(5)  3.8727(5) 12.8649(16)       
      89.990(10) 90.052(10) 89.965(10)  
      V = 192.71(4) 
    unit cell:
       3.87054(13)  3.87054(13) 12.8639(9)       
      90.0         90.0         90.0       
      V = 192.715(17) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed
Run 11 has been already processed

*** 3D integration started - run 12 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
UB fit with 131 obs out of 131 (total:131,skipped:0) (100.00%)
   UB - matrix:
       0.095359    0.056972   -0.043717   (  0.000073    0.000053    0.000012 )
      -0.067331   -0.139019   -0.029753   (  0.000062    0.000045    0.000010 )
      -0.140485    0.105093   -0.015582   (  0.000078    0.000056    0.000013 )
   M - matrix:
       0.033363    0.000029    0.000024   (  0.000027    0.000016    0.000005 )
       0.000029    0.033617    0.000008   (  0.000016    0.000018    0.000004 )
       0.000024    0.000008    0.003039   (  0.000005    0.000004    0.000001 )
    unit cell:
       3.8833(13)  3.8686(11) 12.866(4)       
      90.05(2)    90.13(2)    90.05(2)  
      V = 193.29(10) 
OTKP changes: 131 1 1 1 
OTKP changes: 131 1 1 1 
   No constraint
   UB - matrix:
       0.095236    0.056904   -0.043658   (  0.000074    0.000053    0.000012 )
      -0.067240   -0.138735   -0.029695   (  0.000061    0.000044    0.000010 )
      -0.140106    0.104779   -0.015593   (  0.000072    0.000052    0.000012 )
   M - matrix:
       0.033221    0.000068    0.000024   (  0.000026    0.000015    0.000004 )
       0.000068    0.033464    0.000002   (  0.000015    0.000018    0.000003 )
       0.000024    0.000002    0.003031   (  0.000004    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095236    0.056904   -0.043658   (  0.000074    0.000053    0.000012 )
      -0.067240   -0.138735   -0.029695   (  0.000061    0.000044    0.000010 )
      -0.140106    0.104779   -0.015593   (  0.000072    0.000052    0.000012 )
   M - matrix:
       0.033441    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033441    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 131 obs out of 131 (total:131,skipped:0) (100.00%)
    unit cell:
       3.8916(13)  3.8774(11) 12.884(4)       
      90.01(2)    90.13(2)    90.12(2)  
      V = 194.40(10) 
    unit cell:
       3.8832(5)  3.8832(5) 12.8924(14)       
      90.0       90.0       90.0        
      V = 194.40(4) 
Run 12 Omega scan: (-66.000 - 9.000,75 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 596 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.095236    0.056904   -0.043658   (  0.000074    0.000053    0.000012 )
      -0.067240   -0.138735   -0.029695   (  0.000061    0.000044    0.000010 )
      -0.140106    0.104779   -0.015593   (  0.000072    0.000052    0.000012 )
   M - matrix:
       0.033221    0.000068    0.000024   (  0.000026    0.000015    0.000004 )
       0.000068    0.033464    0.000002   (  0.000015    0.000018    0.000003 )
       0.000024    0.000002    0.003031   (  0.000004    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095236    0.056904   -0.043658   (  0.000074    0.000053    0.000012 )
      -0.067240   -0.138735   -0.029695   (  0.000061    0.000044    0.000010 )
      -0.140106    0.104779   -0.015593   (  0.000072    0.000052    0.000012 )
   M - matrix:
       0.033441    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033441    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 131 obs out of 131 (total:131,skipped:0) (100.00%)
    unit cell:
       3.8916(13)  3.8774(11) 12.884(4)       
      90.01(2)    90.13(2)    90.12(2)  
      V = 194.40(10) 
    unit cell:
       3.8832(5)  3.8832(5) 12.8924(14)       
      90.0       90.0       90.0        
      V = 194.40(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.095236    0.056904   -0.043658   (  0.000074    0.000053    0.000012 )
      -0.067240   -0.138735   -0.029695   (  0.000061    0.000044    0.000010 )
      -0.140106    0.104779   -0.015593   (  0.000072    0.000052    0.000012 )
   M - matrix:
       0.033221    0.000068    0.000024   (  0.000026    0.000015    0.000004 )
       0.000068    0.033464    0.000002   (  0.000015    0.000018    0.000003 )
       0.000024    0.000002    0.003031   (  0.000004    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.095236    0.056904   -0.043658   (  0.000074    0.000053    0.000012 )
      -0.067240   -0.138735   -0.029695   (  0.000061    0.000044    0.000010 )
      -0.140106    0.104779   -0.015593   (  0.000072    0.000052    0.000012 )
   M - matrix:
       0.033441    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033441    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 131 obs out of 131 (total:131,skipped:0) (100.00%)
    unit cell:
       3.8916(13)  3.8774(11) 12.884(4)       
      90.01(2)    90.13(2)    90.12(2)  
      V = 194.40(10) 
    unit cell:
       3.8832(5)  3.8832(5) 12.8924(14)       
      90.0       90.0       90.0        
      V = 194.40(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 12) *******
   No constraint
   UB - matrix:
       0.182313    0.000344    0.000108   (  0.000063    0.000045    0.000011 )
       0.000032    0.182925    0.000003   (  0.000055    0.000040    0.000009 )
       0.000001    0.000016    0.055056   (  0.000083    0.000060    0.000014 )
   M - matrix:
       0.033238    0.000068    0.000020   (  0.000023    0.000013    0.000005 )
       0.000068    0.033462    0.000001   (  0.000013    0.000015    0.000004 )
       0.000020    0.000001    0.003031   (  0.000005    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.182313    0.000344    0.000108   (  0.000063    0.000045    0.000011 )
       0.000032    0.182925    0.000003   (  0.000055    0.000040    0.000009 )
       0.000001    0.000016    0.055056   (  0.000083    0.000060    0.000014 )
   M - matrix:
       0.033441    0.000000    0.000000   (  0.000008    0.000000    0.000000 )
       0.000000    0.033441    0.000000   (  0.000000    0.000008    0.000000 )
       0.000000    0.000000    0.003034   (  0.000000    0.000000    0.000001 )
UB fit with 131 obs out of 131 (total:131,skipped:0) (100.00%)
    unit cell:
       3.8906(13)  3.8775(8) 12.883(3)       
      90.01(2)    90.11(3)   90.12(2)  
      V = 194.36(9) 
    unit cell:
       3.8829(5)  3.8829(5) 12.8912(14)       
      90.0       90.0       90.0        
      V = 194.36(4) 
*** End best per run unit cell (run 12) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=75, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095112    0.057486   -0.043840   (  0.000022    0.000021    0.000007 )
      -0.067739   -0.138672   -0.029759   (  0.000024    0.000024    0.000008 )
      -0.141516    0.105097   -0.015284   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033662   -0.000012    0.000009   (  0.000008    0.000006    0.000002 )
      -0.000012    0.033580    0.000000   (  0.000006    0.000008    0.000002 )
       0.000009    0.000000    0.003041   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095112    0.057486   -0.043840   (  0.000022    0.000021    0.000007 )
      -0.067739   -0.138672   -0.029759   (  0.000024    0.000024    0.000008 )
      -0.141516    0.105097   -0.015284   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033629    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033629    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000001 )
UB fit with 1666 obs out of 1683 (total:1683,skipped:0) (98.99%)
    unit cell:
       3.8660(5)  3.8707(5) 12.8621(17)       
      90.002(11) 90.051(10) 89.980(10)  
      V = 192.47(4) 
    unit cell:
       3.8682(2)  3.8682(2) 12.8633(15)       
      90.0       90.0       90.0        
      V = 192.47(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.rrpprof
5482 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:27:32 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
Run 12 Omega scan: (-66.000 - 9.000,75 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
3 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-3316.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-3570.1769 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3292
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      362     994    1469    1814    2056    2745    3702    4650    5211    5447    5479
Percent      6.6    18.1    26.8    33.1    37.5    50.1    67.6    84.9    95.1    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5478     99.93 (completely separated)
 10- 20            4      0.07
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5482    100.00%
Overall                   0.07% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    398862           547        974364.28          68.75     100.00
    397199-    176535           547        265763.48          34.68     100.00
    176415-    103328           547        135393.52          21.99     100.00
    103267-     59511           547         78632.30          15.23     100.00
     59503-     35379           547         45658.60          10.15     100.00
     35374-     19464           547         26797.85           6.73      94.33
     19437-     10099           547         14427.85           3.87      54.11
     10081-      5089           547          7391.15           2.18      19.38
      5076-      1309           547          3165.97           0.96       2.19
      1299-    -23949           556         -1835.29          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          5479        154718.39          16.40      66.89
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           547        473356.01          43.78       86.11
      1.87-      1.60           547        230767.34          26.40       81.35
      1.60-      1.34           547        237224.66          23.15       85.01
      1.34-      1.22           547        106829.55          14.76       71.66
      1.22-      1.10           547        171153.70          19.48       78.79
      1.10-      1.02           547        112434.08          13.59       82.63
      1.02-      0.93           547         71553.74           7.87       55.94
      0.93-      0.87           547         52395.52           6.20       47.71
      0.87-      0.82           547         59003.04           5.42       45.70
      0.82-      0.71           556         34445.14           3.52       34.53
------------------------------------------------------------------------------------
      6.42-      0.71          5479        154718.39          16.40       66.89
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:27:32 2017
Sorting 5479 observations
121 unique observations with >     7.00 F2/sig(F2)
5479 observations in 12 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      72     935
   12       2      72    1006
Total number of frames 1006
Maximum number of 121 frame scales suggested for reliable scaling
Glued frame scales: 9 frame = 1 scale
5479 observations in 12 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       7     104
   11       0       8     113
   12       0       8     122
Total number of frames 122
Number of detector regions 16
Observations within the detector region: min=175 (region #14), max=509 (region #4), average=342.4
2899 observations >     7.00 F2/sig(F2)
2899 observations in 12 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       7     104
   11       0       8     113
   12       0       8     122
Total number of frames 122
Observations within the detector region: min=92 (region #14), max=269 (region #7), average=181.2
Removing 'redundancy=1' reflections
Average redundancy: 19.4 (Out of 2899 removed 6 = 2893, unique = 149)
2893 observations in 12 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       7     104
   11       0       8     113
   12       0       8     122
Total number of frames 122
Observations within the detector region: min=92 (region #14), max=269 (region #7), average=180.8
149 unique data precomputed (should be 149)
149 unique data with 2893 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 19.4 (Out of 2893 removed 0 = 2893, unique = 149)
149 unique data precomputed (should be 149)
149 unique data with 2893 observations
RMS deviation of equivalent data = 0.50771
Rint = 0.28273
12 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.25606,  wR=   0.47889
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.26228,  wR=   0.45456,  Acormin=0.699,  Acormax=1.327, Acor_av=1.002
 F test:    Probability=0.000, F=     0.951
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25996,  wR=   0.45290,  Acormin=0.690,  Acormax=1.345, Acor_av=1.000
 F test:    Probability=0.000, F=     0.967
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.23636,  wR=   0.40629,  Acormin=0.449,  Acormax=1.582, Acor_av=0.972
 F test:    Probability=1.000, F=     1.168
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23498,  wR=   0.40245,  Acormin=0.392,  Acormax=1.620, Acor_av=0.970
 F test:    Probability=0.608, F=     1.011
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.23618,  wR=   0.40003,  Acormin=0.359,  Acormax=1.664, Acor_av=0.942
 F test:    Probability=0.000, F=     0.998
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.22248,  wR=   0.37015,  Acormin=0.280,  Acormax=2.124, Acor_av=0.915
 F test:    Probability=0.999, F=     1.123
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.21938,  wR=   0.36644,  Acormin=0.252,  Acormax=2.143, Acor_av=0.913
 F test:    Probability=0.758, F=     1.027
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.22232,  wR=   0.36556,  Acormin=0.227,  Acormax=2.042, Acor_av=0.888
 F test:    Probability=0.000, F=     0.998
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28606,  wR=   0.42509,  Acormin=-0.279,  Acormax=1.732, Acor_av=0.628
 F test:    Probability=0.000, F=     0.600
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.26625,  wR=   0.37317,  Acormin=-0.105,  Acormax=1.870, Acor_av=0.698
 F test:    Probability=0.000, F=     0.694
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.30670,  wR=   0.40306,  Acormin=-0.258,  Acormax=1.672, Acor_av=0.574
 F test:    Probability=0.000, F=     0.522
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.22728,  wR=   0.33660,  Acormin=-0.006,  Acormax=0.168, Acor_av=0.058
 F test:    Probability=0.000, F=     0.949
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.22325,  wR=   0.33256,  Acormin=-0.003,  Acormax=0.170, Acor_av=0.059
 F test:    Probability=0.000, F=     0.979
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.22100,  wR=   0.33163,  Acormin=-0.001,  Acormax=0.167, Acor_av=0.058
 F test:    Probability=0.000, F=     0.994

Final absorption model (ne=6, no=0):
   Rint=   0.22248, Acormin=0.280, Acormax=2.124, Acor_av=0.915

Combined refinement in use
Rint:    0.30300
There are 122 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00372
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 172 pars with 14878 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.50771
Using Levenberg-Marquardt:    0.00010
New wR=   0.22700
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.28273 with corrections    0.18049
Rint for all data:        0.30300 with corrections    0.19962
10 observations identified as outliers and rejected
Cycle 2
wR=   0.20630
Using Levenberg-Marquardt:    0.00001
New wR=   0.19368
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27230 with corrections    0.15753
Rint for all data:        0.30300 with corrections    0.18406
4 observations identified as outliers and rejected
Cycle 3
wR=   0.18604
Using Levenberg-Marquardt:    0.00000
New wR=   0.18300
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27089 with corrections    0.15166
Rint for all data:        0.30300 with corrections    0.18060
0 observations identified as outliers and rejected
Cycle 4
wR=   0.18300
Using Levenberg-Marquardt:    0.00000
New wR=   0.18273
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27089 with corrections    0.15175
Rint for all data:        0.30300 with corrections    0.18051
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18273
Using Levenberg-Marquardt:    0.00000
New wR=   0.18249
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27089 with corrections    0.15150
Rint for all data:        0.30300 with corrections    0.18018
0 observations identified as outliers and rejected
Final wR=   0.18249
Final frame scales: Min=  0.7268 Max=  1.9554
Final detector scales: Min=  0.8793 Max=  1.0000
Final absorption correction factors: Amin=  0.1455 Amax=  1.7185
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-22867.9902 max=3350295.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=277.3073 max=38382.3438

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/12 frame:2/111
5479 reflections read from tmp file
1091 reflections are rejected (1082 as outliers, 9 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      8     14     14     11     13      6      6      7    199

Initial Chi^2=   2.82123
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.91230
Current error model SIG(F2)^2 = 361.23*I_RAW +  39.05*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97622
Current error model SIG(F2)^2 = 289.80*I_RAW +  83.56*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99561
Current error model SIG(F2)^2 = 272.29*I_RAW +  96.10*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99893
Current error model SIG(F2)^2 = 268.25*I_RAW +  99.71*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99972
Current error model SIG(F2)^2 = 267.20*I_RAW + 100.70*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99992
Current error model SIG(F2)^2 = 266.91*I_RAW + 100.97*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 = 266.91*I_RAW + 100.97*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3350295-    345387           547        764808.88          27.55     100.00
    343599-    150435           547        221884.64          13.59     100.00
    150303-     86564           547        110406.55           9.77      99.63
     86561-     50275           547         68335.55           6.90      97.26
     50268-     31170           547         39982.11           4.92      91.77
     31144-     18257           547         24136.42           3.76      63.25
     18228-      9623           547         13771.81           2.72      31.08
      9621-      4491           547          6827.12           1.66       3.47
      4489-      1117           547          2805.64           1.01       0.18
      1113-    -22868           556         -2019.49          -0.35       0.00
------------------------------------------------------------------------------------
   3350295-    -22868          5479        124885.12           7.14      58.57
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           547        375081.08          17.97       82.45
      1.87-      1.60           547        192790.70          11.06       74.95
      1.60-      1.34           547        191747.72           9.85       76.05
      1.34-      1.22           547         88197.95           6.47       63.25
      1.22-      1.10           547        137103.97           8.35       73.13
      1.10-      1.02           547         89328.05           6.13       70.38
      1.02-      0.93           547         59109.25           3.78       47.35
      0.93-      0.87           547         44255.14           3.07       40.40
      0.87-      0.82           547         44921.06           2.80       32.54
      0.82-      0.71           556         27911.85           2.00       25.72
------------------------------------------------------------------------------------
      6.42-      0.71          5479        124885.12           7.14       58.57
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           547        375081.08          17.97       82.45
      6.42-      1.60          1094        283935.89          14.52       78.70
      6.42-      1.34          1641        253206.50          12.96       77.82
      6.42-      1.22          2188        211954.36          11.34       74.18
      6.42-      1.10          2735        196984.28          10.74       73.97
      6.42-      1.02          3282        179041.58           9.97       73.37
      6.42-      0.93          3829        161908.39           9.09       69.65
      6.42-      0.87          4376        147201.73           8.33       66.00
      6.42-      0.82          4923        135837.21           7.72       62.28
      6.42-      0.71          5479        124885.12           7.14       58.57
------------------------------------------------------------------------------------
      6.42-      0.71          5479        124885.12           7.14       58.57
 
Scale applied to data: s=0.298 (maximum obs:3350295.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.180; Rsigma      0.084:  data 5479  -> merged 287
With outlier rejection...
Rint      0.163; Rsigma      0.084:  data 5429  -> merged 287
Rejected total: 50, method kkm 31, method Blessing 19

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.863), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713865, 6.431633


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    1.87       20       21    30.70    95.24      614
   1.85 -    1.44       21       21    37.33   100.00      784
   1.44 -    1.24       21       21    29.76   100.00      625
   1.23 -    1.14       21       21    27.33   100.00      574
   1.12 -    1.04       21       21    24.33   100.00      511
   1.04 -    0.96       21       21    20.90   100.00      439
   0.96 -    0.92       21       21    18.00   100.00      378
   0.92 -    0.88       21       21    17.48   100.00      367
   0.88 -    0.85       21       21    15.86   100.00      333
   0.85 -    0.80       29       29    15.76   100.00      457
 ---------------------------------------------------------------
  12.88 -    0.80      217      218    23.42    99.54     5082
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:27:34 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.866003   3.870705  12.862116  90.0018  90.0515  89.9797 

    5429 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.07


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2715   2724   2679   2713   4059   3621   3641   5429


N (int>3sigma) =      0   1574   1603   1707   1411   2442   2104   2112   3171


Mean intensity =    0.0   38.1   37.8   25.9   16.9   34.0   37.5   37.2   36.8


Mean int/sigma =    0.0    7.4    7.3    6.5    4.6    7.0    7.1    7.1    7.1

Lattice type: P chosen          Volume:       192.47

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.871   12.862   90.00   89.95   89.98 

Niggli form:     a.a =    14.946      b.b =    14.982      c.c =   165.434
                 b.c =     0.002      a.c =     0.045      a.b =     0.005 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.058    TETRAGONAL P-lattice R(int) = 0.164 [  5142] Vol =    192.5
Cell:    3.866   3.871  12.862   90.00   89.95   89.98    Volume:       192.47
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.059  ORTHORHOMBIC C-lattice R(int) = 0.163 [  5098] Vol =    384.9
Cell:    5.472   5.470  12.862   90.04   89.96   89.93    Volume:       384.94
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.045  ORTHORHOMBIC P-lattice R(int) = 0.161 [  5077] Vol =    192.5
Cell:    3.866   3.871  12.862   90.00   89.95   89.98    Volume:       192.47
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.056    MONOCLINIC C-lattice R(int) = 0.162 [  4864] Vol =    192.5
Cell:    5.472   5.470  12.862   90.04   90.04   90.07    Volume:       384.94
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.057    MONOCLINIC C-lattice R(int) = 0.162 [  4864] Vol =    192.5
Cell:    5.472   5.470  12.862   89.96   90.04   89.93    Volume:       384.94
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.006    MONOCLINIC P-lattice R(int) = 0.161 [  4849] Vol =    192.5
Cell:    3.866   3.871  12.862   90.00   90.05   89.98    Volume:       192.47
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.045    MONOCLINIC P-lattice R(int) = 0.159 [  4890] Vol =    192.5
Cell:    3.866  12.862   3.871   90.00   90.02   90.05    Volume:       192.47
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.045    MONOCLINIC P-lattice R(int) = 0.160 [  4844] Vol =    192.5
Cell:    3.871   3.866  12.862   90.05   90.00   89.98    Volume:       192.47
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.157 [  4451] Vol =    192.5
Cell:    3.866   3.871  12.862   90.00   89.95   89.98    Volume:       192.47
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2715   2724   2679   2713   4059   3641   3621   5429


N (int>3sigma) =      0   1574   1603   1707   1411   2442   2112   2104   3171


Mean intensity =    0.0   38.1   37.8   25.9   16.9   34.0   37.2   37.5   36.8


Mean int/sigma =    0.0    7.4    7.3    6.5    4.6    7.0    7.1    7.1    7.1


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.031 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        68   107   136    38   904   853   857   589
 N I>3s   41    66     0     0   648   534   506   340
 <I>    68.9  67.2   0.1  -0.2  34.6  42.8  21.8  32.4
 <I/s>   9.1   9.7   0.2   0.1   8.6   8.7   5.6   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.163     5017
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.163     5091

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.866003   3.870705  12.862116  89.9982  89.9485  89.9797
ZERR    1.00   0.000485   0.000504   0.001686   0.0106   0.0104   0.0104
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2645021-  256422      721      696       28   24.9    647415.93    24.68    0.134    0.180
   253518-  101774      607      599       28   21.4    167449.90    11.86    0.168    0.220
    99509-   68391      678      672       28   24.0     86088.65     8.06    0.220    0.320
    68071-   38406      491      488       28   17.4     49200.43     5.66    0.210    0.249
    38328-   25722      556      556       28   19.9     31448.45     3.89    0.319    0.380
    24519-   14795      503      503       28   18.0     19892.19     3.32    0.295    0.392
    14742-    8153      496      494       28   17.6     11218.00     2.28    0.347    0.481
     8019-    4324      388      385       28   13.8      5710.00     1.35    0.453    0.646
     4078-    1088      553      551       28   19.7      2387.08     0.74    0.721    1.567
     1079-   -8738      486      485       35   13.9      -223.76     0.08    0.992    3.519
------------------------------------------------------------------------------------------
  2645021-   -8738     5479     5429      287   18.9    123264.55     7.07    0.163    0.225
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      897      888       28            31.7    316365.74    15.89    0.130    0.177     0.040
1.67-1.28      956      949       28            33.9    148373.00     8.47    0.145    0.164     0.071
1.27-1.12      796      786       28            28.1    121301.63     7.41    0.184    0.258     0.089
1.10-1.02      684      681       28            24.3     87377.16     6.18    0.210    0.280     0.120
1.01-0.93      515      514       28            18.4     62105.91     3.88    0.265    0.357     0.154
0.93-0.88      498      492       28            17.6     40159.67     2.98    0.243    0.328     0.220
0.88-0.84      450      444       28            15.9     50262.78     3.13    0.168    0.187     0.179
0.84-0.78      402      402       28            14.4     27823.34     1.98    0.257    0.369     0.273
0.78-0.76      165      160       29             5.5     26480.93     2.02    0.328    0.325     0.323
0.76-0.71      116      113       34             3.3     28300.72     2.13    0.261    0.302     0.306
------------------------------------------------------------------------------------------------------
 inf-0.71     5479     5429      287            18.9    123264.55     7.07    0.163    0.225     0.084
 inf-0.80     5124     5082      217            23.4    129975.68     7.41    0.161    0.218     0.080
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      888       29       28   96.6     31.7    316365.74    84.22    0.130    0.008
1.67-1.28      949       28       28  100.0     33.9    148373.00    43.42    0.145    0.013
1.27-1.12      786       28       28  100.0     28.1    121301.63    34.40    0.184    0.019
1.10-1.02      681       28       28  100.0     24.3     87377.16    27.93    0.210    0.026
1.01-0.93      514       28       28  100.0     18.4     62105.91    15.86    0.265    0.037
0.93-0.88      492       28       28  100.0     17.6     40159.67    11.64    0.243    0.058
0.88-0.84      444       28       28  100.0     15.9     50262.78    11.28    0.168    0.040
0.84-0.78      402       28       28  100.0     14.4     27823.34     7.66    0.257    0.083
0.78-0.76      160       29       29  100.0      5.5     26480.93     4.69    0.328    0.148
0.76-0.71      113       52       34   65.4      3.3     28300.72     4.24    0.261    0.175
--------------------------------------------------------------------------------------------
 inf-0.71     5429      306      287   93.8     18.9    123264.55    34.12    0.163    0.029
 inf-0.80     5082      218      217   99.5     23.4    129975.68    36.11    0.161    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095112    0.057486   -0.043840   (  0.000022    0.000021    0.000007 )
      -0.067739   -0.138672   -0.029759   (  0.000024    0.000024    0.000008 )
      -0.141516    0.105097   -0.015284   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033662   -0.000012    0.000009   (  0.000008    0.000006    0.000002 )
      -0.000012    0.033580    0.000000   (  0.000006    0.000008    0.000002 )
       0.000009    0.000000    0.003041   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095112    0.057486   -0.043840   (  0.000022    0.000021    0.000007 )
      -0.067739   -0.138672   -0.029759   (  0.000024    0.000024    0.000008 )
      -0.141516    0.105097   -0.015284   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033629    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033629    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8660(5)  3.8707(5) 12.8621(17)       
      90.002(11) 90.051(10) 89.980(10)  
      V = 192.47(4) 
    unit cell:
       3.8682(2)  3.8682(2) 12.8633(15)       
      90.0       90.0       90.0        
      V = 192.47(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
Run 12 Omega scan: (-66.000 - 9.000,75 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
3 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-3316.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-3570.1769 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3292
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29181.0898
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      724    1988    2938    3628    4112    5490    7404    9300   10422   10894   10958
Percent      6.6    18.1    26.8    33.1    37.5    50.1    67.6    84.9    95.1    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5478     99.93 (completely separated)
 10- 20            4      0.07
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5482    100.00%
Overall                   0.07% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    398862           547        974364.28          68.75     100.00
    397199-    176535           547        265763.48          34.68     100.00
    176415-    103328           547        135393.52          21.99     100.00
    103267-     59511           547         78632.30          15.23     100.00
     59503-     35379           547         45658.60          10.15     100.00
     35374-     19464           547         26797.85           6.73      94.33
     19437-     10099           547         14427.85           3.87      54.11
     10081-      5089           547          7391.15           2.18      19.38
      5076-      1309           547          3165.97           0.96       2.19
      1299-    -23949           556         -1835.29          -0.31       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          5479        154718.39          16.40      66.89
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           547        473356.01          43.78       86.11
      1.87-      1.60           547        230767.34          26.40       81.35
      1.60-      1.34           547        237224.66          23.15       85.01
      1.34-      1.22           547        106829.55          14.76       71.66
      1.22-      1.10           547        171153.70          19.48       78.79
      1.10-      1.02           547        112434.08          13.59       82.63
      1.02-      0.93           547         71553.74           7.87       55.94
      0.93-      0.87           547         52395.52           6.20       47.71
      0.87-      0.82           547         59003.04           5.42       45.70
      0.82-      0.71           556         34445.14           3.52       34.53
------------------------------------------------------------------------------------
      6.42-      0.71          5479        154718.39          16.40       66.89
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:27:34 2017
Sorting 5479 observations
91 unique observations with >     7.00 F2/sig(F2)
5479 observations in 12 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      72     935
   12       2      72    1006
Total number of frames 1006
Maximum number of 91 frame scales suggested for reliable scaling
Glued frame scales: 12 frame = 1 scale
5479 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       8      19
    3       0       9      29
    4       0       5      35
    5       0       5      41
    6       0       8      50
    7       0       8      59
    8       0       8      68
    9       0       4      73
   10       0       5      79
   11       0       6      86
   12       0       6      93
Total number of frames 93
Number of detector regions 16
Observations within the detector region: min=175 (region #14), max=509 (region #4), average=342.4
2899 observations >     7.00 F2/sig(F2)
2899 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       8      19
    3       0       9      29
    4       0       5      35
    5       0       5      41
    6       0       8      50
    7       0       8      59
    8       0       8      68
    9       0       4      73
   10       0       5      79
   11       0       6      86
   12       0       6      93
Total number of frames 93
Observations within the detector region: min=92 (region #14), max=269 (region #7), average=181.2
Removing 'redundancy=1' reflections
Average redundancy: 25.6 (Out of 2899 removed 4 = 2895, unique = 113)
2895 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       8      19
    3       0       9      29
    4       0       5      35
    5       0       5      41
    6       0       8      50
    7       0       8      59
    8       0       8      68
    9       0       4      73
   10       0       5      79
   11       0       6      86
   12       0       6      93
Total number of frames 93
Observations within the detector region: min=92 (region #14), max=269 (region #7), average=180.9
113 unique data precomputed (should be 113)
113 unique data with 2895 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 25.6 (Out of 2895 removed 0 = 2895, unique = 113)
113 unique data precomputed (should be 113)
113 unique data with 2895 observations
RMS deviation of equivalent data = 0.50972
Rint = 0.28333
13 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.25598,  wR=   0.47402
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.26149,  wR=   0.45105,  Acormin=0.706,  Acormax=1.321, Acor_av=1.002
 F test:    Probability=0.000, F=     0.957
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25929,  wR=   0.44947,  Acormin=0.696,  Acormax=1.338, Acor_av=1.000
 F test:    Probability=0.000, F=     0.972
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.23613,  wR=   0.40502,  Acormin=0.463,  Acormax=1.575, Acor_av=0.971
 F test:    Probability=1.000, F=     1.169
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23415,  wR=   0.40112,  Acormin=0.405,  Acormax=1.621, Acor_av=0.968
 F test:    Probability=0.661, F=     1.016
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.23476,  wR=   0.39864,  Acormin=0.375,  Acormax=1.663, Acor_av=0.942
 F test:    Probability=0.583, F=     1.008
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.22251,  wR=   0.36976,  Acormin=0.255,  Acormax=2.130, Acor_av=0.914
 F test:    Probability=0.999, F=     1.121
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.21927,  wR=   0.36593,  Acormin=0.249,  Acormax=2.150, Acor_av=0.912
 F test:    Probability=0.770, F=     1.029
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.22216,  wR=   0.36490,  Acormin=0.216,  Acormax=2.053, Acor_av=0.888
 F test:    Probability=0.000, F=     1.000
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28581,  wR=   0.42414,  Acormin=-0.298,  Acormax=1.729, Acor_av=0.626
 F test:    Probability=0.000, F=     0.601
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.26783,  wR=   0.37354,  Acormin=-0.113,  Acormax=1.860, Acor_av=0.695
 F test:    Probability=0.000, F=     0.686
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.30828,  wR=   0.40376,  Acormin=-0.266,  Acormax=1.658, Acor_av=0.571
 F test:    Probability=0.000, F=     0.517
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.22803,  wR=   0.33756,  Acormin=-0.006,  Acormax=0.166, Acor_av=0.058
 F test:    Probability=0.000, F=     0.943
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.22375,  wR=   0.33349,  Acormin=-0.003,  Acormax=0.167, Acor_av=0.058
 F test:    Probability=0.000, F=     0.975
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.22169,  wR=   0.33235,  Acormin=-0.001,  Acormax=0.165, Acor_av=0.058
 F test:    Probability=0.000, F=     0.988

Final absorption model (ne=6, no=0):
   Rint=   0.22251, Acormin=0.255, Acormax=2.130, Acor_av=0.914

Combined refinement in use
Rint:    0.30364
There are 93 active scales (one needs to be fixed)
Refinement control: frame scale #24 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00372
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 143 pars with 10296 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.50972
Using Levenberg-Marquardt:    0.00010
New wR=   0.23153
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.28333 with corrections    0.18457
Rint for all data:        0.30364 with corrections    0.20401
9 observations identified as outliers and rejected
Cycle 2
wR=   0.21179
Using Levenberg-Marquardt:    0.00001
New wR=   0.19602
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27364 with corrections    0.15950
Rint for all data:        0.30364 with corrections    0.18573
4 observations identified as outliers and rejected
Cycle 3
wR=   0.18838
Using Levenberg-Marquardt:    0.00000
New wR=   0.18354
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27148 with corrections    0.15145
Rint for all data:        0.30364 with corrections    0.17990
2 observations identified as outliers and rejected
Cycle 4
wR=   0.18175
Using Levenberg-Marquardt:    0.00000
New wR=   0.18073
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27140 with corrections    0.15003
Rint for all data:        0.30364 with corrections    0.17933
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18073
Using Levenberg-Marquardt:    0.00000
New wR=   0.18027
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27140 with corrections    0.14951
Rint for all data:        0.30364 with corrections    0.17879
0 observations identified as outliers and rejected
Final wR=   0.18027
Final frame scales: Min=  0.7504 Max=  1.9318
Final detector scales: Min=  0.8777 Max=  1.0000
Final absorption correction factors: Amin=  0.1453 Amax=  1.6044
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-22978.0801 max=3385684.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=279.2902 max=41084.1016

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/12 frame:2/111
5479 reflections read from tmp file
1098 reflections are rejected (1095 as outliers, 3 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      6      6      6      4     11      9      6      5    153

Initial Chi^2=   2.65479
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.92931
Current error model SIG(F2)^2 = 332.25*I_RAW +  52.74*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.98499
Current error model SIG(F2)^2 = 278.37*I_RAW +  87.26*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99664
Current error model SIG(F2)^2 = 265.15*I_RAW +  98.54*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99912
Current error model SIG(F2)^2 = 261.68*I_RAW + 101.92*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99976
Current error model SIG(F2)^2 = 260.72*I_RAW + 102.89*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99993
Current error model SIG(F2)^2 = 260.45*I_RAW + 103.17*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99993
Final error model SIG(F2)^2 = 260.45*I_RAW + 103.17*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3385684-    339454           547        763275.77          27.94     100.00
    338830-    148947           547        221852.39          13.74     100.00
    148826-     86427           547        109720.35           9.88      99.63
     86413-     50252           547         68083.63           6.93      97.62
     50239-     30773           547         39933.73           4.98      92.32
     30772-     18428           547         24049.23           3.80      64.35
     18406-      9657           547         13770.11           2.72      31.08
      9622-      4452           547          6803.95           1.68       4.02
      4447-      1133           547          2788.36           1.00       0.18
      1133-    -22978           556         -2002.06          -0.35       0.00
------------------------------------------------------------------------------------
   3385684-    -22978          5479        124619.21           7.22      58.82
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           547        374517.34          18.18       82.63
      1.87-      1.60           547        192852.91          11.19       74.95
      1.60-      1.34           547        191640.47           9.97       76.42
      1.34-      1.22           547         87919.93           6.54       63.80
      1.22-      1.10           547        136861.32           8.45       73.13
      1.10-      1.02           547         88739.59           6.19       70.38
      1.02-      0.93           547         58757.07           3.82       47.35
      0.93-      0.87           547         43971.99           3.10       40.59
      0.87-      0.82           547         44666.12           2.83       33.27
      0.82-      0.71           556         27857.42           2.02       26.26
------------------------------------------------------------------------------------
      6.42-      0.71          5479        124619.21           7.22       58.82
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           547        374517.34          18.18       82.63
      6.42-      1.60          1094        283685.12          14.69       78.79
      6.42-      1.34          1641        253003.57          13.11       78.00
      6.42-      1.22          2188        211732.66          11.47       74.45
      6.42-      1.10          2735        196758.40          10.87       74.19
      6.42-      1.02          3282        178755.26          10.09       73.55
      6.42-      0.93          3829        161612.66           9.19       69.81
      6.42-      0.87          4376        146907.58           8.43       66.16
      6.42-      0.82          4923        135547.42           7.81       62.50
      6.42-      0.71          5479        124619.21           7.22       58.82
------------------------------------------------------------------------------------
      6.42-      0.71          5479        124619.21           7.22       58.82
 
Scale applied to data: s=0.295 (maximum obs:3385684.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.179; Rsigma      0.083:  data 5479  -> merged 209
With outlier rejection...
Rint      0.166; Rsigma      0.083:  data 5449  -> merged 209
Rejected total: 30, method kkm 9, method Blessing 21

Completeness
direct cell (a, b, c) = (3.868, 3.868, 12.863), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713865, 6.431632


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.88 -    2.14       15       16    28.80    93.75      432
   2.08 -    1.60       16       16    45.25   100.00      724
   1.55 -    1.29       16       16    40.56   100.00      649
   1.29 -    1.18       16       16    38.69   100.00      619
   1.17 -    1.07       16       16    32.19   100.00      515
   1.06 -    0.97       16       16    34.06   100.00      545
   0.97 -    0.93       16       16    26.44   100.00      423
   0.93 -    0.88       16       16    22.75   100.00      364
   0.88 -    0.85       16       16    25.19   100.00      403
   0.84 -    0.80       19       19    22.32   100.00      424
 ---------------------------------------------------------------
  12.88 -    0.80      162      163    31.47    99.39     5098
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:27:34 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.866003   3.870705  12.862116  90.0018  90.0515  89.9797 

    5429 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.07


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2715   2724   2679   2713   4059   3621   3641   5429


N (int>3sigma) =      0   1574   1603   1707   1411   2442   2104   2112   3171


Mean intensity =    0.0   38.1   37.8   25.9   16.9   34.0   37.5   37.2   36.8


Mean int/sigma =    0.0    7.4    7.3    6.5    4.6    7.0    7.1    7.1    7.1

Lattice type: P chosen          Volume:       192.47

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.866    3.871   12.862   90.00   89.95   89.98 

Niggli form:     a.a =    14.946      b.b =    14.982      c.c =   165.434
                 b.c =     0.002      a.c =     0.045      a.b =     0.005 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.058    TETRAGONAL P-lattice R(int) = 0.164 [  5142] Vol =    192.5
Cell:    3.866   3.871  12.862   90.00   89.95   89.98    Volume:       192.47
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.059  ORTHORHOMBIC C-lattice R(int) = 0.163 [  5098] Vol =    384.9
Cell:    5.472   5.470  12.862   90.04   89.96   89.93    Volume:       384.94
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.045  ORTHORHOMBIC P-lattice R(int) = 0.161 [  5077] Vol =    192.5
Cell:    3.866   3.871  12.862   90.00   89.95   89.98    Volume:       192.47
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.056    MONOCLINIC C-lattice R(int) = 0.162 [  4864] Vol =    192.5
Cell:    5.472   5.470  12.862   90.04   90.04   90.07    Volume:       384.94
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.057    MONOCLINIC C-lattice R(int) = 0.162 [  4864] Vol =    192.5
Cell:    5.472   5.470  12.862   89.96   90.04   89.93    Volume:       384.94
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.006    MONOCLINIC P-lattice R(int) = 0.161 [  4849] Vol =    192.5
Cell:    3.866   3.871  12.862   90.00   90.05   89.98    Volume:       192.47
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.045    MONOCLINIC P-lattice R(int) = 0.159 [  4890] Vol =    192.5
Cell:    3.866  12.862   3.871   90.00   90.02   90.05    Volume:       192.47
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.045    MONOCLINIC P-lattice R(int) = 0.160 [  4844] Vol =    192.5
Cell:    3.871   3.866  12.862   90.05   90.00   89.98    Volume:       192.47
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.157 [  4451] Vol =    192.5
Cell:    3.866   3.871  12.862   90.00   89.95   89.98    Volume:       192.47
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2715   2724   2679   2713   4059   3641   3621   5429


N (int>3sigma) =      0   1574   1603   1707   1411   2442   2112   2104   3171


Mean intensity =    0.0   38.1   37.8   25.9   16.9   34.0   37.2   37.5   36.8


Mean int/sigma =    0.0    7.4    7.3    6.5    4.6    7.0    7.1    7.1    7.1


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.031 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        68   107   136    38   904   853   857   589
 N I>3s   41    66     0     0   648   534   506   340
 <I>    68.9  67.2   0.1  -0.2  34.6  42.8  21.8  32.4
 <I/s>   9.1   9.7   0.2   0.1   8.6   8.7   5.6   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.163     5017
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.163     5091

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.866003   3.870705  12.862116  89.9982  89.9485  89.9797
ZERR    1.00   0.000485   0.000504   0.001686   0.0106   0.0104   0.0104
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2631274-  235544      786      767       26   29.5    614627.00    24.17    0.138    0.187
   221437-   92804      739      734       26   28.2    141840.46    10.66    0.182    0.250
    92315-   46539      778      775       26   29.8     71700.85     7.16    0.221    0.303
    44976-   24578      768      767       26   29.5     34098.68     4.39    0.276    0.340
    23791-   11595      740      740       26   28.5     17344.04     3.13    0.309    0.417
    11364-    5219      493      492       26   18.9      7924.46     1.59    0.418    0.594
     4479-    1542      665      664       26   25.5      2918.62     0.89    0.664    1.265
     1188-   -9141      510      510       27   18.9      -148.11     0.10    0.999    3.251
------------------------------------------------------------------------------------------
  2631274-   -9141     5479     5449      209   26.1    124031.47     7.16    0.166    0.225
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      897      891       26            34.3    316758.00    16.08    0.132    0.178     0.040
1.67-1.26     1081     1076       26            41.4    137958.83     8.19    0.145    0.164     0.073
1.26-1.07      923      915       26            35.2    115069.77     7.21    0.189    0.263     0.092
1.07-0.94      812      810       26            31.2     85408.49     5.46    0.226    0.327     0.124
0.94-0.88      647      644       26            24.8     48863.56     3.39    0.246    0.312     0.193
0.87-0.81      636      634       26            24.4     42321.64     2.75    0.225    0.284     0.202
0.81-0.76      342      341       26            13.1     22280.77     1.68    0.356    0.493     0.326
0.76-0.71      141      138       27             5.1     34818.20     2.53    0.241    0.275     0.278
------------------------------------------------------------------------------------------------------
 inf-0.71     5479     5449      209            26.1    124031.47     7.16    0.166    0.225     0.083
 inf-0.80     5124     5098      162            31.5    130800.10     7.51    0.164    0.218     0.079
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      891       27       26   96.3     34.3    316758.00    87.27    0.132    0.008
1.67-1.26     1076       26       26  100.0     41.4    137958.83    50.61    0.145    0.012
1.26-1.07      915       26       26  100.0     35.2    115069.77    39.96    0.189    0.018
1.07-0.94      810       26       26  100.0     31.2     85408.49    29.78    0.226    0.025
0.94-0.88      644       26       26  100.0     24.8     48863.56    16.37    0.246    0.044
0.87-0.81      634       26       26  100.0     24.4     42321.64    12.55    0.225    0.041
0.81-0.76      341       26       26  100.0     13.1     22280.77     6.65    0.356    0.118
0.76-0.71      138       38       27   71.1      5.1     34818.20     6.47    0.241    0.137
--------------------------------------------------------------------------------------------
 inf-0.71     5449      221      209   94.6     26.1    124031.47    39.37    0.166    0.022
 inf-0.80     5098      163      162   99.4     31.5    130800.10    41.64    0.164    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:29:45 2017)
ID: 2156; threads 26; handles 891; mem 411564.00 (811488.00)kB; time: 2d 22h 54m 28s

MEMORY INFO: Memory PF:980.0, Ph:992.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:403.8,peak PF: 507.8, WS: 225.6, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:29:45 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000021    0.000007 )
      -0.061217   -0.141574   -0.029603   (  0.000024    0.000024    0.000008 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
      3.86872 (    0.00048 )     3.86925 (    0.00051 )    12.88557 (    0.00169 )
     89.93104 (    0.01062 )    89.70881 (    0.01038 )    89.99474 (    0.01038 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
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DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:29:45 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000022    0.000021    0.000007 )
      -0.061217   -0.141574   -0.029603   (  0.000024    0.000024    0.000008 )
      -0.144765    0.099426   -0.015623   (  0.000022    0.000022    0.000008 )
   M - matrix:
       0.033662   -0.000012    0.000009   (  0.000008    0.000006    0.000002 )
      -0.000012    0.033580    0.000000   (  0.000006    0.000008    0.000002 )
       0.000009    0.000000    0.003041   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(17)       
      89.931(11) 89.709(10) 89.995(10)  
      V = 192.88(4) 
    unit cell:
       3.8682(2)  3.8682(2) 12.8633(15)       
      90.0       90.0       90.0        
      V = 192.47(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.069)   |    0.730 ( 0.064)   |    3.387 ( 1.198)   |
  2.51- 1.91  |         8    |    0.973 ( 0.163)   |    0.718 ( 0.064)   |    2.729 ( 0.488)   |
  1.91- 1.71  |         8    |    1.017 ( 0.219)   |    0.662 ( 0.127)   |    3.325 ( 0.650)   |
  1.71- 1.67  |         8    |    0.982 ( 0.300)   |    0.651 ( 0.151)   |    2.287 ( 1.240)   |
  1.60- 1.43  |         8    |    1.234 ( 0.298)   |    0.695 ( 0.085)   |    3.579 ( 1.442)   |
  1.43- 1.33  |         8    |    1.253 ( 0.404)   |    0.667 ( 0.130)   |    4.162 ( 1.288)   |
  1.33- 1.20  |         8    |    1.955 ( 0.576)   |    0.764 ( 0.121)   |    3.310 ( 0.468)   |
  1.20- 1.14  |         8    |    1.877 ( 0.529)   |    0.752 ( 0.197)   |    3.499 ( 1.499)   |
  1.14- 1.04  |         8    |    1.555 ( 0.457)   |    0.590 ( 0.069)   |    2.961 ( 1.664)   |
  1.04- 0.80  |        12    |    1.742 ( 0.814)   |    0.610 ( 0.122)   |    2.800 ( 1.099)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        84    |    1.366 ( 0.600)   |    0.680 ( 0.132)   |    3.185 ( 1.272)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 2.52  |         7    |    1.543 ( 0.489)   |    0.792 ( 0.074)   |    1.955 ( 1.115)   |
  2.52- 2.30  |         7    |    1.894 ( 0.565)   |    0.756 ( 0.075)   |    2.909 ( 0.439)   |
  2.30- 1.94  |         7    |    1.985 ( 0.433)   |    0.773 ( 0.093)   |    2.859 ( 0.891)   |
  1.88- 1.69  |         7    |    2.415 ( 0.481)   |    0.802 ( 0.052)   |    2.780 ( 1.084)   |
  1.68- 1.60  |         7    |    2.268 ( 0.681)   |    0.753 ( 0.151)   |    2.892 ( 0.705)   |
  1.60- 1.44  |         7    |    2.268 ( 0.523)   |    0.707 ( 0.147)   |    2.740 ( 1.337)   |
  1.43- 1.34  |         7    |    1.957 ( 0.603)   |    0.629 ( 0.124)   |    1.895 ( 0.971)   |
  1.26- 1.14  |         7    |    2.077 ( 0.508)   |    0.720 ( 0.114)   |    2.133 ( 0.631)   |
  1.14- 1.10  |         7    |    2.157 ( 0.702)   |    0.759 ( 0.070)   |    1.653 ( 0.981)   |
  1.06- 0.91  |         8    |    1.894 ( 0.375)   |    0.722 ( 0.101)   |    1.975 ( 1.127)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 0.91  |        71    |    2.044 ( 0.592)   |    0.741 ( 0.115)   |    2.374 ( 1.074)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 11 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_11"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.22- 2.73  |        10    |    1.725 ( 0.347)   |    0.727 ( 0.091)   |    2.826 ( 1.090)   |
  2.73- 2.13  |        10    |    2.080 ( 0.331)   |    0.744 ( 0.077)   |    2.528 ( 1.134)   |
  2.08- 1.85  |        10    |    2.305 ( 0.379)   |    0.795 ( 0.069)   |    2.622 ( 0.956)   |
  1.83- 1.66  |        10    |    2.977 ( 0.661)   |    0.768 ( 0.107)   |    2.493 ( 1.046)   |
  1.66- 1.48  |        10    |    2.392 ( 0.392)   |    0.725 ( 0.055)   |    2.677 ( 0.925)   |
  1.48- 1.34  |        10    |    2.992 ( 0.501)   |    0.793 ( 0.135)   |    2.662 ( 0.965)   |
  1.34- 1.23  |        10    |    2.805 ( 0.907)   |    0.744 ( 0.147)   |    2.364 ( 1.205)   |
  1.21- 1.17  |        10    |    2.933 ( 0.937)   |    0.710 ( 0.098)   |    1.770 ( 1.136)   |
  1.15- 1.07  |        10    |    2.996 ( 0.929)   |    0.760 ( 0.126)   |    2.312 ( 1.075)   |
  1.06- 0.80  |         7    |    2.748 ( 0.504)   |    0.727 ( 0.125)   |    2.214 ( 1.100)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.22- 0.80  |        97    |    2.590 ( 0.770)   |    0.750 ( 0.110)   |    2.454 ( 1.104)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 12 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_76.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.rpb
PROFFITPEAK info: 534 peaks in the peak location table
UB fit with 171 obs out of 198 (total:198,skipped:0) (86.36%)
   UB - matrix:
       0.095860    0.057199   -0.043571   (  0.000149    0.000117    0.000043 )
      -0.067174   -0.138766   -0.029617   (  0.000142    0.000111    0.000040 )
      -0.140705    0.104886   -0.015655   (  0.000151    0.000118    0.000043 )
   M - matrix:
       0.033499    0.000047    0.000015   (  0.000055    0.000034    0.000011 )
       0.000047    0.033529   -0.000024   (  0.000034    0.000042    0.000010 )
       0.000015   -0.000024    0.003021   (  0.000011    0.000010    0.000005 )
    unit cell:
       3.875(3)  3.874(3) 12.906(10)       
      89.86(6)  90.09(6)  90.08(6)   
      V = 193.7(2) 
UB fit with 171 obs out of 198 (total:198,skipped:0) (86.36%)
   UB - matrix:
       0.095860    0.057199   -0.043571   (  0.000149    0.000117    0.000043 )
      -0.067174   -0.138766   -0.029617   (  0.000142    0.000111    0.000040 )
      -0.140705    0.104886   -0.015655   (  0.000151    0.000118    0.000043 )
   M - matrix:
       0.033499    0.000047    0.000015   (  0.000055    0.000034    0.000011 )
       0.000047    0.033529   -0.000024   (  0.000034    0.000042    0.000010 )
       0.000015   -0.000024    0.003021   (  0.000011    0.000010    0.000005 )
    unit cell:
       3.875(3)  3.874(3) 12.906(10)       
      89.86(6)  90.09(6)  90.08(6)   
      V = 193.7(2) 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
OTKP changes: 83 1 1 1 
   UB - matrix:
       0.095548    0.057263   -0.043571   (  0.000139    0.000107    0.000042 )
      -0.067490   -0.138600   -0.029601   (  0.000128    0.000098    0.000039 )
      -0.140703    0.104983   -0.015640   (  0.000135    0.000103    0.000041 )
   M - matrix:
       0.033482    0.000054    0.000035   (  0.000050    0.000031    0.000011 )
       0.000054    0.033510   -0.000034   (  0.000031    0.000037    0.000009 )
       0.000035   -0.000034    0.003019   (  0.000011    0.000009    0.000005 )
UB fit with 183 obs out of 198 (total:198,skipped:0) (92.42%)
    unit cell:
       3.876(3)  3.875(2) 12.909(9)       
      89.81(5)  90.20(6)  90.09(5)  
      V = 193.9(2) 
UB fit with 183 obs out of 198 (total:198,skipped:0) (92.42%)
   UB - matrix:
       0.095548    0.057263   -0.043571   (  0.000139    0.000107    0.000042 )
      -0.067490   -0.138600   -0.029601   (  0.000128    0.000098    0.000039 )
      -0.140703    0.104983   -0.015640   (  0.000135    0.000103    0.000041 )
   M - matrix:
       0.033482    0.000054    0.000035   (  0.000050    0.000031    0.000011 )
       0.000054    0.033510   -0.000034   (  0.000031    0.000037    0.000009 )
       0.000035   -0.000034    0.003019   (  0.000011    0.000009    0.000005 )
    unit cell:
       3.876(3)  3.875(2) 12.909(9)       
      89.81(5)  90.20(6)  90.09(5)  
      V = 193.9(2) 
OTKP changes: 82 1 1 1 
OTKP changes: 82 1 1 1 
OTKP changes: 82 1 1 1 
   UB - matrix:
       0.095548    0.057264   -0.043570   (  0.000139    0.000107    0.000042 )
      -0.067490   -0.138599   -0.029601   (  0.000128    0.000098    0.000039 )
      -0.140703    0.104984   -0.015639   (  0.000135    0.000103    0.000041 )
   M - matrix:
       0.033482    0.000054    0.000035   (  0.000050    0.000031    0.000011 )
       0.000054    0.033511   -0.000034   (  0.000031    0.000037    0.000009 )
       0.000035   -0.000034    0.003019   (  0.000011    0.000009    0.000005 )
UB fit with 183 obs out of 198 (total:198,skipped:0) (92.42%)
    unit cell:
       3.876(3)  3.875(2) 12.909(9)       
      89.80(5)  90.20(6)  90.09(5)  
      V = 193.9(2) 
198 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_12"
Run 12 Omega scan: (-66.000 - 34.000,100 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 687 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095548    0.057264   -0.043570   (  0.000139    0.000107    0.000042 )
      -0.067490   -0.138599   -0.029601   (  0.000128    0.000098    0.000039 )
      -0.140703    0.104984   -0.015639   (  0.000135    0.000103    0.000041 )
   M - matrix:
       0.033482    0.000054    0.000035   (  0.000050    0.000031    0.000011 )
       0.000054    0.033511   -0.000034   (  0.000031    0.000037    0.000009 )
       0.000035   -0.000034    0.003019   (  0.000011    0.000009    0.000005 )
UB fit with 183 obs out of 198 (total:198,skipped:0) (92.42%)
    unit cell:
       3.876(3)  3.875(2) 12.909(9)       
      89.80(5)  90.20(6)  90.09(5)  
      V = 193.9(2) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095548    0.057264   -0.043570   (  0.000139    0.000107    0.000042 )
      -0.067490   -0.138599   -0.029601   (  0.000128    0.000098    0.000039 )
      -0.140703    0.104984   -0.015639   (  0.000135    0.000103    0.000041 )
   M - matrix:
       0.033482    0.000054    0.000035   (  0.000050    0.000031    0.000011 )
       0.000054    0.033511   -0.000034   (  0.000031    0.000037    0.000009 )
       0.000035   -0.000034    0.003019   (  0.000011    0.000009    0.000005 )
UB fit with 183 obs out of 198 (total:198,skipped:0) (92.42%)
    unit cell:
       3.876(3)  3.875(2) 12.909(9)       
      89.80(5)  90.20(6)  90.09(5)  
      V = 193.9(2) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.rpb
89 of 269 peaks identified as outliers and rejected
180 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
180 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12.tabbin file
180 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.28- 2.47  |        18    |    0.987 ( 0.149)   |    0.737 ( 0.051)   |    3.343 ( 0.851)   |
  2.31- 1.92  |        18    |    1.184 ( 0.261)   |    0.752 ( 0.091)   |    3.120 ( 0.856)   |
  1.87- 1.71  |        18    |    1.276 ( 0.309)   |    0.731 ( 0.138)   |    2.937 ( 1.054)   |
  1.71- 1.60  |        18    |    1.287 ( 0.282)   |    0.709 ( 0.148)   |    2.830 ( 1.046)   |
  1.60- 1.43  |        18    |    1.437 ( 0.239)   |    0.714 ( 0.161)   |    3.005 ( 0.636)   |
  1.43- 1.33  |        18    |    1.323 ( 0.234)   |    0.665 ( 0.155)   |    2.892 ( 1.141)   |
  1.33- 1.18  |        18    |    1.518 ( 0.302)   |    0.745 ( 0.122)   |    3.005 ( 1.075)   |
  1.18- 1.07  |        18    |    1.559 ( 0.314)   |    0.728 ( 0.157)   |    2.800 ( 1.080)   |
  1.07- 0.99  |        18    |    1.775 ( 0.198)   |    0.765 ( 0.163)   |    3.036 ( 0.802)   |
  0.99- 0.76  |        18    |    1.586 ( 0.277)   |    0.727 ( 0.159)   |    2.927 ( 1.145)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.28- 0.76  |       180    |    1.393 ( 0.339)   |    0.728 ( 0.141)   |    2.989 ( 0.993)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
UB fit with 180 obs out of 180 (total:180,skipped:0) (100.00%)
   UB - matrix:
       0.095008    0.057141   -0.043651   (  0.000055    0.000052    0.000014 )
      -0.067851   -0.138815   -0.029672   (  0.000053    0.000050    0.000013 )
      -0.140679    0.105039   -0.015586   (  0.000060    0.000057    0.000015 )
   M - matrix:
       0.033421    0.000071    0.000059   (  0.000021    0.000014    0.000004 )
       0.000071    0.033568   -0.000013   (  0.000014    0.000019    0.000004 )
       0.000059   -0.000013    0.003029   (  0.000004    0.000004    0.000001 )
    unit cell:
       3.8800(12)  3.8714(11) 12.889(3)       
      89.93(2)    90.33(2)    90.12(2)  
      V = 193.60(10) 
OTKP changes: 180 1 1 1 
OTKP changes: 180 1 1 1 
   No constraint
   UB - matrix:
       0.094778    0.057086   -0.043527   (  0.000052    0.000049    0.000013 )
      -0.067613   -0.138450   -0.029592   (  0.000053    0.000050    0.000013 )
      -0.140270    0.104691   -0.015585   (  0.000059    0.000056    0.000015 )
   M - matrix:
       0.033230    0.000087    0.000062   (  0.000021    0.000014    0.000004 )
       0.000087    0.033387   -0.000019   (  0.000014    0.000019    0.000004 )
       0.000062   -0.000019    0.003013   (  0.000004    0.000004    0.000001 )
   Constraint
   UB - matrix:
       0.094778    0.057086   -0.043527   (  0.000052    0.000049    0.000013 )
      -0.067613   -0.138450   -0.029592   (  0.000053    0.000050    0.000013 )
      -0.140270    0.104691   -0.015585   (  0.000059    0.000056    0.000015 )
   M - matrix:
       0.033419    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033419    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003022   (  0.000000    0.000000    0.000001 )
UB fit with 180 obs out of 180 (total:180,skipped:0) (100.00%)
    unit cell:
       3.8911(11)  3.8819(11) 12.922(3)       
      89.89(2)    90.35(2)    90.15(2)  
      V = 195.18(9) 
    unit cell:
       3.8861(4)  3.8861(4) 12.9241(17)       
      90.0       90.0       90.0        
      V = 195.18(4) 

*** 3D peak analysis started - run 12 (2nd cycle) ***
Run 12 Omega scan: (-66.000 - 34.000,100 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 686 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094778    0.057086   -0.043527   (  0.000052    0.000049    0.000013 )
      -0.067613   -0.138450   -0.029592   (  0.000053    0.000050    0.000013 )
      -0.140270    0.104691   -0.015585   (  0.000059    0.000056    0.000015 )
   M - matrix:
       0.033230    0.000087    0.000062   (  0.000021    0.000014    0.000004 )
       0.000087    0.033387   -0.000019   (  0.000014    0.000019    0.000004 )
       0.000062   -0.000019    0.003013   (  0.000004    0.000004    0.000001 )
   Constraint
   UB - matrix:
       0.094778    0.057086   -0.043527   (  0.000052    0.000049    0.000013 )
      -0.067613   -0.138450   -0.029592   (  0.000053    0.000050    0.000013 )
      -0.140270    0.104691   -0.015585   (  0.000059    0.000056    0.000015 )
   M - matrix:
       0.033419    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033419    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003022   (  0.000000    0.000000    0.000001 )
UB fit with 180 obs out of 180 (total:180,skipped:0) (100.00%)
    unit cell:
       3.8911(11)  3.8819(11) 12.922(3)       
      89.89(2)    90.35(2)    90.15(2)  
      V = 195.18(9) 
    unit cell:
       3.8861(4)  3.8861(4) 12.9241(17)       
      90.0       90.0       90.0        
      V = 195.18(4) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094778    0.057086   -0.043527   (  0.000052    0.000049    0.000013 )
      -0.067613   -0.138450   -0.029592   (  0.000053    0.000050    0.000013 )
      -0.140270    0.104691   -0.015585   (  0.000059    0.000056    0.000015 )
   M - matrix:
       0.033230    0.000087    0.000062   (  0.000021    0.000014    0.000004 )
       0.000087    0.033387   -0.000019   (  0.000014    0.000019    0.000004 )
       0.000062   -0.000019    0.003013   (  0.000004    0.000004    0.000001 )
   Constraint
   UB - matrix:
       0.094778    0.057086   -0.043527   (  0.000052    0.000049    0.000013 )
      -0.067613   -0.138450   -0.029592   (  0.000053    0.000050    0.000013 )
      -0.140270    0.104691   -0.015585   (  0.000059    0.000056    0.000015 )
   M - matrix:
       0.033419    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033419    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003022   (  0.000000    0.000000    0.000001 )
UB fit with 180 obs out of 180 (total:180,skipped:0) (100.00%)
    unit cell:
       3.8911(11)  3.8819(11) 12.922(3)       
      89.89(2)    90.35(2)    90.15(2)  
      V = 195.18(9) 
    unit cell:
       3.8861(4)  3.8861(4) 12.9241(17)       
      90.0       90.0       90.0        
      V = 195.18(4) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.rpb
92 of 269 peaks identified as outliers and rejected
177 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
177 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12.tabbin file
177 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.48  |        18    |    0.961 ( 0.154)   |    0.724 ( 0.063)   |    3.463 ( 0.839)   |
  2.31- 1.88  |        18    |    1.236 ( 0.247)   |    0.773 ( 0.080)   |    3.496 ( 1.026)   |
  1.88- 1.69  |        18    |    1.264 ( 0.294)   |    0.736 ( 0.131)   |    2.988 ( 1.073)   |
  1.69- 1.61  |        18    |    1.295 ( 0.270)   |    0.724 ( 0.142)   |    3.211 ( 1.075)   |
  1.61- 1.44  |        18    |    1.447 ( 0.216)   |    0.699 ( 0.160)   |    3.375 ( 1.135)   |
  1.43- 1.34  |        18    |    1.304 ( 0.360)   |    0.666 ( 0.155)   |    2.857 ( 1.108)   |
  1.34- 1.20  |        18    |    1.444 ( 0.339)   |    0.720 ( 0.131)   |    2.990 ( 1.169)   |
  1.20- 1.07  |        18    |    1.528 ( 0.293)   |    0.735 ( 0.149)   |    2.977 ( 1.073)   |
  1.07- 0.99  |        18    |    1.661 ( 0.261)   |    0.698 ( 0.124)   |    2.737 ( 1.049)   |
  0.99- 0.76  |        15    |    1.572 ( 0.247)   |    0.720 ( 0.165)   |    3.078 ( 0.772)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       177    |    1.368 ( 0.335)   |    0.720 ( 0.136)   |    3.118 ( 1.072)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.4  |       173    |    1.450 ( 0.546)   |    0.817 ( 0.091)   |    3.310 ( 0.998)   |
 12.5-17.8  |       173    |    1.632 ( 0.678)   |    0.820 ( 0.093)   |    3.172 ( 1.066)   |
 17.8-22.4  |       173    |    1.646 ( 0.774)   |    0.799 ( 0.116)   |    3.113 ( 1.039)   |
 22.4-25.4  |       173    |    1.633 ( 0.710)   |    0.745 ( 0.110)   |    2.970 ( 1.058)   |
 25.4-28.2  |       173    |    1.650 ( 0.671)   |    0.726 ( 0.106)   |    2.940 ( 1.068)   |
 28.2-31.6  |       173    |    1.695 ( 0.622)   |    0.698 ( 0.109)   |    2.849 ( 1.053)   |
 31.6-34.4  |       173    |    1.554 ( 0.692)   |    0.674 ( 0.113)   |    2.909 ( 1.055)   |
 34.4-37.4  |       173    |    1.644 ( 0.668)   |    0.662 ( 0.119)   |    2.831 ( 1.144)   |
 37.4-41.5  |       173    |    1.710 ( 0.700)   |    0.637 ( 0.124)   |    2.762 ( 1.176)   |
 41.5-49.7  |       172    |    1.586 ( 0.681)   |    0.582 ( 0.105)   |    2.519 ( 1.027)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1729    |    1.620 ( 0.680)   |    0.716 ( 0.133)   |    2.938 ( 1.091)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0023 b=0.92
 e2 dimension: a=-0.0110 b=1.35
 e3 dimension: a=-0.0052 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3726 lp-corr:      4019
Maximum peak integral for reflections I/sig<=    100 - raw:    429760 lp-corr:    170748
Maximum peak integral for reflections I/sig<=  10000 - raw:    994929 lp-corr:    382301
PROFFITPEAK - Finished at Mon May 08 21:30:04 2017
PROFFITMAIN - Started at Mon May 08 21:30:04 2017
OTKP changes: 1709 2 9 8 
OTKP changes: 1709 2 9 8 
OTKP changes: 1709 2 9 8 
   No constraint
   UB - matrix:
       0.095056    0.057447   -0.043824   (  0.000021    0.000020    0.000007 )
      -0.067701   -0.138570   -0.029751   (  0.000022    0.000022    0.000008 )
      -0.141408    0.105077   -0.015278   (  0.000020    0.000020    0.000007 )
   M - matrix:
       0.033615   -0.000017    0.000009   (  0.000008    0.000005    0.000002 )
      -0.000017    0.033543   -0.000000   (  0.000005    0.000008    0.000002 )
       0.000009   -0.000000    0.003039   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095056    0.057447   -0.043824   (  0.000021    0.000020    0.000007 )
      -0.067701   -0.138570   -0.029751   (  0.000022    0.000022    0.000008 )
      -0.141408    0.105077   -0.015278   (  0.000020    0.000020    0.000007 )
   M - matrix:
       0.033582    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033582    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000000 )
UB fit with 1712 obs out of 1729 (total:1729,skipped:0) (99.02%)
    unit cell:
       3.8687(4)  3.8728(5) 12.8665(16)       
      89.998(10) 90.050(10) 89.971(10)  
      V = 192.78(4) 
    unit cell:
       3.87083(13)  3.87083(13) 12.8660(9)       
      90.0         90.0         90.0       
      V = 192.776(17) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed
Run 11 has been already processed

*** 3D integration started - run 12 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
UB fit with 177 obs out of 177 (total:177,skipped:0) (100.00%)
   UB - matrix:
       0.094956    0.057141   -0.043693   (  0.000050    0.000045    0.000013 )
      -0.067892   -0.138883   -0.029699   (  0.000051    0.000047    0.000013 )
      -0.140767    0.105087   -0.015523   (  0.000054    0.000049    0.000014 )
   M - matrix:
       0.033441    0.000062    0.000052   (  0.000019    0.000013    0.000004 )
       0.000062    0.033597   -0.000003   (  0.000013    0.000017    0.000003 )
       0.000052   -0.000003    0.003032   (  0.000004    0.000003    0.000001 )
    unit cell:
       3.8788(10)  3.8697(10) 12.881(3)       
      89.98(2)    90.30(2)    90.11(2)  
      V = 193.35(9) 
OTKP changes: 177 1 1 1 
OTKP changes: 177 1 1 1 
   No constraint
   UB - matrix:
       0.094793    0.057090   -0.043610   (  0.000049    0.000045    0.000012 )
      -0.067725   -0.138560   -0.029625   (  0.000048    0.000043    0.000012 )
      -0.140453    0.104803   -0.015526   (  0.000053    0.000049    0.000013 )
   M - matrix:
       0.033299    0.000076    0.000053   (  0.000019    0.000013    0.000004 )
       0.000076    0.033442   -0.000012   (  0.000013    0.000017    0.000003 )
       0.000053   -0.000012    0.003021   (  0.000004    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.094793    0.057090   -0.043610   (  0.000049    0.000045    0.000012 )
      -0.067725   -0.138560   -0.029625   (  0.000048    0.000043    0.000012 )
      -0.140453    0.104803   -0.015526   (  0.000053    0.000049    0.000013 )
   M - matrix:
       0.033458    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033458    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000001 )
UB fit with 177 obs out of 177 (total:177,skipped:0) (100.00%)
    unit cell:
       3.8870(10)  3.8787(10) 12.906(3)       
      89.93(2)    90.30(2)    90.13(2)  
      V = 194.58(8) 
    unit cell:
       3.8827(3)  3.8827(3) 12.9069(15)       
      90.0       90.0       90.0        
      V = 194.58(3) 
Run 12 Omega scan: (-66.000 - 34.000,100 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 748 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094793    0.057090   -0.043610   (  0.000049    0.000045    0.000012 )
      -0.067725   -0.138560   -0.029625   (  0.000048    0.000043    0.000012 )
      -0.140453    0.104803   -0.015526   (  0.000053    0.000049    0.000013 )
   M - matrix:
       0.033299    0.000076    0.000053   (  0.000019    0.000013    0.000004 )
       0.000076    0.033442   -0.000012   (  0.000013    0.000017    0.000003 )
       0.000053   -0.000012    0.003021   (  0.000004    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.094793    0.057090   -0.043610   (  0.000049    0.000045    0.000012 )
      -0.067725   -0.138560   -0.029625   (  0.000048    0.000043    0.000012 )
      -0.140453    0.104803   -0.015526   (  0.000053    0.000049    0.000013 )
   M - matrix:
       0.033458    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033458    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000001 )
UB fit with 177 obs out of 177 (total:177,skipped:0) (100.00%)
    unit cell:
       3.8870(10)  3.8787(10) 12.906(3)       
      89.93(2)    90.30(2)    90.13(2)  
      V = 194.58(8) 
    unit cell:
       3.8827(3)  3.8827(3) 12.9069(15)       
      90.0       90.0       90.0        
      V = 194.58(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094793    0.057090   -0.043610   (  0.000049    0.000045    0.000012 )
      -0.067725   -0.138560   -0.029625   (  0.000048    0.000043    0.000012 )
      -0.140453    0.104803   -0.015526   (  0.000053    0.000049    0.000013 )
   M - matrix:
       0.033299    0.000076    0.000053   (  0.000019    0.000013    0.000004 )
       0.000076    0.033442   -0.000012   (  0.000013    0.000017    0.000003 )
       0.000053   -0.000012    0.003021   (  0.000004    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.094793    0.057090   -0.043610   (  0.000049    0.000045    0.000012 )
      -0.067725   -0.138560   -0.029625   (  0.000048    0.000043    0.000012 )
      -0.140453    0.104803   -0.015526   (  0.000053    0.000049    0.000013 )
   M - matrix:
       0.033458    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033458    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000001 )
UB fit with 177 obs out of 177 (total:177,skipped:0) (100.00%)
    unit cell:
       3.8870(10)  3.8787(10) 12.906(3)       
      89.93(2)    90.30(2)    90.13(2)  
      V = 194.58(8) 
    unit cell:
       3.8827(3)  3.8827(3) 12.9069(15)       
      90.0       90.0       90.0        
      V = 194.58(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 12) *******
   No constraint
   UB - matrix:
       0.094793    0.057090   -0.043610   (  0.000049    0.000045    0.000012 )
      -0.067725   -0.138560   -0.029625   (  0.000048    0.000043    0.000012 )
      -0.140453    0.104803   -0.015526   (  0.000053    0.000049    0.000013 )
   M - matrix:
       0.033299    0.000076    0.000053   (  0.000019    0.000013    0.000004 )
       0.000076    0.033442   -0.000012   (  0.000013    0.000017    0.000003 )
       0.000053   -0.000012    0.003021   (  0.000004    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.094793    0.057090   -0.043610   (  0.000049    0.000045    0.000012 )
      -0.067725   -0.138560   -0.029625   (  0.000048    0.000043    0.000012 )
      -0.140453    0.104803   -0.015526   (  0.000053    0.000049    0.000013 )
   M - matrix:
       0.033458    0.000000    0.000000   (  0.000006    0.000000    0.000000 )
       0.000000    0.033458    0.000000   (  0.000000    0.000006    0.000000 )
       0.000000    0.000000    0.003028   (  0.000000    0.000000    0.000001 )
UB fit with 177 obs out of 177 (total:177,skipped:0) (100.00%)
    unit cell:
       3.8870(10)  3.8787(10) 12.906(3)       
      89.93(2)    90.30(2)    90.13(2)  
      V = 194.58(8) 
    unit cell:
       3.8827(3)  3.8827(3) 12.9069(15)       
      90.0       90.0       90.0        
      V = 194.58(3) 
*** End best per run unit cell (run 12) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=100, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095095    0.057476   -0.043838   (  0.000021    0.000021    0.000007 )
      -0.067739   -0.138668   -0.029754   (  0.000024    0.000023    0.000008 )
      -0.141489    0.105100   -0.015273   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033651   -0.000012    0.000008   (  0.000008    0.000006    0.000002 )
      -0.000012    0.033578    0.000001   (  0.000006    0.000008    0.000002 )
       0.000008    0.000001    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095095    0.057476   -0.043838   (  0.000021    0.000021    0.000007 )
      -0.067739   -0.138668   -0.029754   (  0.000024    0.000023    0.000008 )
      -0.141489    0.105100   -0.015273   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033624    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033624    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000001 )
UB fit with 1712 obs out of 1729 (total:1729,skipped:0) (99.02%)
    unit cell:
       3.8666(5)  3.8708(5) 12.8639(17)       
      90.006(10) 90.043(10) 89.980(10)  
      V = 192.53(4) 
    unit cell:
       3.8686(2)  3.8686(2) 12.8648(16)       
      90.0       90.0       90.0        
      V = 192.53(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.rrpprof
5616 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:30:11 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
Run 12 Omega scan: (-66.000 - 34.000,100 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-3316.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-3570.1769 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3292
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29361.5117
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      366    1015    1499    1850    2094    2803    3788    4756    5334    5581    5614
Percent      6.5    18.1    26.7    33.0    37.3    49.9    67.5    84.7    95.0    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5612     99.93 (completely separated)
 10- 20            4      0.07
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5616    100.00%
Overall                   0.07% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    399828           561        982319.25          69.01     100.00
    399402-    177515           561        267218.89          34.74     100.00
    177381-    104466           561        136123.12          22.16     100.00
    104293-     59846           561         79368.07          15.36     100.00
     59789-     35541           561         45986.01          10.19     100.00
     35531-     19698           561         27062.07           6.81      94.65
     19674-     10157           561         14562.86           3.89      54.37
     10111-      5092           561          7446.45           2.19      19.79
      5092-      1314           561          3182.57           0.96       2.14
      1311-    -23949           565         -1778.58          -0.30       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          5614        156036.55          16.49      67.05
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           561        476040.70          43.73       85.74
      1.87-      1.60           561        231943.00          26.43       81.11
      1.60-      1.34           561        242861.64          23.36       85.38
      1.34-      1.22           561        107314.04          14.89       71.12
      1.22-      1.10           561        172566.01          19.78       80.04
      1.10-      1.02           561        113528.39          13.69       82.89
      1.02-      0.93           561         70925.36           7.86       56.15
      0.93-      0.87           561         52468.04           6.24       47.42
      0.87-      0.82           561         58969.01           5.45       45.81
      0.82-      0.71           565         34615.05           3.55       35.04
------------------------------------------------------------------------------------
      6.42-      0.71          5614        156036.55          16.49       67.05
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:30:11 2017
Sorting 5614 observations
121 unique observations with >     7.00 F2/sig(F2)
5614 observations in 12 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      72     935
   12       2      96    1030
Total number of frames 1030
Maximum number of 121 frame scales suggested for reliable scaling
Glued frame scales: 9 frame = 1 scale
5614 observations in 12 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       7     104
   11       0       8     113
   12       0      10     124
Total number of frames 124
Number of detector regions 16
Observations within the detector region: min=185 (region #14), max=524 (region #7), average=350.9
2980 observations >     7.00 F2/sig(F2)
2980 observations in 12 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       7     104
   11       0       8     113
   12       0      10     124
Total number of frames 124
Observations within the detector region: min=101 (region #14), max=275 (region #7), average=186.3
Removing 'redundancy=1' reflections
Average redundancy: 19.8 (Out of 2980 removed 4 = 2976, unique = 150)
2976 observations in 12 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       7     104
   11       0       8     113
   12       0      10     124
Total number of frames 124
Observations within the detector region: min=101 (region #14), max=275 (region #7), average=186.0
150 unique data precomputed (should be 150)
150 unique data with 2976 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 19.8 (Out of 2976 removed 0 = 2976, unique = 150)
150 unique data precomputed (should be 150)
150 unique data with 2976 observations
RMS deviation of equivalent data = 0.50589
Rint = 0.27766
12 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.25115,  wR=   0.47489
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.25776,  wR=   0.45142,  Acormin=0.691,  Acormax=1.337, Acor_av=0.997
 F test:    Probability=0.000, F=     0.948
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25542,  wR=   0.44958,  Acormin=0.683,  Acormax=1.358, Acor_av=0.993
 F test:    Probability=0.000, F=     0.964
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.23355,  wR=   0.40311,  Acormin=0.451,  Acormax=1.584, Acor_av=0.966
 F test:    Probability=1.000, F=     1.151
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23325,  wR=   0.39931,  Acormin=0.395,  Acormax=1.621, Acor_av=0.962
 F test:    Probability=0.516, F=     1.001
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.23336,  wR=   0.39725,  Acormin=0.372,  Acormax=1.668, Acor_av=0.936
 F test:    Probability=0.000, F=     0.998
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.21962,  wR=   0.36972,  Acormin=0.289,  Acormax=2.127, Acor_av=0.913
 F test:    Probability=0.999, F=     1.126
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.21694,  wR=   0.36609,  Acormin=0.268,  Acormax=2.143, Acor_av=0.909
 F test:    Probability=0.732, F=     1.024
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.22085,  wR=   0.36559,  Acormin=0.230,  Acormax=2.036, Acor_av=0.882
 F test:    Probability=0.000, F=     0.985
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28542,  wR=   0.42418,  Acormin=-0.280,  Acormax=1.746, Acor_av=0.622
 F test:    Probability=0.000, F=     0.588
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.26286,  wR=   0.37277,  Acormin=-0.075,  Acormax=1.882, Acor_av=0.699
 F test:    Probability=0.000, F=     0.694
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.30339,  wR=   0.40196,  Acormin=-0.244,  Acormax=1.682, Acor_av=0.574
 F test:    Probability=0.000, F=     0.520
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.22366,  wR=   0.33658,  Acormin=-0.005,  Acormax=0.171, Acor_av=0.059
 F test:    Probability=0.000, F=     0.955
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.22032,  wR=   0.33267,  Acormin=-0.002,  Acormax=0.172, Acor_av=0.060
 F test:    Probability=0.000, F=     0.980
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.21784,  wR=   0.33207,  Acormin=0.000,  Acormax=0.170, Acor_av=0.059
 F test:    Probability=0.000, F=     0.997

Final absorption model (ne=6, no=0):
   Rint=   0.21962, Acormin=0.289, Acormax=2.127, Acor_av=0.913

Combined refinement in use
Rint:    0.29751
There are 124 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00367
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 174 pars with 15225 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.50589
Using Levenberg-Marquardt:    0.00010
New wR=   0.22623
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27766 with corrections    0.17929
Rint for all data:        0.29751 with corrections    0.19805
10 observations identified as outliers and rejected
Cycle 2
wR=   0.20566
Using Levenberg-Marquardt:    0.00001
New wR=   0.19292
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26793 with corrections    0.15755
Rint for all data:        0.29751 with corrections    0.18395
5 observations identified as outliers and rejected
Cycle 3
wR=   0.18600
Using Levenberg-Marquardt:    0.00000
New wR=   0.18178
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26547 with corrections    0.15015
Rint for all data:        0.29751 with corrections    0.17859
1 observations identified as outliers and rejected
Cycle 4
wR=   0.18099
Using Levenberg-Marquardt:    0.00000
New wR=   0.18010
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26567 with corrections    0.14908
Rint for all data:        0.29751 with corrections    0.17831
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18010
Using Levenberg-Marquardt:    0.00000
New wR=   0.17987
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26567 with corrections    0.14888
Rint for all data:        0.29751 with corrections    0.17810
1 observations identified as outliers and rejected
Final wR=   0.17987
Final frame scales: Min=  0.6866 Max=  1.6040
Final detector scales: Min=  0.8871 Max=  1.0000
Final absorption correction factors: Amin=  0.1566 Amax=  1.6465
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-24239.1055 max=3437862.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=283.8882 max=38406.2031

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/12 frame:2/111
5614 reflections read from tmp file
1132 reflections are rejected (1123 as outliers, 9 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      7     16     11     10     15      7      8      4    200

Initial Chi^2=   2.81349
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.90726
Current error model SIG(F2)^2 = 376.11*I_RAW +  29.03*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97202
Current error model SIG(F2)^2 = 298.53*I_RAW +  77.01*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99539
Current error model SIG(F2)^2 = 279.35*I_RAW +  89.56*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99896
Current error model SIG(F2)^2 = 275.37*I_RAW +  92.94*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99975
Current error model SIG(F2)^2 = 274.42*I_RAW +  93.79*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99994
Current error model SIG(F2)^2 = 274.18*I_RAW +  94.01*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99994
Final error model SIG(F2)^2 = 274.18*I_RAW +  94.01*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3437862-    349055           561        778182.37          27.34     100.00
    349004-    152914           561        223862.34          13.44     100.00
    152860-     87488           561        112038.51           9.74      99.64
     87458-     50910           561         69205.38           6.82      97.33
     50878-     31474           561         40446.17           4.92      91.09
     31447-     18580           561         24451.60           3.71      63.99
     18577-      9738           561         13930.59           2.71      30.30
      9736-      4519           561          6902.38           1.67       3.21
      4511-      1152           561          2821.76           1.01       0.18
      1148-    -24239           565         -1970.21          -0.34       0.00
------------------------------------------------------------------------------------
   3437862-    -24239          5614        126895.21           7.10      58.53
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           561        381681.74          17.72       82.17
      1.87-      1.60           561        191518.61          10.94       74.69
      1.60-      1.34           561        201549.20           9.82       76.11
      1.34-      1.22           561         88927.62           6.44       62.92
      1.22-      1.10           561        138693.61           8.38       74.33
      1.10-      1.02           561         90488.09           6.10       69.88
      1.02-      0.93           561         59138.24           3.74       46.88
      0.93-      0.87           561         44422.23           3.06       40.46
      0.87-      0.82           561         44965.65           2.79       32.62
      0.82-      0.71           565         28270.29           2.01       25.49
------------------------------------------------------------------------------------
      6.42-      0.71          5614        126895.21           7.10       58.53
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           561        381681.74          17.72       82.17
      6.42-      1.60          1122        286600.17          14.33       78.43
      6.42-      1.34          1683        258249.85          12.82       77.66
      6.42-      1.22          2244        215919.29          11.23       73.98
      6.42-      1.10          2805        200474.15          10.66       74.05
      6.42-      1.02          3366        182143.14           9.90       73.35
      6.42-      0.93          3927        164571.01           9.02       69.57
      6.42-      0.87          4488        149552.42           8.27       65.93
      6.42-      0.82          5049        137931.66           7.66       62.23
      6.42-      0.71          5614        126895.21           7.10       58.53
------------------------------------------------------------------------------------
      6.42-      0.71          5614        126895.21           7.10       58.53
 
Scale applied to data: s=0.291 (maximum obs:3437862.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.178; Rsigma      0.084:  data 5614  -> merged 287
With outlier rejection...
Rint      0.161; Rsigma      0.084:  data 5565  -> merged 287
Rejected total: 49, method kkm 28, method Blessing 21

Completeness
direct cell (a, b, c) = (3.869, 3.869, 12.865), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713936, 6.432419


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.91 -    1.87       20       21    31.40    95.24      628
   1.85 -    1.44       21       21    38.29   100.00      804
   1.44 -    1.24       21       21    30.43   100.00      639
   1.23 -    1.14       21       21    28.00   100.00      588
   1.12 -    1.04       21       21    25.24   100.00      530
   1.04 -    0.96       21       21    21.29   100.00      447
   0.96 -    0.92       21       21    18.19   100.00      382
   0.92 -    0.88       21       21    18.14   100.00      381
   0.88 -    0.85       21       21    16.10   100.00      338
   0.85 -    0.80       29       29    16.14   100.00      468
 ---------------------------------------------------------------
  12.91 -    0.80      217      218    23.99    99.54     5205
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:30:12 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.866633   3.870792  12.863867  90.0064  90.0432  89.9803 

    5565 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.02


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2778   2790   2748   2783   4158   3712   3730   5565


N (int>3sigma) =      0   1610   1645   1745   1441   2500   2154   2166   3250


Mean intensity =    0.0   37.5   37.2   25.5   16.6   33.4   37.1   36.8   36.5


Mean int/sigma =    0.0    7.3    7.3    6.4    4.6    7.0    7.0    7.0    7.0

Lattice type: P chosen          Volume:       192.53

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.867    3.871   12.864   89.99   89.96   89.98 

Niggli form:     a.a =    14.951      b.b =    14.983      c.c =   165.479
                 b.c =     0.006      a.c =     0.038      a.b =     0.005 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.050    TETRAGONAL P-lattice R(int) = 0.161 [  5278] Vol =    192.5
Cell:    3.867   3.871  12.864   89.99   89.96   89.98    Volume:       192.53
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.051  ORTHORHOMBIC C-lattice R(int) = 0.161 [  5234] Vol =    385.1
Cell:    5.472   5.470  12.864   90.03   89.96   89.94    Volume:       385.07
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.038  ORTHORHOMBIC P-lattice R(int) = 0.159 [  5212] Vol =    192.5
Cell:    3.867   3.871  12.864   89.99   89.96   89.98    Volume:       192.53
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.045    MONOCLINIC C-lattice R(int) = 0.160 [  5000] Vol =    192.5
Cell:    5.472   5.470  12.864   90.03   90.04   90.06    Volume:       385.07
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.046    MONOCLINIC C-lattice R(int) = 0.160 [  5000] Vol =    192.5
Cell:    5.472   5.470  12.864   89.97   90.04   89.94    Volume:       385.07
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.008    MONOCLINIC P-lattice R(int) = 0.159 [  4981] Vol =    192.5
Cell:    3.867   3.871  12.864   90.01   90.04   89.98    Volume:       192.53
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.038    MONOCLINIC P-lattice R(int) = 0.158 [  5023] Vol =    192.5
Cell:    3.867  12.864   3.871   89.99   90.02   90.04    Volume:       192.53
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.038    MONOCLINIC P-lattice R(int) = 0.158 [  4978] Vol =    192.5
Cell:    3.871   3.867  12.864   90.04   90.01   89.98    Volume:       192.53
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.155 [  4582] Vol =    192.5
Cell:    3.867   3.871  12.864   89.99   89.96   89.98    Volume:       192.53
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2778   2790   2748   2783   4158   3730   3712   5565


N (int>3sigma) =      0   1610   1645   1745   1441   2500   2166   2154   3250


Mean intensity =    0.0   37.5   37.2   25.5   16.6   33.4   36.8   37.1   36.5


Mean int/sigma =    0.0    7.3    7.3    6.4    4.6    7.0    7.0    7.0    7.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.032 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        68   107   143    40   917   867   872   602
 N I>3s   41    65     0     0   656   543   513   348
 <I>    68.1  67.1   0.1  -0.2  34.0  42.2  21.5  31.9
 <I/s>   9.0   9.6   0.3   0.1   8.5   8.6   5.5   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.161     5146
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.161     5220

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.866633   3.870792  12.863867  89.9936  89.9568  89.9803
ZERR    1.00   0.000473   0.000494   0.001665   0.0104   0.0102   0.0101
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2689116-  256056      741      715       28   25.5    658646.70    24.41    0.132    0.181
   255250-  101303      628      620       28   22.1    168576.43    11.71    0.168    0.228
   100847-   68754      692      687       28   24.5     87200.26     8.01    0.215    0.303
    67334-   39059      488      486       28   17.4     50015.62     5.66    0.210    0.248
    38549-   25719      582      581       28   20.8     31923.54     3.88    0.312    0.372
    25366-   15014      515      515       28   18.4     20167.03     3.31    0.292    0.390
    14926-    8009      510      508       28   18.1     11344.09     2.28    0.342    0.474
     7989-    4452      395      392       28   14.0      5777.66     1.36    0.444    0.631
     4023-    1164      559      558       28   19.9      2446.55     0.75    0.716    1.537
     1081-   -8382      504      503       35   14.4      -142.25     0.10    0.987    3.366
------------------------------------------------------------------------------------------
  2689116-   -8382     5614     5565      287   19.4    125412.18     7.02    0.161    0.224
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      921      913       28            32.6    319936.85    15.62    0.127    0.174     0.041
1.67-1.28      976      970       28            34.6    153667.67     8.48    0.144    0.164     0.070
1.27-1.12      815      802       28            28.6    122635.59     7.40    0.182    0.251     0.090
1.11-1.02      708      704       28            25.1     88208.02     6.14    0.204    0.275     0.120
1.01-0.93      521      520       28            18.6     62820.88     3.86    0.265    0.362     0.154
0.93-0.88      514      508       28            18.1     40261.91     2.97    0.240    0.324     0.220
0.88-0.84      457      452       28            16.1     51889.33     3.14    0.173    0.200     0.176
0.84-0.78      412      412       28            14.7     28358.08     1.98    0.257    0.366     0.271
0.78-0.76      170      166       29             5.7     28506.88     2.10    0.338    0.350     0.310
0.76-0.71      120      118       34             3.5     28110.84     2.10    0.271    0.310     0.308
------------------------------------------------------------------------------------------------------
 inf-0.71     5614     5565      287            19.4    125412.18     7.02    0.161    0.224     0.084
 inf-0.80     5248     5205      217            24.0    132293.64     7.37    0.159    0.217     0.080
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      913       29       28   96.6     32.6    319936.85    83.87    0.127    0.008
1.67-1.28      970       28       28  100.0     34.6    153667.67    43.98    0.144    0.013
1.27-1.12      802       28       28  100.0     28.6    122635.59    35.01    0.182    0.019
1.11-1.02      704       28       28  100.0     25.1     88208.02    28.26    0.204    0.026
1.01-0.93      520       28       28  100.0     18.6     62820.88    16.02    0.265    0.036
0.93-0.88      508       28       28  100.0     18.1     40261.91    11.84    0.240    0.057
0.88-0.84      452       28       28  100.0     16.1     51889.33    11.46    0.173    0.039
0.84-0.78      412       28       28  100.0     14.7     28358.08     7.78    0.257    0.082
0.78-0.76      166       29       29  100.0      5.7     28506.88     5.05    0.338    0.143
0.76-0.71      118       51       34   66.7      3.5     28110.84     4.25    0.271    0.171
--------------------------------------------------------------------------------------------
 inf-0.71     5565      305      287   94.1     19.4    125412.18    34.37    0.161    0.028
 inf-0.80     5205      218      217   99.5     24.0    132293.64    36.39    0.159    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095095    0.057476   -0.043838   (  0.000021    0.000021    0.000007 )
      -0.067739   -0.138668   -0.029754   (  0.000024    0.000023    0.000008 )
      -0.141489    0.105100   -0.015273   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033651   -0.000012    0.000008   (  0.000008    0.000006    0.000002 )
      -0.000012    0.033578    0.000001   (  0.000006    0.000008    0.000002 )
       0.000008    0.000001    0.003040   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095095    0.057476   -0.043838   (  0.000021    0.000021    0.000007 )
      -0.067739   -0.138668   -0.029754   (  0.000024    0.000023    0.000008 )
      -0.141489    0.105100   -0.015273   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033624    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033624    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8666(5)  3.8708(5) 12.8639(17)       
      90.006(10) 90.043(10) 89.980(10)  
      V = 192.53(4) 
    unit cell:
       3.8686(2)  3.8686(2) 12.8648(16)       
      90.0       90.0       90.0        
      V = 192.53(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
Run 12 Omega scan: (-66.000 - 34.000,100 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-3316.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-3570.1769 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3292
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29361.5117
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      732    2030    2998    3700    4188    5606    7576    9512   10668   11162   11228
Percent      6.5    18.1    26.7    33.0    37.3    49.9    67.5    84.7    95.0    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5612     99.93 (completely separated)
 10- 20            4      0.07
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5616    100.00%
Overall                   0.07% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    399828           561        982319.25          69.01     100.00
    399402-    177515           561        267218.89          34.74     100.00
    177381-    104466           561        136123.12          22.16     100.00
    104293-     59846           561         79368.07          15.36     100.00
     59789-     35541           561         45986.01          10.19     100.00
     35531-     19698           561         27062.07           6.81      94.65
     19674-     10157           561         14562.86           3.89      54.37
     10111-      5092           561          7446.45           2.19      19.79
      5092-      1314           561          3182.57           0.96       2.14
      1311-    -23949           565         -1778.58          -0.30       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          5614        156036.55          16.49      67.05
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           561        476040.70          43.73       85.74
      1.87-      1.60           561        231943.00          26.43       81.11
      1.60-      1.34           561        242861.64          23.36       85.38
      1.34-      1.22           561        107314.04          14.89       71.12
      1.22-      1.10           561        172566.01          19.78       80.04
      1.10-      1.02           561        113528.39          13.69       82.89
      1.02-      0.93           561         70925.36           7.86       56.15
      0.93-      0.87           561         52468.04           6.24       47.42
      0.87-      0.82           561         58969.01           5.45       45.81
      0.82-      0.71           565         34615.05           3.55       35.04
------------------------------------------------------------------------------------
      6.42-      0.71          5614        156036.55          16.49       67.05
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:30:13 2017
Sorting 5614 observations
91 unique observations with >     7.00 F2/sig(F2)
5614 observations in 12 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      72     935
   12       2      96    1030
Total number of frames 1030
Maximum number of 91 frame scales suggested for reliable scaling
Glued frame scales: 12 frame = 1 scale
5614 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       8      19
    3       0       9      29
    4       0       5      35
    5       0       5      41
    6       0       8      50
    7       0       8      59
    8       0       8      68
    9       0       4      73
   10       0       5      79
   11       0       6      86
   12       0       8      95
Total number of frames 95
Number of detector regions 16
Observations within the detector region: min=185 (region #14), max=524 (region #7), average=350.9
2980 observations >     7.00 F2/sig(F2)
2980 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       8      19
    3       0       9      29
    4       0       5      35
    5       0       5      41
    6       0       8      50
    7       0       8      59
    8       0       8      68
    9       0       4      73
   10       0       5      79
   11       0       6      86
   12       0       8      95
Total number of frames 95
Observations within the detector region: min=101 (region #14), max=275 (region #7), average=186.3
Removing 'redundancy=1' reflections
Average redundancy: 26.3 (Out of 2980 removed 3 = 2977, unique = 113)
2977 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       8      19
    3       0       9      29
    4       0       5      35
    5       0       5      41
    6       0       8      50
    7       0       8      59
    8       0       8      68
    9       0       4      73
   10       0       5      79
   11       0       6      86
   12       0       8      95
Total number of frames 95
Observations within the detector region: min=101 (region #14), max=275 (region #7), average=186.1
113 unique data precomputed (should be 113)
113 unique data with 2977 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 26.3 (Out of 2977 removed 0 = 2977, unique = 113)
113 unique data precomputed (should be 113)
113 unique data with 2977 observations
RMS deviation of equivalent data = 0.50803
Rint = 0.27836
13 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.25117,  wR=   0.47007
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.25691,  wR=   0.44788,  Acormin=0.697,  Acormax=1.332, Acor_av=0.997
 F test:    Probability=0.000, F=     0.954
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25469,  wR=   0.44614,  Acormin=0.687,  Acormax=1.352, Acor_av=0.994
 F test:    Probability=0.000, F=     0.970
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.23328,  wR=   0.40206,  Acormin=0.466,  Acormax=1.578, Acor_av=0.965
 F test:    Probability=1.000, F=     1.154
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23242,  wR=   0.39826,  Acormin=0.409,  Acormax=1.622, Acor_av=0.961
 F test:    Probability=0.567, F=     1.006
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.23196,  wR=   0.39612,  Acormin=0.387,  Acormax=1.656, Acor_av=0.936
 F test:    Probability=0.582, F=     1.008
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.21967,  wR=   0.36947,  Acormin=0.263,  Acormax=2.134, Acor_av=0.912
 F test:    Probability=0.999, F=     1.123
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.21671,  wR=   0.36575,  Acormin=0.266,  Acormax=2.151, Acor_av=0.908
 F test:    Probability=0.756, F=     1.026
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.22060,  wR=   0.36516,  Acormin=0.236,  Acormax=2.047, Acor_av=0.882
 F test:    Probability=0.000, F=     0.988
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28517,  wR=   0.42362,  Acormin=-0.300,  Acormax=1.743, Acor_av=0.620
 F test:    Probability=0.000, F=     0.589
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.26438,  wR=   0.37338,  Acormin=-0.082,  Acormax=1.873, Acor_av=0.697
 F test:    Probability=0.000, F=     0.686
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.30506,  wR=   0.40304,  Acormin=-0.252,  Acormax=1.670, Acor_av=0.571
 F test:    Probability=0.000, F=     0.515
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.22451,  wR=   0.33767,  Acormin=-0.004,  Acormax=0.169, Acor_av=0.058
 F test:    Probability=0.000, F=     0.948
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.22097,  wR=   0.33365,  Acormin=-0.001,  Acormax=0.169, Acor_av=0.059
 F test:    Probability=0.000, F=     0.975
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.21854,  wR=   0.33282,  Acormin=0.000,  Acormax=0.167, Acor_av=0.059
 F test:    Probability=0.000, F=     0.991

Final absorption model (ne=6, no=0):
   Rint=   0.21967, Acormin=0.263, Acormax=2.134, Acor_av=0.912

Combined refinement in use
Rint:    0.29825
There are 95 active scales (one needs to be fixed)
Refinement control: frame scale #24 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00367
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 145 pars with 10585 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.50803
Using Levenberg-Marquardt:    0.00010
New wR=   0.23362
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27836 with corrections    0.18282
Rint for all data:        0.29825 with corrections    0.20181
8 observations identified as outliers and rejected
Cycle 2
wR=   0.21337
Using Levenberg-Marquardt:    0.00001
New wR=   0.19674
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27119 with corrections    0.16137
Rint for all data:        0.29825 with corrections    0.18485
4 observations identified as outliers and rejected
Cycle 3
wR=   0.18989
Using Levenberg-Marquardt:    0.00000
New wR=   0.18600
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26996 with corrections    0.15588
Rint for all data:        0.29825 with corrections    0.18164
2 observations identified as outliers and rejected
Cycle 4
wR=   0.18588
Using Levenberg-Marquardt:    0.00000
New wR=   0.18498
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27076 with corrections    0.15581
Rint for all data:        0.29825 with corrections    0.18206
1 observations identified as outliers and rejected
Cycle 5
wR=   0.18332
Using Levenberg-Marquardt:    0.00000
New wR=   0.18289
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27035 with corrections    0.15466
Rint for all data:        0.29825 with corrections    0.18135
1 observations identified as outliers and rejected
Final wR=   0.18289
Final frame scales: Min=  0.7392 Max=  1.4999
Final detector scales: Min=  0.8864 Max=  1.0000
Final absorption correction factors: Amin=  0.1369 Amax=  1.5704
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-21853.5410 max=3450105.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=272.4512 max=47427.4961

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/12 frame:2/111
5614 reflections read from tmp file
1133 reflections are rejected (1130 as outliers, 3 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      5      4      5      8     10     11      2      5    156

Initial Chi^2=   2.76140
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.91563
Current error model SIG(F2)^2 = 393.95*I_RAW +  15.27*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.96656
Current error model SIG(F2)^2 = 318.91*I_RAW +  61.46*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99376
Current error model SIG(F2)^2 = 294.91*I_RAW +  76.71*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99844
Current error model SIG(F2)^2 = 289.25*I_RAW +  81.42*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99958
Current error model SIG(F2)^2 = 287.73*I_RAW +  82.77*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99988
Current error model SIG(F2)^2 = 287.31*I_RAW +  83.15*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99988
Final error model SIG(F2)^2 = 287.31*I_RAW +  83.15*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3450105-    341712           561        771708.91          26.70     100.00
    340148-    150319           561        221418.20          13.11      99.82
    149798-     86886           561        110619.42           9.51      99.82
     86789-     50688           561         68529.06           6.71      96.97
     50643-     31031           561         39945.54           4.86      90.20
     30975-     18511           561         24087.80           3.66      62.21
     18496-      9610           561         13798.09           2.68      29.41
      9589-      4424           561          6819.98           1.68       3.39
      4420-      1156           561          2781.64           1.02       0.18
      1149-    -21854           565         -1948.90          -0.34       0.00
------------------------------------------------------------------------------------
   3450105-    -21854          5614        125684.97           6.95      58.16
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           561        379338.56          17.33       82.17
      1.87-      1.60           561        190604.10          10.71       74.33
      1.60-      1.34           561        200185.63           9.62       75.76
      1.34-      1.22           561         87901.33           6.32       62.75
      1.22-      1.10           561        136384.19           8.21       74.15
      1.10-      1.02           561         89009.88           5.99       69.34
      1.02-      0.93           561         58487.81           3.68       46.70
      0.93-      0.87           561         43707.58           3.01       39.93
      0.87-      0.82           561         44076.95           2.74       31.55
      0.82-      0.71           565         27851.22           1.98       25.13
------------------------------------------------------------------------------------
      6.42-      0.71          5614        125684.97           6.95       58.16
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           561        379338.56          17.33       82.17
      6.42-      1.60          1122        284971.33          14.02       78.25
      6.42-      1.34          1683        256709.43          12.55       77.42
      6.42-      1.22          2244        214507.41          10.99       73.75
      6.42-      1.10          2805        198882.76          10.44       73.83
      6.42-      1.02          3366        180570.62           9.69       73.08
      6.42-      0.93          3927        163130.22           8.83       69.31
      6.42-      0.87          4488        148202.39           8.11       65.64
      6.42-      0.82          5049        136632.89           7.51       61.85
      6.42-      0.71          5614        125684.97           6.95       58.16
------------------------------------------------------------------------------------
      6.42-      0.71          5614        125684.97           6.95       58.16
 
Scale applied to data: s=0.290 (maximum obs:3450105.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.181; Rsigma      0.085:  data 5614  -> merged 209
With outlier rejection...
Rint      0.167; Rsigma      0.085:  data 5580  -> merged 209
Rejected total: 34, method kkm 12, method Blessing 22

Completeness
direct cell (a, b, c) = (3.869, 3.869, 12.865), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713936, 6.432418


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.91 -    2.14       15       16    29.27    93.75      439
   2.08 -    1.60       16       16    46.63   100.00      746
   1.55 -    1.29       16       16    41.44   100.00      663
   1.29 -    1.18       16       16    39.56   100.00      633
   1.17 -    1.07       16       16    33.13   100.00      530
   1.06 -    0.97       16       16    35.00   100.00      560
   0.97 -    0.93       16       16    26.69   100.00      427
   0.93 -    0.88       16       16    23.56   100.00      377
   0.88 -    0.85       16       16    25.56   100.00      409
   0.84 -    0.80       19       19    22.84   100.00      434
 ---------------------------------------------------------------
  12.91 -    0.80      162      163    32.21    99.39     5218
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:30:12 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.866633   3.870792  12.863867  90.0064  90.0432  89.9803 

    5565 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    7.02


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2778   2790   2748   2783   4158   3712   3730   5565


N (int>3sigma) =      0   1610   1645   1745   1441   2500   2154   2166   3250


Mean intensity =    0.0   37.5   37.2   25.5   16.6   33.4   37.1   36.8   36.5


Mean int/sigma =    0.0    7.3    7.3    6.4    4.6    7.0    7.0    7.0    7.0

Lattice type: P chosen          Volume:       192.53

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.867    3.871   12.864   89.99   89.96   89.98 

Niggli form:     a.a =    14.951      b.b =    14.983      c.c =   165.479
                 b.c =     0.006      a.c =     0.038      a.b =     0.005 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.050    TETRAGONAL P-lattice R(int) = 0.161 [  5278] Vol =    192.5
Cell:    3.867   3.871  12.864   89.99   89.96   89.98    Volume:       192.53
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.051  ORTHORHOMBIC C-lattice R(int) = 0.161 [  5234] Vol =    385.1
Cell:    5.472   5.470  12.864   90.03   89.96   89.94    Volume:       385.07
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.038  ORTHORHOMBIC P-lattice R(int) = 0.159 [  5212] Vol =    192.5
Cell:    3.867   3.871  12.864   89.99   89.96   89.98    Volume:       192.53
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.045    MONOCLINIC C-lattice R(int) = 0.160 [  5000] Vol =    192.5
Cell:    5.472   5.470  12.864   90.03   90.04   90.06    Volume:       385.07
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.046    MONOCLINIC C-lattice R(int) = 0.160 [  5000] Vol =    192.5
Cell:    5.472   5.470  12.864   89.97   90.04   89.94    Volume:       385.07
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.008    MONOCLINIC P-lattice R(int) = 0.159 [  4981] Vol =    192.5
Cell:    3.867   3.871  12.864   90.01   90.04   89.98    Volume:       192.53
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.038    MONOCLINIC P-lattice R(int) = 0.158 [  5023] Vol =    192.5
Cell:    3.867  12.864   3.871   89.99   90.02   90.04    Volume:       192.53
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.038    MONOCLINIC P-lattice R(int) = 0.158 [  4978] Vol =    192.5
Cell:    3.871   3.867  12.864   90.04   90.01   89.98    Volume:       192.53
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.155 [  4582] Vol =    192.5
Cell:    3.867   3.871  12.864   89.99   89.96   89.98    Volume:       192.53
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2778   2790   2748   2783   4158   3730   3712   5565


N (int>3sigma) =      0   1610   1645   1745   1441   2500   2166   2154   3250


Mean intensity =    0.0   37.5   37.2   25.5   16.6   33.4   36.8   37.1   36.5


Mean int/sigma =    0.0    7.3    7.3    6.4    4.6    7.0    7.0    7.0    7.0


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.032 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        68   107   143    40   917   867   872   602
 N I>3s   41    65     0     0   656   543   513   348
 <I>    68.1  67.1   0.1  -0.2  34.0  42.2  21.5  31.9
 <I/s>   9.0   9.6   0.3   0.1   8.5   8.6   5.5   6.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.161     5146
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.161     5220

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.866633   3.870792  12.863867  89.9936  89.9568  89.9803
ZERR    1.00   0.000473   0.000494   0.001665   0.0104   0.0102   0.0101
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2632316-  236689      806      783       26   30.1    620906.70    23.09    0.141    0.190
   223206-   92477      808      802       26   30.8    138785.76    10.21    0.179    0.246
    92243-   45031      770      768       26   29.5     69920.88     6.70    0.227    0.308
    44799-   25169      766      765       26   29.4     33798.82     4.20    0.277    0.341
    23759-   11797      756      756       26   29.1     17416.22     3.06    0.308    0.420
    11603-    5036      507      506       26   19.5      7943.44     1.59    0.412    0.582
     4665-    1523      679      678       26   26.1      2937.68     0.90    0.658    1.247
     1227-   -8242      522      522       27   19.3       -84.35     0.12    0.994    3.137
------------------------------------------------------------------------------------------
  2632316-   -8242     5614     5580      209   26.7    124760.79     6.88    0.167    0.226
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      921      913       26            35.1    318325.00    15.26    0.134    0.178     0.042
1.67-1.26     1103     1099       26            42.3    141879.64     7.95    0.148    0.171     0.075
1.26-1.07      948      938       26            36.1    114391.62     6.96    0.188    0.265     0.096
1.07-0.94      833      831       26            32.0     85524.28     5.29    0.226    0.334     0.128
0.94-0.88      664      660       26            25.4     47684.01     3.27    0.240    0.298     0.198
0.87-0.81      646      644       26            24.8     41738.59     2.67    0.230    0.287     0.208
0.81-0.76      352      351       26            13.5     22765.38     1.68    0.350    0.482     0.323
0.76-0.71      147      144       27             5.3     34006.97     2.47    0.241    0.278     0.285
------------------------------------------------------------------------------------------------------
 inf-0.71     5614     5580      209            26.7    124760.79     6.88    0.167    0.226     0.085
 inf-0.80     5248     5218      162            32.2    131630.99     7.22    0.165    0.220     0.082
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      913       27       26   96.3     35.1    318325.00    83.04    0.134    0.008
1.67-1.26     1099       26       26  100.0     42.3    141879.64    48.95    0.148    0.013
1.26-1.07      938       26       26  100.0     36.1    114391.62    39.31    0.188    0.019
1.07-0.94      831       26       26  100.0     32.0     85524.28    29.07    0.226    0.026
0.94-0.88      660       26       26  100.0     25.4     47684.01    16.19    0.240    0.044
0.87-0.81      644       26       26  100.0     24.8     41738.59    12.29    0.230    0.042
0.81-0.76      351       26       26  100.0     13.5     22765.38     6.75    0.350    0.115
0.76-0.71      144       38       27   71.1      5.3     34006.97     6.40    0.241    0.140
--------------------------------------------------------------------------------------------
 inf-0.71     5580      221      209   94.6     26.7    124760.79    38.09    0.167    0.023
 inf-0.80     5218      163      162   99.4     32.2    131630.99    40.28    0.165    0.017
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC PROFFIT INFO: Meta algorithm block started

Process information (Mon May 08 21:30:44 2017)
ID: 2156; threads 26; handles 891; mem 411984.00 (811488.00)kB; time: 2d 22h 55m 27s

MEMORY INFO: Memory PF:979.0, Ph:994.0, V:794.0;  
MEMORY INFO: Process info - Handles: 892, Memory: PF:404.2,peak PF: 507.8, WS: 226.0, peak WS: 385.0
MEMORY INFO: RED G:3.2,H:77.4 (#1307),V:1.3
DC PROFFIT - Profile-fitting data reduction algorithm (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:35)
DC PROFFIT - Started at Mon May 08 21:30:44 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Output file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Data reduction with automatic settings
   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000021    0.000021    0.000007 )
      -0.061217   -0.141574   -0.029603   (  0.000024    0.000023    0.000008 )
      -0.144765    0.099426   -0.015623   (  0.000021    0.000021    0.000007 )
      3.86872 (    0.00047 )     3.86925 (    0.00050 )    12.88557 (    0.00167 )
     89.93104 (    0.01045 )    89.70881 (    0.01018 )    89.99474 (    0.01015 )
  V =       192.88
Selected cell (from UM rr/UM ttt/UM f):
11     3.8687     3.8692    12.8856    89.9310    89.7088    89.9947         tP
Cross checking gral lattice...
Lattice type P selected
Background parameters (old style):       25       25 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bg.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_lattice.dat)
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DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\expinfo\CaKFe4As4_S7_crystal.ini_report)
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DELETE INFO: Deleting skipregion txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif)
DELETE INFO: Deleting cif_od file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.cif_od)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_cover.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_rint.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_chi2bm.dat)
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DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.grl)
DELETE INFO: Deleting ins file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.ins)
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DELETE INFO: Deleting hkl file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hkl)
DELETE INFO: Deleting hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting p4p file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
DELETE INFO: Deleting rint file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint)
DELETE INFO: Deleting rint_redun file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.errmod)
Per-frame model refinement: ON
Single frame average background scaling: OFF
Dual wavelength al1-al2: ON 
2-cycle 3D peak analysis: ON
Background computed as FLOAT type: OFF
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Use JETSHADOW for masking shadowed areas: OFF

Space group determination with Gral
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2013)
PROFFITPEAK - Started at Mon May 08 21:30:44 2017
Experiment file name: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Maximum reflection width (in deg): 2.00
I/sigma threshold: 7.00

   UB - matrix:
       0.094397    0.060635   -0.043700   (  0.000021    0.000021    0.000007 )
      -0.061217   -0.141574   -0.029603   (  0.000024    0.000023    0.000008 )
      -0.144765    0.099426   -0.015623   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033651   -0.000012    0.000008   (  0.000008    0.000006    0.000002 )
      -0.000012    0.033578    0.000001   (  0.000006    0.000008    0.000002 )
       0.000008    0.000001    0.003040   (  0.000002    0.000002    0.000001 )
    unit cell:
       3.8687(5)  3.8692(5) 12.8856(17)       
      89.931(10) 89.709(10) 89.995(10)  
      V = 192.88(4) 
    unit cell:
       3.8686(2)  3.8686(2) 12.8648(16)       
      90.0       90.0       90.0        
      V = 192.53(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_1"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 2.47  |        18    |    1.119 ( 0.244)   |    0.745 ( 0.060)   |    3.170 ( 0.649)   |
  2.47- 1.87  |        18    |    1.375 ( 0.442)   |    0.721 ( 0.092)   |    3.312 ( 0.644)   |
  1.86- 1.67  |        18    |    1.583 ( 0.526)   |    0.739 ( 0.115)   |    2.750 ( 0.970)   |
  1.67- 1.60  |        18    |    1.405 ( 0.640)   |    0.683 ( 0.165)   |    2.447 ( 1.144)   |
  1.60- 1.36  |        18    |    1.671 ( 0.463)   |    0.713 ( 0.158)   |    3.195 ( 0.898)   |
  1.34- 1.23  |        18    |    1.634 ( 0.556)   |    0.696 ( 0.149)   |    2.829 ( 1.073)   |
  1.23- 1.17  |        18    |    1.723 ( 0.600)   |    0.669 ( 0.151)   |    2.774 ( 0.869)   |
  1.17- 1.10  |        18    |    1.527 ( 0.482)   |    0.636 ( 0.136)   |    2.780 ( 0.755)   |
  1.09- 0.96  |        18    |    1.588 ( 0.470)   |    0.668 ( 0.138)   |    2.318 ( 0.909)   |
  0.96- 0.76  |        20    |    1.965 ( 0.465)   |    0.694 ( 0.116)   |    1.833 ( 0.949)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.27- 0.76  |       182    |    1.563 ( 0.545)   |    0.696 ( 0.135)   |    2.731 ( 1.000)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 2 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_2"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.30  |        19    |    0.847 ( 0.115)   |    0.733 ( 0.079)   |    3.659 ( 0.826)   |
  2.30- 1.85  |        19    |    1.026 ( 0.226)   |    0.753 ( 0.118)   |    3.706 ( 0.751)   |
  1.85- 1.67  |        19    |    0.792 ( 0.181)   |    0.672 ( 0.127)   |    3.144 ( 0.954)   |
  1.67- 1.43  |        19    |    0.993 ( 0.162)   |    0.667 ( 0.116)   |    3.056 ( 0.984)   |
  1.43- 1.33  |        19    |    0.952 ( 0.202)   |    0.690 ( 0.150)   |    3.324 ( 0.862)   |
  1.28- 1.20  |        19    |    0.886 ( 0.186)   |    0.672 ( 0.093)   |    2.940 ( 1.131)   |
  1.17- 1.09  |        19    |    0.989 ( 0.234)   |    0.690 ( 0.114)   |    2.664 ( 1.130)   |
  1.09- 1.04  |        19    |    0.909 ( 0.302)   |    0.585 ( 0.086)   |    2.684 ( 0.916)   |
  1.04- 0.90  |        19    |    0.854 ( 0.186)   |    0.610 ( 0.106)   |    2.837 ( 0.948)   |
  0.90- 0.74  |        17    |    0.889 ( 0.161)   |    0.565 ( 0.074)   |    2.896 ( 0.756)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       188    |    0.914 ( 0.214)   |    0.665 ( 0.123)   |    3.093 ( 1.000)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 3 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_3"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.48  |        20    |    1.271 ( 0.291)   |    0.758 ( 0.078)   |    3.618 ( 0.778)   |
  2.47- 1.90  |        20    |    1.459 ( 0.447)   |    0.757 ( 0.124)   |    3.675 ( 0.821)   |
  1.87- 1.69  |        20    |    1.664 ( 0.524)   |    0.788 ( 0.128)   |    3.659 ( 0.865)   |
  1.68- 1.52  |        20    |    1.881 ( 0.526)   |    0.779 ( 0.126)   |    3.816 ( 0.789)   |
  1.52- 1.33  |        20    |    2.224 ( 0.628)   |    0.817 ( 0.139)   |    3.858 ( 0.840)   |
  1.33- 1.20  |        20    |    1.670 ( 0.404)   |    0.710 ( 0.139)   |    3.109 ( 1.337)   |
  1.20- 1.14  |        20    |    1.778 ( 0.559)   |    0.710 ( 0.138)   |    3.275 ( 0.973)   |
  1.14- 1.01  |        20    |    1.719 ( 0.616)   |    0.638 ( 0.138)   |    2.999 ( 1.267)   |
  1.00- 0.87  |        20    |    1.743 ( 0.488)   |    0.687 ( 0.138)   |    3.674 ( 1.173)   |
  0.86- 0.74  |        16    |    1.493 ( 0.443)   |    0.677 ( 0.194)   |    3.085 ( 1.032)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       196    |    1.694 ( 0.560)   |    0.733 ( 0.145)   |    3.485 ( 1.052)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 4 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_4"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        13    |    0.913 ( 0.110)   |    0.740 ( 0.067)   |    3.414 ( 0.654)   |
  2.47- 1.87  |        13    |    0.978 ( 0.169)   |    0.742 ( 0.101)   |    3.258 ( 0.781)   |
  1.85- 1.68  |        13    |    0.937 ( 0.139)   |    0.661 ( 0.115)   |    2.680 ( 0.964)   |
  1.67- 1.52  |        13    |    1.035 ( 0.170)   |    0.708 ( 0.129)   |    2.412 ( 0.990)   |
  1.52- 1.34  |        13    |    1.121 ( 0.163)   |    0.701 ( 0.132)   |    2.557 ( 1.204)   |
  1.34- 1.24  |        13    |    1.180 ( 0.176)   |    0.696 ( 0.139)   |    2.813 ( 0.896)   |
  1.23- 1.18  |        13    |    1.108 ( 0.188)   |    0.642 ( 0.087)   |    2.311 ( 0.983)   |
  1.18- 1.10  |        13    |    1.104 ( 0.164)   |    0.613 ( 0.068)   |    2.462 ( 0.985)   |
  1.10- 1.04  |        13    |    1.264 ( 0.139)   |    0.617 ( 0.103)   |    2.411 ( 0.785)   |
  1.04- 0.80  |        16    |    1.285 ( 0.151)   |    0.644 ( 0.140)   |    1.991 ( 0.953)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |       133    |    1.097 ( 0.201)   |    0.676 ( 0.121)   |    2.617 ( 1.020)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 5 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_5"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.51  |        12    |    1.040 ( 0.145)   |    0.752 ( 0.088)   |    3.496 ( 0.706)   |
  2.51- 1.91  |        12    |    1.331 ( 0.210)   |    0.778 ( 0.190)   |    3.094 ( 0.844)   |
  1.87- 1.71  |        12    |    1.382 ( 0.303)   |    0.700 ( 0.103)   |    3.158 ( 0.795)   |
  1.68- 1.60  |        12    |    1.431 ( 0.357)   |    0.654 ( 0.149)   |    3.099 ( 1.015)   |
  1.52- 1.36  |        12    |    1.578 ( 0.323)   |    0.711 ( 0.127)   |    3.711 ( 0.707)   |
  1.36- 1.23  |        12    |    1.695 ( 0.378)   |    0.714 ( 0.142)   |    2.757 ( 0.869)   |
  1.23- 1.14  |        12    |    1.545 ( 0.375)   |    0.639 ( 0.078)   |    2.595 ( 1.091)   |
  1.14- 1.04  |        12    |    1.625 ( 0.311)   |    0.699 ( 0.057)   |    2.794 ( 1.114)   |
  1.04- 0.91  |        12    |    1.383 ( 0.371)   |    0.590 ( 0.042)   |    2.183 ( 0.676)   |
  0.86- 0.74  |         7    |    1.393 ( 0.326)   |    0.575 ( 0.096)   |    3.361 ( 1.096)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.74  |       115    |    1.442 ( 0.365)   |    0.686 ( 0.131)   |    3.010 ( 0.997)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 6 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_6"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 2.47  |        17    |    1.431 ( 0.418)   |    0.721 ( 0.083)   |    3.228 ( 0.934)   |
  2.47- 1.93  |        17    |    1.738 ( 0.592)   |    0.766 ( 0.086)   |    3.697 ( 0.668)   |
  1.91- 1.71  |        17    |    2.043 ( 0.771)   |    0.772 ( 0.114)   |    2.896 ( 1.105)   |
  1.71- 1.60  |        17    |    1.977 ( 0.774)   |    0.717 ( 0.128)   |    3.398 ( 0.817)   |
  1.60- 1.34  |        17    |    1.823 ( 0.738)   |    0.715 ( 0.165)   |    2.747 ( 1.121)   |
  1.34- 1.23  |        17    |    2.121 ( 0.762)   |    0.779 ( 0.147)   |    3.160 ( 0.882)   |
  1.23- 1.15  |        17    |    2.001 ( 0.767)   |    0.700 ( 0.094)   |    2.541 ( 1.099)   |
  1.15- 1.04  |        17    |    1.730 ( 0.612)   |    0.737 ( 0.091)   |    2.861 ( 1.120)   |
  1.04- 0.91  |        17    |    1.613 ( 0.573)   |    0.710 ( 0.122)   |    3.041 ( 0.870)   |
  0.91- 0.74  |        17    |    1.448 ( 0.440)   |    0.700 ( 0.112)   |    2.705 ( 0.962)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.69- 0.74  |       170    |    1.793 ( 0.698)   |    0.732 ( 0.121)   |    3.027 ( 1.024)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 7 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_7"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.47  |        17    |    1.335 ( 0.424)   |    0.730 ( 0.067)   |    2.839 ( 0.629)   |
  2.46- 1.87  |        17    |    1.813 ( 0.421)   |    0.793 ( 0.076)   |    2.902 ( 1.074)   |
  1.87- 1.69  |        17    |    1.862 ( 0.488)   |    0.788 ( 0.118)   |    2.636 ( 0.910)   |
  1.68- 1.60  |        17    |    2.202 ( 0.451)   |    0.743 ( 0.118)   |    3.277 ( 0.625)   |
  1.60- 1.42  |        17    |    2.081 ( 0.557)   |    0.743 ( 0.148)   |    2.646 ( 1.225)   |
  1.37- 1.22  |        17    |    2.307 ( 0.699)   |    0.787 ( 0.103)   |    2.657 ( 1.057)   |
  1.22- 1.15  |        17    |    2.386 ( 0.594)   |    0.756 ( 0.160)   |    2.495 ( 1.061)   |
  1.14- 1.06  |        17    |    2.159 ( 0.574)   |    0.749 ( 0.065)   |    2.860 ( 0.750)   |
  1.04- 0.86  |        17    |    1.925 ( 0.610)   |    0.741 ( 0.103)   |    2.462 ( 1.010)   |
  0.86- 0.76  |        12    |    2.131 ( 0.492)   |    0.757 ( 0.118)   |    2.188 ( 1.156)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.76  |       165    |    2.017 ( 0.613)   |    0.759 ( 0.114)   |    2.712 ( 1.002)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 8 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_8"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.51  |        15    |    1.297 ( 0.300)   |    0.723 ( 0.104)   |    2.950 ( 0.664)   |
  2.48- 1.93  |        15    |    1.756 ( 0.392)   |    0.772 ( 0.095)   |    3.284 ( 0.624)   |
  1.92- 1.84  |        15    |    2.084 ( 0.525)   |    0.814 ( 0.121)   |    3.152 ( 0.998)   |
  1.83- 1.67  |        15    |    2.001 ( 0.603)   |    0.732 ( 0.170)   |    2.902 ( 1.208)   |
  1.67- 1.53  |        15    |    2.338 ( 0.548)   |    0.794 ( 0.108)   |    3.715 ( 0.450)   |
  1.53- 1.34  |        15    |    2.420 ( 0.457)   |    0.793 ( 0.175)   |    3.450 ( 0.758)   |
  1.34- 1.24  |        15    |    2.447 ( 0.651)   |    0.802 ( 0.129)   |    2.925 ( 1.295)   |
  1.23- 1.15  |        15    |    2.102 ( 0.703)   |    0.692 ( 0.138)   |    2.297 ( 1.092)   |
  1.15- 0.96  |        15    |    2.228 ( 0.636)   |    0.745 ( 0.154)   |    2.595 ( 0.952)   |
  0.96- 0.76  |        16    |    1.897 ( 0.561)   |    0.721 ( 0.156)   |    1.661 ( 0.969)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.76  |       151    |    2.056 ( 0.642)   |    0.758 ( 0.143)   |    2.885 ( 1.097)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 9 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_9"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 2.73  |         8    |    0.887 ( 0.069)   |    0.730 ( 0.064)   |    3.387 ( 1.198)   |
  2.51- 1.91  |         8    |    0.973 ( 0.163)   |    0.718 ( 0.064)   |    2.729 ( 0.488)   |
  1.91- 1.71  |         8    |    1.017 ( 0.219)   |    0.662 ( 0.127)   |    3.325 ( 0.650)   |
  1.71- 1.67  |         8    |    0.982 ( 0.300)   |    0.651 ( 0.151)   |    2.287 ( 1.240)   |
  1.60- 1.43  |         8    |    1.234 ( 0.298)   |    0.695 ( 0.085)   |    3.579 ( 1.442)   |
  1.43- 1.33  |         8    |    1.253 ( 0.404)   |    0.667 ( 0.130)   |    4.162 ( 1.288)   |
  1.33- 1.20  |         8    |    1.955 ( 0.576)   |    0.764 ( 0.121)   |    3.310 ( 0.468)   |
  1.20- 1.14  |         8    |    1.877 ( 0.529)   |    0.752 ( 0.197)   |    3.499 ( 1.499)   |
  1.14- 1.04  |         8    |    1.555 ( 0.457)   |    0.590 ( 0.069)   |    2.961 ( 1.664)   |
  1.04- 0.80  |        12    |    1.742 ( 0.814)   |    0.610 ( 0.122)   |    2.800 ( 1.099)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.70- 0.80  |        84    |    1.366 ( 0.600)   |    0.680 ( 0.132)   |    3.185 ( 1.272)   |

Optimal grid size for profile fitting: 11 x 11

*** 3D peak analysis started - run 10 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_10"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 2.52  |         7    |    1.543 ( 0.489)   |    0.792 ( 0.074)   |    1.955 ( 1.115)   |
  2.52- 2.30  |         7    |    1.894 ( 0.565)   |    0.756 ( 0.075)   |    2.909 ( 0.439)   |
  2.30- 1.94  |         7    |    1.985 ( 0.433)   |    0.773 ( 0.093)   |    2.859 ( 0.891)   |
  1.88- 1.69  |         7    |    2.415 ( 0.481)   |    0.802 ( 0.052)   |    2.780 ( 1.084)   |
  1.68- 1.60  |         7    |    2.268 ( 0.681)   |    0.753 ( 0.151)   |    2.892 ( 0.705)   |
  1.60- 1.44  |         7    |    2.268 ( 0.523)   |    0.707 ( 0.147)   |    2.740 ( 1.337)   |
  1.43- 1.34  |         7    |    1.957 ( 0.603)   |    0.629 ( 0.124)   |    1.895 ( 0.971)   |
  1.26- 1.14  |         7    |    2.077 ( 0.508)   |    0.720 ( 0.114)   |    2.133 ( 0.631)   |
  1.14- 1.10  |         7    |    2.157 ( 0.702)   |    0.759 ( 0.070)   |    1.653 ( 0.981)   |
  1.06- 0.91  |         8    |    1.894 ( 0.375)   |    0.722 ( 0.101)   |    1.975 ( 1.127)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.72- 0.91  |        71    |    2.044 ( 0.592)   |    0.741 ( 0.115)   |    2.374 ( 1.074)   |

Optimal grid size for profile fitting: 13 x 13

*** 3D peak analysis started - run 11 ***
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_11"

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.22- 2.73  |        10    |    1.725 ( 0.347)   |    0.727 ( 0.091)   |    2.826 ( 1.090)   |
  2.73- 2.13  |        10    |    2.080 ( 0.331)   |    0.744 ( 0.077)   |    2.528 ( 1.134)   |
  2.08- 1.85  |        10    |    2.305 ( 0.379)   |    0.795 ( 0.069)   |    2.622 ( 0.956)   |
  1.83- 1.66  |        10    |    2.977 ( 0.661)   |    0.768 ( 0.107)   |    2.493 ( 1.046)   |
  1.66- 1.48  |        10    |    2.392 ( 0.392)   |    0.725 ( 0.055)   |    2.677 ( 0.925)   |
  1.48- 1.34  |        10    |    2.992 ( 0.501)   |    0.793 ( 0.135)   |    2.662 ( 0.965)   |
  1.34- 1.23  |        10    |    2.805 ( 0.907)   |    0.744 ( 0.147)   |    2.364 ( 1.205)   |
  1.21- 1.17  |        10    |    2.933 ( 0.937)   |    0.710 ( 0.098)   |    1.770 ( 1.136)   |
  1.15- 1.07  |        10    |    2.996 ( 0.929)   |    0.760 ( 0.126)   |    2.312 ( 1.075)   |
  1.06- 0.80  |         7    |    2.748 ( 0.504)   |    0.727 ( 0.125)   |    2.214 ( 1.100)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.22- 0.80  |        97    |    2.590 ( 0.770)   |    0.750 ( 0.110)   |    2.454 ( 1.104)   |

Optimal grid size for profile fitting: 15 x 15

*** 3D peak analysis started - run 12 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=88, end=112,
BACKGROUND INFO: Creating background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_88.img
BACKGROUND INFO: Creating background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_88.img
BACKGROUND INFO: Creating background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_88.rpb
PROFFITPEAK info: 589 peaks in the peak location table
UB fit with 188 obs out of 217 (total:217,skipped:0) (86.64%)
   UB - matrix:
       0.095853    0.057171   -0.043567   (  0.000128    0.000111    0.000039 )
      -0.067256   -0.138781   -0.029597   (  0.000125    0.000108    0.000038 )
      -0.140839    0.104904   -0.015622   (  0.000127    0.000111    0.000039 )
   M - matrix:
       0.033547    0.000039    0.000015   (  0.000046    0.000031    0.000010 )
       0.000039    0.033533   -0.000022   (  0.000031    0.000040    0.000009 )
       0.000015   -0.000022    0.003018   (  0.000010    0.000009    0.000004 )
    unit cell:
       3.873(3)  3.873(2) 12.911(9)       
      89.87(5)  90.08(5)  90.07(5)  
      V = 193.7(2) 
UB fit with 188 obs out of 217 (total:217,skipped:0) (86.64%)
   UB - matrix:
       0.095853    0.057171   -0.043567   (  0.000128    0.000111    0.000039 )
      -0.067256   -0.138781   -0.029597   (  0.000125    0.000108    0.000038 )
      -0.140839    0.104904   -0.015622   (  0.000127    0.000111    0.000039 )
   M - matrix:
       0.033547    0.000039    0.000015   (  0.000046    0.000031    0.000010 )
       0.000039    0.033533   -0.000022   (  0.000031    0.000040    0.000009 )
       0.000015   -0.000022    0.003018   (  0.000010    0.000009    0.000004 )
    unit cell:
       3.873(3)  3.873(2) 12.911(9)       
      89.87(5)  90.08(5)  90.07(5)  
      V = 193.7(2) 
OTKP changes: 91 1 1 1 
OTKP changes: 91 1 1 1 
OTKP changes: 91 1 1 1 
   UB - matrix:
       0.095570    0.057248   -0.043573   (  0.000117    0.000101    0.000039 )
      -0.067541   -0.138599   -0.029584   (  0.000110    0.000095    0.000036 )
      -0.140851    0.105000   -0.015604   (  0.000114    0.000098    0.000037 )
   M - matrix:
       0.033534    0.000043    0.000032   (  0.000042    0.000027    0.000009 )
       0.000043    0.033512   -0.000033   (  0.000027    0.000035    0.000009 )
       0.000032   -0.000033    0.003017   (  0.000009    0.000009    0.000004 )
UB fit with 200 obs out of 217 (total:217,skipped:0) (92.17%)
    unit cell:
       3.873(2)  3.875(2) 12.913(8)       
      89.81(5)  90.18(5)  90.07(5)  
      V = 193.8(2) 
UB fit with 200 obs out of 217 (total:217,skipped:0) (92.17%)
   UB - matrix:
       0.095570    0.057248   -0.043573   (  0.000117    0.000101    0.000039 )
      -0.067541   -0.138599   -0.029584   (  0.000110    0.000095    0.000036 )
      -0.140851    0.105000   -0.015604   (  0.000114    0.000098    0.000037 )
   M - matrix:
       0.033534    0.000043    0.000032   (  0.000042    0.000027    0.000009 )
       0.000043    0.033512   -0.000033   (  0.000027    0.000035    0.000009 )
       0.000032   -0.000033    0.003017   (  0.000009    0.000009    0.000004 )
    unit cell:
       3.873(2)  3.875(2) 12.913(8)       
      89.81(5)  90.18(5)  90.07(5)  
      V = 193.8(2) 
OTKP changes: 90 1 1 1 
OTKP changes: 90 1 1 1 
OTKP changes: 90 1 1 1 
   UB - matrix:
       0.095570    0.057249   -0.043573   (  0.000117    0.000101    0.000039 )
      -0.067540   -0.138594   -0.029582   (  0.000110    0.000095    0.000036 )
      -0.140850    0.105000   -0.015604   (  0.000114    0.000098    0.000037 )
   M - matrix:
       0.033534    0.000043    0.000032   (  0.000042    0.000027    0.000009 )
       0.000043    0.033511   -0.000033   (  0.000027    0.000035    0.000009 )
       0.000032   -0.000033    0.003017   (  0.000009    0.000009    0.000004 )
UB fit with 200 obs out of 217 (total:217,skipped:0) (92.17%)
    unit cell:
       3.873(2)  3.875(2) 12.913(8)       
      89.81(5)  90.18(5)  90.07(5)  
      V = 193.8(2) 
217 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_peakhunt_12"
Run 12 Omega scan: (-66.000 - 46.000,112 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 741 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   UB - matrix:
       0.095570    0.057249   -0.043573   (  0.000117    0.000101    0.000039 )
      -0.067540   -0.138594   -0.029582   (  0.000110    0.000095    0.000036 )
      -0.140850    0.105000   -0.015604   (  0.000114    0.000098    0.000037 )
   M - matrix:
       0.033534    0.000043    0.000032   (  0.000042    0.000027    0.000009 )
       0.000043    0.033511   -0.000033   (  0.000027    0.000035    0.000009 )
       0.000032   -0.000033    0.003017   (  0.000009    0.000009    0.000004 )
UB fit with 200 obs out of 217 (total:217,skipped:0) (92.17%)
    unit cell:
       3.873(2)  3.875(2) 12.913(8)       
      89.81(5)  90.18(5)  90.07(5)  
      V = 193.8(2) 
MODEL LIST INFO: Indexation after per-frame refinement
   UB - matrix:
       0.095570    0.057249   -0.043573   (  0.000117    0.000101    0.000039 )
      -0.067540   -0.138594   -0.029582   (  0.000110    0.000095    0.000036 )
      -0.140850    0.105000   -0.015604   (  0.000114    0.000098    0.000037 )
   M - matrix:
       0.033534    0.000043    0.000032   (  0.000042    0.000027    0.000009 )
       0.000043    0.033511   -0.000033   (  0.000027    0.000035    0.000009 )
       0.000032   -0.000033    0.003017   (  0.000009    0.000009    0.000004 )
UB fit with 200 obs out of 217 (total:217,skipped:0) (92.17%)
    unit cell:
       3.873(2)  3.875(2) 12.913(8)       
      89.81(5)  90.18(5)  90.07(5)  
      V = 193.8(2) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=88, end=112,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_88.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_88.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_88.rpb
99 of 303 peaks identified as outliers and rejected
204 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
204 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12.tabbin file
204 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.28- 2.47  |        20    |    0.960 ( 0.142)   |    0.730 ( 0.063)   |    3.471 ( 0.907)   |
  2.47- 1.91  |        20    |    1.173 ( 0.248)   |    0.770 ( 0.115)   |    3.153 ( 0.781)   |
  1.87- 1.71  |        20    |    1.249 ( 0.296)   |    0.738 ( 0.129)   |    2.797 ( 0.927)   |
  1.71- 1.60  |        20    |    1.341 ( 0.310)   |    0.694 ( 0.154)   |    3.113 ( 1.009)   |
  1.60- 1.38  |        20    |    1.409 ( 0.302)   |    0.704 ( 0.159)   |    3.158 ( 0.839)   |
  1.37- 1.28  |        20    |    1.331 ( 0.328)   |    0.684 ( 0.144)   |    2.944 ( 0.988)   |
  1.28- 1.18  |        20    |    1.362 ( 0.249)   |    0.678 ( 0.114)   |    2.976 ( 0.908)   |
  1.18- 1.06  |        20    |    1.543 ( 0.301)   |    0.724 ( 0.160)   |    2.749 ( 1.132)   |
  1.06- 0.99  |        20    |    1.657 ( 0.245)   |    0.773 ( 0.146)   |    3.271 ( 0.945)   |
  0.97- 0.76  |        24    |    1.494 ( 0.284)   |    0.706 ( 0.136)   |    3.091 ( 1.002)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.28- 0.76  |       204    |    1.354 ( 0.332)   |    0.720 ( 0.139)   |    3.073 ( 0.971)   |

Optimal grid size for profile fitting: 13 x 13

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
UB fit with 204 obs out of 204 (total:204,skipped:0) (100.00%)
   UB - matrix:
       0.095087    0.057105   -0.043682   (  0.000041    0.000045    0.000012 )
      -0.067933   -0.138847   -0.029648   (  0.000043    0.000047    0.000013 )
      -0.140905    0.105087   -0.015513   (  0.000045    0.000050    0.000013 )
   M - matrix:
       0.033511    0.000055    0.000046   (  0.000016    0.000012    0.000003 )
       0.000055    0.033583   -0.000008   (  0.000012    0.000018    0.000003 )
       0.000046   -0.000008    0.003028   (  0.000003    0.000003    0.000001 )
    unit cell:
       3.8747(9)  3.8706(10) 12.891(3)       
      89.953(19) 90.264(19)  90.09(2)  
      V = 193.32(8) 
OTKP changes: 204 1 1 1 
OTKP changes: 204 1 1 1 
   No constraint
   UB - matrix:
       0.094961    0.057064   -0.043608   (  0.000039    0.000043    0.000012 )
      -0.067773   -0.138631   -0.029600   (  0.000043    0.000047    0.000013 )
      -0.140677    0.104888   -0.015512   (  0.000045    0.000050    0.000013 )
   M - matrix:
       0.033401    0.000059    0.000047   (  0.000016    0.000012    0.000003 )
       0.000059    0.033476   -0.000012   (  0.000012    0.000018    0.000003 )
       0.000047   -0.000012    0.003018   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.094961    0.057064   -0.043608   (  0.000039    0.000043    0.000012 )
      -0.067773   -0.138631   -0.029600   (  0.000043    0.000047    0.000013 )
      -0.140677    0.104888   -0.015512   (  0.000045    0.000050    0.000013 )
   M - matrix:
       0.033498    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033498    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003027   (  0.000000    0.000000    0.000001 )
UB fit with 204 obs out of 204 (total:204,skipped:0) (100.00%)
    unit cell:
       3.8811(9)  3.8767(10) 12.911(3)       
      89.931(19) 90.270(19)  90.10(2)  
      V = 194.25(8) 
    unit cell:
       3.8795(3)  3.8795(3) 12.9065(14)       
      90.0       90.0       90.0        
      V = 194.25(3) 

*** 3D peak analysis started - run 12 (2nd cycle) ***
Run 12 Omega scan: (-66.000 - 46.000,112 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 741 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094961    0.057064   -0.043608   (  0.000039    0.000043    0.000012 )
      -0.067773   -0.138631   -0.029600   (  0.000043    0.000047    0.000013 )
      -0.140677    0.104888   -0.015512   (  0.000045    0.000050    0.000013 )
   M - matrix:
       0.033401    0.000059    0.000047   (  0.000016    0.000012    0.000003 )
       0.000059    0.033476   -0.000012   (  0.000012    0.000018    0.000003 )
       0.000047   -0.000012    0.003018   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.094961    0.057064   -0.043608   (  0.000039    0.000043    0.000012 )
      -0.067773   -0.138631   -0.029600   (  0.000043    0.000047    0.000013 )
      -0.140677    0.104888   -0.015512   (  0.000045    0.000050    0.000013 )
   M - matrix:
       0.033498    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033498    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003027   (  0.000000    0.000000    0.000001 )
UB fit with 204 obs out of 204 (total:204,skipped:0) (100.00%)
    unit cell:
       3.8811(9)  3.8767(10) 12.911(3)       
      89.931(19) 90.270(19)  90.10(2)  
      V = 194.25(8) 
    unit cell:
       3.8795(3)  3.8795(3) 12.9065(14)       
      90.0       90.0       90.0        
      V = 194.25(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094961    0.057064   -0.043608   (  0.000039    0.000043    0.000012 )
      -0.067773   -0.138631   -0.029600   (  0.000043    0.000047    0.000013 )
      -0.140677    0.104888   -0.015512   (  0.000045    0.000050    0.000013 )
   M - matrix:
       0.033401    0.000059    0.000047   (  0.000016    0.000012    0.000003 )
       0.000059    0.033476   -0.000012   (  0.000012    0.000018    0.000003 )
       0.000047   -0.000012    0.003018   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.094961    0.057064   -0.043608   (  0.000039    0.000043    0.000012 )
      -0.067773   -0.138631   -0.029600   (  0.000043    0.000047    0.000013 )
      -0.140677    0.104888   -0.015512   (  0.000045    0.000050    0.000013 )
   M - matrix:
       0.033498    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033498    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003027   (  0.000000    0.000000    0.000001 )
UB fit with 204 obs out of 204 (total:204,skipped:0) (100.00%)
    unit cell:
       3.8811(9)  3.8767(10) 12.911(3)       
      89.931(19) 90.270(19)  90.10(2)  
      V = 194.25(8) 
    unit cell:
       3.8795(3)  3.8795(3) 12.9065(14)       
      90.0       90.0       90.0        
      V = 194.25(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=88, end=112,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_88.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_88.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_88.rpb
103 of 304 peaks identified as outliers and rejected
201 peaks stored in the peak table
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
201 peaks saved into the C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12.tabbin file
201 profiles saved into the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 2.48  |        20    |    0.953 ( 0.146)   |    0.727 ( 0.061)   |    3.552 ( 0.844)   |
  2.48- 1.88  |        20    |    1.218 ( 0.245)   |    0.781 ( 0.100)   |    3.525 ( 1.009)   |
  1.88- 1.69  |        20    |    1.254 ( 0.280)   |    0.727 ( 0.139)   |    3.058 ( 1.024)   |
  1.69- 1.60  |        20    |    1.256 ( 0.335)   |    0.683 ( 0.163)   |    3.356 ( 0.975)   |
  1.60- 1.37  |        20    |    1.392 ( 0.233)   |    0.696 ( 0.154)   |    3.168 ( 1.300)   |
  1.36- 1.26  |        20    |    1.419 ( 0.321)   |    0.676 ( 0.144)   |    2.946 ( 0.954)   |
  1.26- 1.18  |        20    |    1.374 ( 0.295)   |    0.685 ( 0.115)   |    2.997 ( 1.114)   |
  1.18- 1.06  |        20    |    1.500 ( 0.327)   |    0.666 ( 0.173)   |    2.777 ( 1.203)   |
  1.06- 0.96  |        20    |    1.556 ( 0.275)   |    0.742 ( 0.128)   |    3.026 ( 1.014)   |
  0.96- 0.74  |        21    |    1.442 ( 0.405)   |    0.681 ( 0.148)   |    3.085 ( 1.111)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.29- 0.74  |       201    |    1.337 ( 0.337)   |    0.706 ( 0.141)   |    3.149 ( 1.089)   |

Optimal grid size for profile fitting: 13 x 13


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-12.4  |       175    |    1.446 ( 0.545)   |    0.819 ( 0.091)   |    3.323 ( 1.001)   |
 12.5-17.7  |       175    |    1.617 ( 0.681)   |    0.816 ( 0.099)   |    3.178 ( 1.061)   |
 17.8-22.3  |       175    |    1.631 ( 0.765)   |    0.795 ( 0.113)   |    3.117 ( 1.035)   |
 22.4-25.3  |       175    |    1.617 ( 0.708)   |    0.744 ( 0.111)   |    2.978 ( 1.055)   |
 25.3-28.2  |       175    |    1.657 ( 0.673)   |    0.728 ( 0.105)   |    2.954 ( 1.076)   |
 28.2-31.6  |       175    |    1.691 ( 0.625)   |    0.699 ( 0.108)   |    2.851 ( 1.043)   |
 31.6-34.4  |       175    |    1.548 ( 0.691)   |    0.672 ( 0.113)   |    2.910 ( 1.046)   |
 34.4-37.4  |       175    |    1.640 ( 0.666)   |    0.657 ( 0.121)   |    2.816 ( 1.151)   |
 37.4-41.5  |       175    |    1.715 ( 0.690)   |    0.639 ( 0.123)   |    2.801 ( 1.172)   |
 41.5-49.7  |       178    |    1.570 ( 0.682)   |    0.581 ( 0.111)   |    2.517 ( 1.067)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0-49.7  |      1753    |    1.613 ( 0.679)   |    0.715 ( 0.134)   |    2.944 ( 1.093)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0022 b=0.92
 e2 dimension: a=-0.0109 b=1.34
 e3 dimension: a=-0.0053 b=1.21

Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      3802 lp-corr:      4023
Maximum peak integral for reflections I/sig<=    100 - raw:    454603 lp-corr:    171754
Maximum peak integral for reflections I/sig<=  10000 - raw:    994929 lp-corr:    382323
PROFFITPEAK - Finished at Mon May 08 21:31:03 2017
PROFFITMAIN - Started at Mon May 08 21:31:03 2017
OTKP changes: 1733 2 9 8 
OTKP changes: 1733 2 9 8 
OTKP changes: 1733 2 9 8 
   No constraint
   UB - matrix:
       0.095045    0.057444   -0.043822   (  0.000020    0.000020    0.000007 )
      -0.067722   -0.138567   -0.029750   (  0.000022    0.000022    0.000008 )
      -0.141390    0.105073   -0.015275   (  0.000020    0.000020    0.000007 )
   M - matrix:
       0.033611   -0.000012    0.000009   (  0.000007    0.000005    0.000002 )
      -0.000012    0.033541    0.000000   (  0.000005    0.000008    0.000002 )
       0.000009    0.000000    0.003039   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095045    0.057444   -0.043822   (  0.000020    0.000020    0.000007 )
      -0.067722   -0.138567   -0.029750   (  0.000022    0.000022    0.000008 )
      -0.141390    0.105073   -0.015275   (  0.000020    0.000020    0.000007 )
   M - matrix:
       0.033580    0.000000    0.000000   (  0.000002    0.000000    0.000000 )
       0.000000    0.033580    0.000000   (  0.000000    0.000002    0.000000 )
       0.000000    0.000000    0.003040   (  0.000000    0.000000    0.000000 )
UB fit with 1736 obs out of 1753 (total:1753,skipped:0) (99.03%)
    unit cell:
       3.8689(4)  3.8730(5) 12.8671(16)       
      90.001(10) 90.054(10) 89.979(9)   
      V = 192.80(4) 
    unit cell:
       3.87102(13)  3.87102(13) 12.8665(9)       
      90.0         90.0         90.0       
      V = 192.802(16) 
Run 1 has been already processed
Run 2 has been already processed
Run 3 has been already processed
Run 4 has been already processed
Run 5 has been already processed
Run 6 has been already processed
Run 7 has been already processed
Run 8 has been already processed
Run 9 has been already processed
Run 10 has been already processed
Run 11 has been already processed

*** 3D integration started - run 12 ***

X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
UB fit with 201 obs out of 201 (total:201,skipped:0) (100.00%)
   UB - matrix:
       0.094919    0.057193   -0.043706   (  0.000039    0.000041    0.000012 )
      -0.068094   -0.138811   -0.029685   (  0.000043    0.000045    0.000013 )
      -0.140921    0.105132   -0.015479   (  0.000045    0.000048    0.000014 )
   M - matrix:
       0.033505    0.000066    0.000054   (  0.000016    0.000012    0.000003 )
       0.000066    0.033592   -0.000006   (  0.000012    0.000017    0.000003 )
       0.000054   -0.000006    0.003031   (  0.000003    0.000003    0.000001 )
    unit cell:
       3.8751(9)  3.8700(9) 12.884(3)       
      89.963(19) 90.308(19) 90.11(2)  
      V = 193.21(8) 
OTKP changes: 201 1 1 1 
OTKP changes: 201 1 1 1 
   No constraint
   UB - matrix:
       0.094788    0.057151   -0.043643   (  0.000039    0.000041    0.000012 )
      -0.067929   -0.138544   -0.029623   (  0.000041    0.000043    0.000012 )
      -0.140696    0.104919   -0.015484   (  0.000045    0.000048    0.000014 )
   M - matrix:
       0.033394    0.000067    0.000054   (  0.000016    0.000011    0.000003 )
       0.000067    0.033469   -0.000015   (  0.000011    0.000016    0.000003 )
       0.000054   -0.000015    0.003022   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.094788    0.057151   -0.043643   (  0.000039    0.000041    0.000012 )
      -0.067929   -0.138544   -0.029623   (  0.000041    0.000043    0.000012 )
      -0.140696    0.104919   -0.015484   (  0.000045    0.000048    0.000014 )
   M - matrix:
       0.033495    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033495    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000001 )
UB fit with 201 obs out of 201 (total:201,skipped:0) (100.00%)
    unit cell:
       3.8815(9)  3.8771(9) 12.903(3)        
      89.916(19) 90.308(19) 90.115(19) 
      V = 194.17(8) 
    unit cell:
       3.8799(3)  3.8799(3) 12.8986(15)       
      90.0       90.0       90.0        
      V = 194.17(3) 
Run 12 Omega scan: (-66.000 - 46.000,112 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
HKL list info: 805 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
   No constraint
   UB - matrix:
       0.094788    0.057151   -0.043643   (  0.000039    0.000041    0.000012 )
      -0.067929   -0.138544   -0.029623   (  0.000041    0.000043    0.000012 )
      -0.140696    0.104919   -0.015484   (  0.000045    0.000048    0.000014 )
   M - matrix:
       0.033394    0.000067    0.000054   (  0.000016    0.000011    0.000003 )
       0.000067    0.033469   -0.000015   (  0.000011    0.000016    0.000003 )
       0.000054   -0.000015    0.003022   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.094788    0.057151   -0.043643   (  0.000039    0.000041    0.000012 )
      -0.067929   -0.138544   -0.029623   (  0.000041    0.000043    0.000012 )
      -0.140696    0.104919   -0.015484   (  0.000045    0.000048    0.000014 )
   M - matrix:
       0.033495    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033495    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000001 )
UB fit with 201 obs out of 201 (total:201,skipped:0) (100.00%)
    unit cell:
       3.8815(9)  3.8771(9) 12.903(3)        
      89.916(19) 90.308(19) 90.115(19) 
      V = 194.17(8) 
    unit cell:
       3.8799(3)  3.8799(3) 12.8986(15)       
      90.0       90.0       90.0        
      V = 194.17(3) 
MODEL LIST INFO: Indexation after per-frame refinement
   No constraint
   UB - matrix:
       0.094788    0.057151   -0.043643   (  0.000039    0.000041    0.000012 )
      -0.067929   -0.138544   -0.029623   (  0.000041    0.000043    0.000012 )
      -0.140696    0.104919   -0.015484   (  0.000045    0.000048    0.000014 )
   M - matrix:
       0.033394    0.000067    0.000054   (  0.000016    0.000011    0.000003 )
       0.000067    0.033469   -0.000015   (  0.000011    0.000016    0.000003 )
       0.000054   -0.000015    0.003022   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.094788    0.057151   -0.043643   (  0.000039    0.000041    0.000012 )
      -0.067929   -0.138544   -0.029623   (  0.000041    0.000043    0.000012 )
      -0.140696    0.104919   -0.015484   (  0.000045    0.000048    0.000014 )
   M - matrix:
       0.033495    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033495    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000001 )
UB fit with 201 obs out of 201 (total:201,skipped:0) (100.00%)
    unit cell:
       3.8815(9)  3.8771(9) 12.903(3)        
      89.916(19) 90.308(19) 90.115(19) 
      V = 194.17(8) 
    unit cell:
       3.8799(3)  3.8799(3) 12.8986(15)       
      90.0       90.0       90.0        
      V = 194.17(3) 
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 12) *******
   No constraint
   UB - matrix:
       0.094788    0.057151   -0.043643   (  0.000039    0.000041    0.000012 )
      -0.067929   -0.138544   -0.029623   (  0.000041    0.000043    0.000012 )
      -0.140696    0.104919   -0.015484   (  0.000045    0.000048    0.000014 )
   M - matrix:
       0.033394    0.000067    0.000054   (  0.000016    0.000011    0.000003 )
       0.000067    0.033469   -0.000015   (  0.000011    0.000016    0.000003 )
       0.000054   -0.000015    0.003022   (  0.000003    0.000003    0.000001 )
   Constraint
   UB - matrix:
       0.094788    0.057151   -0.043643   (  0.000039    0.000041    0.000012 )
      -0.067929   -0.138544   -0.029623   (  0.000041    0.000043    0.000012 )
      -0.140696    0.104919   -0.015484   (  0.000045    0.000048    0.000014 )
   M - matrix:
       0.033495    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.033495    0.000000   (  0.000000    0.000005    0.000000 )
       0.000000    0.000000    0.003031   (  0.000000    0.000000    0.000001 )
UB fit with 201 obs out of 201 (total:201,skipped:0) (100.00%)
    unit cell:
       3.8815(9)  3.8771(9) 12.903(3)        
      89.916(19) 90.308(19) 90.115(19) 
      V = 194.17(8) 
    unit cell:
       3.8799(3)  3.8799(3) 12.8986(15)       
      90.0       90.0       90.0        
      V = 194.17(3) 
*** End best per run unit cell (run 12) *******
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
X-Stop=     15.00; Dia=      3.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=     12.92 ka=    -76.94 ph=     90.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=1, end=25,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_1.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=26, end=50,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_26.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_26.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=51, end=75,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_51.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=76, end=100,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_76.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_76.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=112, width=1.000
  - Required frames: #=25, start=101, end=125,
  - Adjusted required frames (end): #=25, start=88, end=112,
BACKGROUND INFO: Using background file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_88.img
BACKGROUND INFO: Using background sigma file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_backsig_12_88.img
BACKGROUND INFO: Using background info file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_back_12_88.rpb
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_1"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_2"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_3"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_4"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_5"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_6"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_7"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_8"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_9"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_10"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_11"
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_proffitpeak_12"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
       0.095084    0.057474   -0.043840   (  0.000021    0.000021    0.000007 )
      -0.067760   -0.138674   -0.029756   (  0.000023    0.000023    0.000008 )
      -0.141472    0.105101   -0.015271   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033647   -0.000007    0.000008   (  0.000008    0.000006    0.000002 )
      -0.000007    0.033580    0.000002   (  0.000006    0.000008    0.000002 )
       0.000008    0.000002    0.003041   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095084    0.057474   -0.043840   (  0.000021    0.000021    0.000007 )
      -0.067760   -0.138674   -0.029756   (  0.000023    0.000023    0.000008 )
      -0.141472    0.105101   -0.015271   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033622    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033622    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000001 )
UB fit with 1736 obs out of 1753 (total:1753,skipped:0) (99.03%)
    unit cell:
       3.8669(5)  3.8707(5) 12.8633(16)       
      90.010(10) 90.047(10) 89.987(10)  
      V = 192.53(4) 
    unit cell:
       3.8687(2)  3.8687(2) 12.8639(15)       
      90.0       90.0       90.0        
      V = 192.53(3) 
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
Discarded reflections:
 2 reflections under beam stop or inside a detector rejection region
Merging .rrpprof files...
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_1.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_2.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_3.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_4.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_5.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_6.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_7.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_8.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_9.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_10.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_11.rrpprof
Adding file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\tmp\CaKFe4As4_S7_12.rrpprof
5687 reflections saved to the file C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
PROFFITMAIN - Finished at Mon May 08 21:31:11 2017

 * * * CRYSALIS DATA REDUCTION FINALIZING (Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)) * * *
INPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.rrpprof
OUTPUT: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7
Laue class: 4/m - Friedel mate is equivalent
Lattice type: P-lattice 
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
Run 12 Omega scan: (-66.000 - 46.000,112 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-3316.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-3570.1769 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3292
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29422.6855
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      367    1022    1510    1866    2113    2830    3834    4814    5400    5651    5685
Percent      6.5    18.0    26.6    32.8    37.2    49.8    67.4    84.7    95.0    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5683     99.93 (completely separated)
 10- 20            4      0.07
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5687    100.00%
Overall                   0.07% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    401483           568        989068.38          69.41     100.00
    401149-    178778           568        268679.60          34.81     100.00
    178571-    104541           568        136384.27          22.15     100.00
    104522-     60146           568         79736.47          15.40     100.00
     60128-     35735           568         46196.06          10.24     100.00
     35658-     19968           568         27315.91           6.86      95.07
     19944-     10335           568         14717.39           3.93      55.11
     10324-      5134           568          7488.58           2.21      20.07
      5128-      1334           568          3206.66           0.97       2.11
      1330-    -23949           573         -1730.86          -0.29       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          5685        156966.55          16.55      67.18
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           568        483786.53          44.14       85.92
      1.87-      1.60           568        231389.50          26.45       81.16
      1.60-      1.34           568        242267.96          23.42       85.21
      1.34-      1.22           568        106705.25          14.85       70.95
      1.22-      1.10           568        172837.08          19.78       79.93
      1.10-      1.02           568        113539.99          13.71       82.92
      1.02-      0.93           568         72733.77           7.96       56.69
      0.93-      0.87           568         52772.53           6.28       48.24
      0.87-      0.82           568         59439.61           5.45       45.60
      0.82-      0.71           573         35264.59           3.62       35.43
------------------------------------------------------------------------------------
      6.42-      0.71          5685        156966.55          16.55       67.18
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:31:11 2017
Sorting 5685 observations
121 unique observations with >     7.00 F2/sig(F2)
5685 observations in 12 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      72     935
   12       2     109    1043
Total number of frames 1043
Maximum number of 121 frame scales suggested for reliable scaling
Glued frame scales: 9 frame = 1 scale
5685 observations in 12 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       7     104
   11       0       8     113
   12       0      12     126
Total number of frames 126
Number of detector regions 16
Observations within the detector region: min=189 (region #14), max=531 (region #7), average=355.3
3027 observations >     7.00 F2/sig(F2)
3027 observations in 12 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       7     104
   11       0       8     113
   12       0      12     126
Total number of frames 126
Observations within the detector region: min=104 (region #14), max=277 (region #7), average=189.2
Removing 'redundancy=1' reflections
Average redundancy: 20.0 (Out of 3027 removed 3 = 3024, unique = 151)
3024 observations in 12 runs
Run #  start #  end #  total #
    1       0      12      13
    2       0      11      25
    3       0      12      38
    4       0       7      46
    5       0       7      54
    6       0      11      66
    7       0      11      78
    8       0      11      90
    9       0       5      96
   10       0       7     104
   11       0       8     113
   12       0      12     126
Total number of frames 126
Observations within the detector region: min=104 (region #14), max=277 (region #7), average=189.0
151 unique data precomputed (should be 151)
151 unique data with 3024 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 20.0 (Out of 3024 removed 0 = 3024, unique = 151)
151 unique data precomputed (should be 151)
151 unique data with 3024 observations
RMS deviation of equivalent data = 0.50393
Rint = 0.27375
12 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.24721,  wR=   0.47053
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.25600,  wR=   0.44836,  Acormin=0.684,  Acormax=1.345, Acor_av=0.992
 F test:    Probability=0.000, F=     0.931
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25378,  wR=   0.44652,  Acormin=0.676,  Acormax=1.365, Acor_av=0.989
 F test:    Probability=0.000, F=     0.946
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.23207,  wR=   0.40001,  Acormin=0.452,  Acormax=1.591, Acor_av=0.961
 F test:    Probability=0.999, F=     1.129
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23238,  wR=   0.39643,  Acormin=0.395,  Acormax=1.627, Acor_av=0.957
 F test:    Probability=0.000, F=     0.996
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.23172,  wR=   0.39451,  Acormin=0.384,  Acormax=1.676, Acor_av=0.932
 F test:    Probability=0.000, F=     1.000
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.21759,  wR=   0.36765,  Acormin=0.291,  Acormax=2.143, Acor_av=0.909
 F test:    Probability=1.000, F=     1.132
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.21533,  wR=   0.36398,  Acormin=0.267,  Acormax=2.159, Acor_av=0.905
 F test:    Probability=0.701, F=     1.020
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.21854,  wR=   0.36330,  Acormin=0.231,  Acormax=2.045, Acor_av=0.880
 F test:    Probability=0.000, F=     0.988
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28373,  wR=   0.42222,  Acormin=-0.272,  Acormax=1.746, Acor_av=0.618
 F test:    Probability=0.000, F=     0.584
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.26087,  wR=   0.37041,  Acormin=-0.064,  Acormax=1.897, Acor_av=0.700
 F test:    Probability=0.000, F=     0.692
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.30118,  wR=   0.39883,  Acormin=-0.247,  Acormax=1.699, Acor_av=0.575
 F test:    Probability=0.000, F=     0.518
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.22250,  wR=   0.33582,  Acormin=-0.005,  Acormax=0.173, Acor_av=0.060
 F test:    Probability=0.000, F=     0.947
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.21902,  wR=   0.33190,  Acormin=-0.001,  Acormax=0.175, Acor_av=0.060
 F test:    Probability=0.000, F=     0.974
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.21667,  wR=   0.33112,  Acormin=0.001,  Acormax=0.172, Acor_av=0.060
 F test:    Probability=0.000, F=     0.990

Final absorption model (ne=6, no=0):
   Rint=   0.21759, Acormin=0.291, Acormax=2.143, Acor_av=0.909

Combined refinement in use
Rint:    0.29345
There are 126 active scales (one needs to be fixed)
Refinement control: frame scale #3 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00364
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 176 pars with 15576 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.50393
Using Levenberg-Marquardt:    0.00010
New wR=   0.22407
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27375 with corrections    0.17663
Rint for all data:        0.29345 with corrections    0.19505
11 observations identified as outliers and rejected
Cycle 2
wR=   0.20240
Using Levenberg-Marquardt:    0.00001
New wR=   0.19086
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.25980 with corrections    0.15467
Rint for all data:        0.29345 with corrections    0.18188
6 observations identified as outliers and rejected
Cycle 3
wR=   0.18394
Using Levenberg-Marquardt:    0.00000
New wR=   0.17989
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.25741 with corrections    0.14778
Rint for all data:        0.29345 with corrections    0.17707
3 observations identified as outliers and rejected
Cycle 4
wR=   0.17817
Using Levenberg-Marquardt:    0.00000
New wR=   0.17742
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.25645 with corrections    0.14668
Rint for all data:        0.29345 with corrections    0.17649
4 observations identified as outliers and rejected
Cycle 5
wR=   0.17739
Using Levenberg-Marquardt:    0.00000
New wR=   0.17670
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.25660 with corrections    0.14671
Rint for all data:        0.29345 with corrections    0.17677
0 observations identified as outliers and rejected
Final wR=   0.17670
Final frame scales: Min=  0.6263 Max=  1.3245
Final detector scales: Min=  0.8854 Max=  1.0000
Final absorption correction factors: Amin=  0.1286 Amax=  1.5912
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-23510.5566 max=3320548.2500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=299.7447 max=48015.8555

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 5, Friedel: 1
Min/max for: run:1/12 frame:2/111
5685 reflections read from tmp file
1122 reflections are rejected (1112 as outliers, 10 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      7     12     10     14     14      9      3      7    202

Initial Chi^2=   2.81918
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.92568
Current error model SIG(F2)^2 = 378.01*I_RAW +  25.24*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.97211
Current error model SIG(F2)^2 = 310.30*I_RAW +  69.54*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99610
Current error model SIG(F2)^2 = 293.18*I_RAW +  78.78*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99925
Current error model SIG(F2)^2 = 290.28*I_RAW +  80.86*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99985
Current error model SIG(F2)^2 = 289.70*I_RAW +  81.30*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99985
Final error model SIG(F2)^2 = 289.70*I_RAW +  81.30*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3320548-    351796           568        781658.10          26.73     100.00
    351680-    153643           568        225560.65          13.13     100.00
    153432-     87912           568        112501.74           9.46      99.30
     87906-     51057           568         69681.33           6.71      97.36
     50935-     31456           568         40564.19           4.84      91.20
     31446-     18976           568         24587.45           3.67      62.50
     18938-      9846           568         14056.97           2.68      29.75
      9824-      4517           568          6963.42           1.67       3.35
      4510-      1164           568          2841.50           1.03       0.18
      1159-    -23511           573         -1889.39          -0.33       0.00
------------------------------------------------------------------------------------
   3320548-    -23511          5685        127538.66           6.95      58.31
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           568        386033.26          17.41       82.39
      1.87-      1.60           568        189927.08          10.67       74.47
      1.60-      1.34           568        203346.02           9.60       75.88
      1.34-      1.22           568         88378.09           6.28       62.68
      1.22-      1.10           568        138791.22           8.18       74.12
      1.10-      1.02           568         90771.70           5.98       69.01
      1.02-      0.93           568         60325.36           3.71       47.54
      0.93-      0.87           568         44746.72           3.02       40.49
      0.87-      0.82           568         45073.40           2.74       31.34
      0.82-      0.71           573         28862.41           2.00       25.48
------------------------------------------------------------------------------------
      6.42-      0.71          5685        127538.66           6.95       58.31
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           568        386033.26          17.41       82.39
      6.42-      1.60          1136        287980.17          14.04       78.43
      6.42-      1.34          1704        259768.79          12.56       77.58
      6.42-      1.22          2272        216921.11          10.99       73.86
      6.42-      1.10          2840        201295.13          10.43       73.91
      6.42-      1.02          3408        182874.56           9.69       73.09
      6.42-      0.93          3976        165367.53           8.83       69.44
      6.42-      0.87          4544        150289.93           8.11       65.82
      6.42-      0.82          5112        138599.20           7.51       61.99
      6.42-      0.71          5685        127538.66           6.95       58.31
------------------------------------------------------------------------------------
      6.42-      0.71          5685        127538.66           6.95       58.31
 
Scale applied to data: s=0.301 (maximum obs:3320548.250,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.177; Rsigma      0.085:  data 5685  -> merged 288
With outlier rejection...
Rint      0.160; Rsigma      0.084:  data 5637  -> merged 288
Rejected total: 48, method kkm 29, method Blessing 19

Completeness
direct cell (a, b, c) = (3.869, 3.869, 12.864), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713957, 6.431964


completeness table (Laue group: P4/m (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.90 -    1.87       20       21    31.85    95.24      637
   1.85 -    1.44       21       21    38.71   100.00      813
   1.44 -    1.24       21       21    30.95   100.00      650
   1.23 -    1.14       21       21    28.38   100.00      596
   1.12 -    1.04       21       21    25.48   100.00      535
   1.04 -    0.96       21       21    21.52   100.00      452
   0.96 -    0.92       21       21    18.48   100.00      388
   0.92 -    0.88       21       21    18.38   100.00      386
   0.88 -    0.85       21       21    16.33   100.00      343
   0.85 -    0.80       29       29    16.21   100.00      470
 ---------------------------------------------------------------
  12.90 -    0.80      217      218    24.29    99.54     5270
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:31:12 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.866855   3.870703  12.863296  90.0097  90.0467  89.9873 

    5636 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    6.90


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2813   2825   2782   2818   4210   3759   3779   5636


N (int>3sigma) =      0   1625   1659   1756   1449   2520   2176   2188   3282


Mean intensity =    0.0   39.0   38.7   26.5   17.4   34.8   38.7   38.5   38.0


Mean int/sigma =    0.0    7.2    7.1    6.3    4.5    6.9    6.9    6.9    6.9

Lattice type: P chosen          Volume:       192.53

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.867    3.871   12.863   89.99   89.95   89.99 

Niggli form:     a.a =    14.953      b.b =    14.982      c.c =   165.464
                 b.c =     0.008      a.c =     0.041      a.b =     0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.051    TETRAGONAL P-lattice R(int) = 0.161 [  5348] Vol =    192.5
Cell:    3.867   3.871  12.863   89.99   89.95   89.99    Volume:       192.53
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.051  ORTHORHOMBIC C-lattice R(int) = 0.160 [  5304] Vol =    385.1
Cell:    5.472   5.471  12.863   90.03   89.96   89.94    Volume:       385.06
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.042  ORTHORHOMBIC P-lattice R(int) = 0.158 [  5282] Vol =    192.5
Cell:    3.867   3.871  12.863   89.99   89.95   89.99    Volume:       192.53
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.044    MONOCLINIC C-lattice R(int) = 0.159 [  5070] Vol =    192.5
Cell:    5.472   5.471  12.863   90.03   90.04   90.06    Volume:       385.06
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.044    MONOCLINIC C-lattice R(int) = 0.159 [  5070] Vol =    192.5
Cell:    5.472   5.471  12.863   89.97   90.04   89.94    Volume:       385.06
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.009    MONOCLINIC P-lattice R(int) = 0.158 [  5050] Vol =    192.5
Cell:    3.867   3.871  12.863   90.01   90.05   89.99    Volume:       192.53
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.041    MONOCLINIC P-lattice R(int) = 0.157 [  5093] Vol =    192.5
Cell:    3.867  12.863   3.871   89.99   90.01   90.05    Volume:       192.53
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.041    MONOCLINIC P-lattice R(int) = 0.157 [  5048] Vol =    192.5
Cell:    3.871   3.867  12.863   90.05   90.01   89.99    Volume:       192.53
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.155 [  4650] Vol =    192.5
Cell:    3.867   3.871  12.863   89.99   89.95   89.99    Volume:       192.53
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2813   2825   2782   2818   4210   3779   3759   5636


N (int>3sigma) =      0   1625   1659   1756   1449   2520   2188   2176   3282


Mean intensity =    0.0   39.0   38.7   26.5   17.4   34.8   38.5   38.7   38.0


Mean int/sigma =    0.0    7.2    7.1    6.3    4.5    6.9    6.9    6.9    6.9


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.032 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        69   109   144    41   922   875   879   609
 N I>3s   42    67     0     0   657   544   513   352
 <I>    76.1  75.7   0.1  -0.2  35.3  44.0  22.7  33.7
 <I/s>   9.1   9.7   0.3   0.1   8.3   8.4   5.4   6.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.160     5215
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.160     5289

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.866855   3.870703  12.863296  89.9903  89.9533  89.9873
ZERR    1.00   0.000465   0.000487   0.001638   0.0103   0.0100   0.0100
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/m
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2686137-  259588      752      729       28   26.0    663368.20    23.95    0.134    0.185
   254748-  103163      622      615       28   22.0    171015.06    11.54    0.168    0.233
   102848-   68266      715      708       28   25.3     87677.05     7.81    0.206    0.291
    66683-   38330      509      508       28   18.1     49864.63     5.52    0.209    0.254
    38226-   25762      580      578       28   20.6     31622.27     3.81    0.310    0.364
    25447-   15118      549      549       28   19.6     19871.32     3.23    0.301    0.391
    15055-    8552      488      486       28   17.4     11121.70     2.23    0.321    0.458
     8423-    4483      358      355       28   12.7      5914.56     1.31    0.459    0.637
     4428-    1246      581      579       28   20.7      2624.03     0.84    0.663    1.428
     1159-   -7458      531      530       36   14.7       -42.27     0.11    0.988    3.328
------------------------------------------------------------------------------------------
  2686137-   -7458     5685     5637      288   19.6    126727.87     6.91    0.160    0.226
 

Statistics vs resolution - point group symmetry: P4/m
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      932      925       28            33.0    324307.11    15.39    0.129    0.184     0.041
1.67-1.28      990      986       28            35.2    156237.96     8.34    0.147    0.178     0.071
1.27-1.12      827      812       28            29.0    121178.27     7.21    0.170    0.225     0.092
1.11-1.02      715      712       28            25.4     88951.02     6.02    0.203    0.273     0.123
1.01-0.93      528      527       28            18.8     63906.23     3.81    0.261    0.347     0.154
0.93-0.88      521      514       28            18.4     40417.35     2.93    0.238    0.325     0.222
0.88-0.84      464      459       28            16.4     52509.31     3.10    0.173    0.200     0.177
0.84-0.78      412      412       28            14.7     28482.49     1.95    0.256    0.367     0.274
0.78-0.76      174      170       29             5.9     28579.94     2.08    0.336    0.351     0.310
0.76-0.71      122      120       35             3.4     28768.14     2.10    0.280    0.320     0.306
------------------------------------------------------------------------------------------------------
 inf-0.71     5685     5637      288            19.6    126727.87     6.91    0.160    0.226     0.084
 inf-0.80     5313     5271      217            24.3    133705.48     7.25    0.158    0.218     0.081
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/m
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      925       29       28   96.6     33.0    324307.11    83.46    0.129    0.008
1.67-1.28      986       28       28  100.0     35.2    156237.96    43.26    0.147    0.013
1.27-1.12      812       28       28  100.0     29.0    121178.27    34.58    0.170    0.019
1.11-1.02      712       28       28  100.0     25.4     88951.02    27.78    0.203    0.026
1.01-0.93      527       28       28  100.0     18.8     63906.23    15.90    0.261    0.036
0.93-0.88      514       28       28  100.0     18.4     40417.35    11.81    0.238    0.058
0.88-0.84      459       28       28  100.0     16.4     52509.31    11.43    0.173    0.039
0.84-0.78      412       28       28  100.0     14.7     28482.49     7.65    0.256    0.083
0.78-0.76      170       29       29  100.0      5.9     28579.94     5.10    0.336    0.143
0.76-0.71      120       53       35   66.0      3.4     28768.14     4.28    0.280    0.170
--------------------------------------------------------------------------------------------
 inf-0.71     5637      307      288   93.8     19.6    126727.87    34.05    0.160    0.028
 inf-0.80     5271      218      217   99.5     24.3    133705.48    36.06    0.158    0.020
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.095084    0.057474   -0.043840   (  0.000021    0.000021    0.000007 )
      -0.067760   -0.138674   -0.029756   (  0.000023    0.000023    0.000008 )
      -0.141472    0.105101   -0.015271   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033647   -0.000007    0.000008   (  0.000008    0.000006    0.000002 )
      -0.000007    0.033580    0.000002   (  0.000006    0.000008    0.000002 )
       0.000008    0.000002    0.003041   (  0.000002    0.000002    0.000001 )
   Constraint
   UB - matrix:
       0.095084    0.057474   -0.043840   (  0.000021    0.000021    0.000007 )
      -0.067760   -0.138674   -0.029756   (  0.000023    0.000023    0.000008 )
      -0.141472    0.105101   -0.015271   (  0.000021    0.000021    0.000007 )
   M - matrix:
       0.033622    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.033622    0.000000   (  0.000000    0.000004    0.000000 )
       0.000000    0.000000    0.003041   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.8669(5)  3.8707(5) 12.8633(16)       
      90.010(10) 90.047(10) 89.987(10)  
      V = 192.53(4) 
    unit cell:
       3.8687(2)  3.8687(2) 12.8639(15)       
      90.0       90.0       90.0        
      V = 192.53(3) 
Laue class changed...
Laue class: 4/mmm - Friedel mate is equivalent
Point group: 4/mmm
Lattice type: P-lattice 
Run 1 Omega scan: (-21.000 - 91.000,112 frames, 1.000 sec) at th=12.366, ka=77.000,ph=90.000
Run 2 Omega scan: (-41.000 - 63.000,104 frames, 1.000 sec) at th=-11.272, ka=57.000,ph=-180.000
Run 3 Omega scan: (-90.000 - 22.000,112 frames, 1.000 sec) at th=-11.272, ka=-77.000,ph=-120.000
Run 4 Omega scan: (-101.000 - -35.000,66 frames, 1.000 sec) at th=-11.272, ka=-178.000,ph=-30.000
Run 5 Omega scan: (-100.000 - -34.000,66 frames, 1.000 sec) at th=-11.272, ka=178.000,ph=-180.000
Run 6 Omega scan: (-62.000 - 42.000,104 frames, 1.000 sec) at th=12.366, ka=-57.000,ph=-30.000
Run 7 Omega scan: (-64.000 - 39.000,103 frames, 1.000 sec) at th=12.366, ka=-37.000,ph=150.000
Run 8 Omega scan: (-87.000 - 15.000,102 frames, 1.000 sec) at th=-11.272, ka=-37.000,ph=-180.000
Run 9 Omega scan: (-20.000 - 31.000,51 frames, 1.000 sec) at th=-11.272, ka=-99.000,ph=-60.000
Run 10 Omega scan: (-55.000 - 18.000,73 frames, 1.000 sec) at th=-11.272, ka=102.000,ph=-94.000
Run 11 Omega scan: (-20.000 - 54.000,74 frames, 1.000 sec) at th=12.366, ka=-99.000,ph=0.000
Run 12 Omega scan: (-66.000 - 46.000,112 frames, 1.000 sec) at th=12.366, ka=-77.000,ph=90.000
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-3316.0000 max=2841488.0000
PROFFIT INFO: signal sum lp corr: min=-3570.1769 max=410529.1710
PROFFIT INFO: background sum: min=-1033.0000 max=101674.0000
PROFFIT INFO: background sum sig2: min=2142.0000 max=24496.0000
PROFFIT INFO: num of signal pixels: min=295 max=3292
PROFFIT INFO: Inet: min=-23948.7031 max=4926350.5000
PROFFIT INFO: sig(Inet): min=477.1815 max=29422.6855
PROFFIT INFO: Inet/sig(Inet): min=-2.83 max=249.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      734    2044    3020    3732    4226    5660    7668    9628   10800   11302   11370
Percent      6.5    18.0    26.6    32.8    37.2    49.8    67.4    84.7    95.0    99.4   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5683     99.93 (completely separated)
 10- 20            4      0.07
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         5687    100.00%
Overall                   0.07% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   4926351-    401483           568        989068.38          69.41     100.00
    401149-    178778           568        268679.60          34.81     100.00
    178571-    104541           568        136384.27          22.15     100.00
    104522-     60146           568         79736.47          15.40     100.00
     60128-     35735           568         46196.06          10.24     100.00
     35658-     19968           568         27315.91           6.86      95.07
     19944-     10335           568         14717.39           3.93      55.11
     10324-      5134           568          7488.58           2.21      20.07
      5128-      1334           568          3206.66           0.97       2.11
      1330-    -23949           573         -1730.86          -0.29       0.00
------------------------------------------------------------------------------------
   4926351-    -23949          5685        156966.55          16.55      67.18
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           568        483786.53          44.14       85.92
      1.87-      1.60           568        231389.50          26.45       81.16
      1.60-      1.34           568        242267.96          23.42       85.21
      1.34-      1.22           568        106705.25          14.85       70.95
      1.22-      1.10           568        172837.08          19.78       79.93
      1.10-      1.02           568        113539.99          13.71       82.92
      1.02-      0.93           568         72733.77           7.96       56.69
      0.93-      0.87           568         52772.53           6.28       48.24
      0.87-      0.82           568         59439.61           5.45       45.60
      0.82-      0.71           573         35264.59           3.62       35.43
------------------------------------------------------------------------------------
      6.42-      0.71          5685        156966.55          16.55       67.18
 
SCALE3 ABSPACK - An Agilent Technologies program (1.0.11,gui:1.0.7)
(C) 2005-2012 Agilent Technologies
Output file (*.dat):C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\plots_red\CaKFe4As4_S7_absscale.dat
Started at Mon May 08 21:31:13 2017
Sorting 5685 observations
92 unique observations with >     7.00 F2/sig(F2)
5685 observations in 12 runs
Run #  start #  end #  total #
    1       1     109     109
    2       2     101     209
    3       2     110     318
    4       2      64     381
    5       2      64     444
    6       1     101     545
    7       2     101     645
    8       1      99     744
    9       2      49     792
   10       1      71     863
   11       1      72     935
   12       2     109    1043
Total number of frames 1043
Maximum number of 92 frame scales suggested for reliable scaling
Glued frame scales: 12 frame = 1 scale
5685 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       8      19
    3       0       9      29
    4       0       5      35
    5       0       5      41
    6       0       8      50
    7       0       8      59
    8       0       8      68
    9       0       4      73
   10       0       5      79
   11       0       6      86
   12       0       9      96
Total number of frames 96
Number of detector regions 16
Observations within the detector region: min=189 (region #14), max=531 (region #7), average=355.3
3027 observations >     7.00 F2/sig(F2)
3027 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       8      19
    3       0       9      29
    4       0       5      35
    5       0       5      41
    6       0       8      50
    7       0       8      59
    8       0       8      68
    9       0       4      73
   10       0       5      79
   11       0       6      86
   12       0       9      96
Total number of frames 96
Observations within the detector region: min=104 (region #14), max=277 (region #7), average=189.2
Removing 'redundancy=1' reflections
Average redundancy: 26.5 (Out of 3027 removed 2 = 3025, unique = 114)
3025 observations in 12 runs
Run #  start #  end #  total #
    1       0       9      10
    2       0       8      19
    3       0       9      29
    4       0       5      35
    5       0       5      41
    6       0       8      50
    7       0       8      59
    8       0       8      68
    9       0       4      73
   10       0       5      79
   11       0       6      86
   12       0       9      96
Total number of frames 96
Observations within the detector region: min=104 (region #14), max=277 (region #7), average=189.1
114 unique data precomputed (should be 114)
114 unique data with 3025 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 26.5 (Out of 3025 removed 0 = 3025, unique = 114)
114 unique data precomputed (should be 114)
114 unique data with 3025 observations
RMS deviation of equivalent data = 0.50590
Rint = 0.27430
13 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.24713,  wR=   0.46571
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.25486,  wR=   0.44477,  Acormin=0.691,  Acormax=1.339, Acor_av=0.992
 F test:    Probability=0.000, F=     0.939
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25272,  wR=   0.44302,  Acormin=0.682,  Acormax=1.358, Acor_av=0.989
 F test:    Probability=0.000, F=     0.954
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.23166,  wR=   0.39881,  Acormin=0.467,  Acormax=1.583, Acor_av=0.961
 F test:    Probability=1.000, F=     1.133
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.23145,  wR=   0.39519,  Acormin=0.409,  Acormax=1.627, Acor_av=0.956
 F test:    Probability=0.508, F=     1.001
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.23003,  wR=   0.39311,  Acormin=0.399,  Acormax=1.657, Acor_av=0.932
 F test:    Probability=0.612, F=     1.011
Trying model 6 (ne=6, no=0)...
 Results:   Rint=   0.21754,  wR=   0.36745,  Acormin=0.261,  Acormax=2.148, Acor_av=0.909
 F test:    Probability=0.999, F=     1.129
Trying model 7 (ne=6, no=1)...
 Results:   Rint=   0.21519,  wR=   0.36364,  Acormin=0.267,  Acormax=2.164, Acor_av=0.905
 F test:    Probability=0.710, F=     1.021
Trying model 8 (ne=6, no=3)...
 Results:   Rint=   0.21821,  wR=   0.36276,  Acormin=0.239,  Acormax=2.055, Acor_av=0.881
 F test:    Probability=0.000, F=     0.990
Trying model 9 (ne=6, no=5)...
 Results:   Rint=   0.28294,  wR=   0.42142,  Acormin=-0.291,  Acormax=1.743, Acor_av=0.617
 F test:    Probability=0.000, F=     0.587
Trying model 10 (ne=8, no=0)...
 Results:   Rint=   0.26214,  wR=   0.37111,  Acormin=-0.072,  Acormax=1.887, Acor_av=0.698
 F test:    Probability=0.000, F=     0.685
Trying model 11 (ne=8, no=1)...
 Results:   Rint=   0.30257,  wR=   0.39989,  Acormin=-0.255,  Acormax=1.687, Acor_av=0.572
 F test:    Probability=0.000, F=     0.513
Trying model 12 (ne=8, no=3)...
 Results:   Rint=   0.22278,  wR=   0.33640,  Acormin=-0.004,  Acormax=0.171, Acor_av=0.059
 F test:    Probability=0.000, F=     0.945
Trying model 13 (ne=8, no=5)...
 Results:   Rint=   0.21929,  wR=   0.33241,  Acormin=-0.000,  Acormax=0.172, Acor_av=0.060
 F test:    Probability=0.000, F=     0.971
Trying model 14 (ne=8, no=7)...
 Results:   Rint=   0.21695,  wR=   0.33143,  Acormin=0.001,  Acormax=0.170, Acor_av=0.059
 F test:    Probability=0.000, F=     0.987

Final absorption model (ne=6, no=0):
   Rint=   0.21754, Acormin=0.261, Acormax=2.148, Acor_av=0.909

Combined refinement in use
Rint:    0.29411
There are 96 active scales (one needs to be fixed)
Refinement control: frame scale #24 fixed
Refinement control: frame scale esd restraint = 0.20000
There are 25 active detector scales (one needs to be fixed)
Refinement control: detector scale #13 fixed
Refinement control: detector scale esd restraint = 0.00364
Absorption correction model - max even order: 6, max odd order: 0 (27 parameters)
Refinement control: 146 pars with 10731 matrix size
Enough LS memory for 2 threads!
Cycle 1
wR=   0.50590
Using Levenberg-Marquardt:    0.00010
New wR=   0.22972
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27430 with corrections    0.17938
Rint for all data:        0.29411 with corrections    0.19783
10 observations identified as outliers and rejected
Cycle 2
wR=   0.20740
Using Levenberg-Marquardt:    0.00001
New wR=   0.19253
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26457 with corrections    0.15619
Rint for all data:        0.29411 with corrections    0.18189
2 observations identified as outliers and rejected
Cycle 3
wR=   0.18899
Using Levenberg-Marquardt:    0.00000
New wR=   0.18445
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26332 with corrections    0.14954
Rint for all data:        0.29411 with corrections    0.17647
1 observations identified as outliers and rejected
Cycle 4
wR=   0.18374
Using Levenberg-Marquardt:    0.00000
New wR=   0.18249
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26352 with corrections    0.14816
Rint for all data:        0.29411 with corrections    0.17575
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18249
Using Levenberg-Marquardt:    0.00000
New wR=   0.18195
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26352 with corrections    0.14754
Rint for all data:        0.29411 with corrections    0.17511
0 observations identified as outliers and rejected
Final wR=   0.18195
Final frame scales: Min=  0.7695 Max=  1.6839
Final detector scales: Min=  0.8772 Max=  1.0000
Final absorption correction factors: Amin=  0.1497 Amax=  1.5851
SCALE3 ABSPACK INFO: To visualize the detector xy correction use 'GEO SHOWFLOOD scalefactor'!
PROFFIT INFO: Inet (after scale3 abspack): min=-21720.6445 max=3524243.0000
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=288.8110 max=39923.7461

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.tmp
Laue: 6, Friedel: 1
Min/max for: run:1/12 frame:2/111
5685 reflections read from tmp file
1130 reflections are rejected (1126 as outliers, 4 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      5      4      9      4     10      6      4      9    155

Initial Chi^2=   2.71455
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.91172
Current error model SIG(F2)^2 = 382.49*I_RAW +  21.40*I_BACK+(0.00000*<F2>)^2
Cycle 2, Chi^2=   0.96681
Current error model SIG(F2)^2 = 304.41*I_RAW +  70.88*I_BACK+(0.00000*<F2>)^2
Cycle 3, Chi^2=   0.99377
Current error model SIG(F2)^2 = 280.59*I_RAW +  86.86*I_BACK+(0.00000*<F2>)^2
Cycle 4, Chi^2=   0.99845
Current error model SIG(F2)^2 = 274.95*I_RAW +  91.77*I_BACK+(0.00000*<F2>)^2
Cycle 5, Chi^2=   0.99958
Current error model SIG(F2)^2 = 273.43*I_RAW +  93.19*I_BACK+(0.00000*<F2>)^2
Cycle 6, Chi^2=   0.99988
Current error model SIG(F2)^2 = 273.00*I_RAW +  93.60*I_BACK+(0.00000*<F2>)^2
Final Chi^2=   0.99988
Final error model SIG(F2)^2 = 273.00*I_RAW +  93.60*I_BACK+(0.00000*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   3524243-    348858           568        785272.37          27.58     100.00
    348815-    153194           568        226300.75          13.53     100.00
    153182-     88080           568        112311.71           9.68      99.65
     87987-     50830           568         69546.25           6.86      97.36
     50830-     31585           568         40714.50           4.93      91.73
     31571-     18821           568         24584.74           3.76      65.14
     18807-      9845           568         14134.63           2.71      30.46
      9836-      4542           568          6969.79           1.68       3.70
      4533-      1174           568          2843.58           1.02       0.18
      1169-    -21721           573         -1901.14          -0.33       0.00
------------------------------------------------------------------------------------
   3524243-    -21721          5685        127963.40           7.14      58.77
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           568        388602.06          17.92       82.39
      1.87-      1.60           568        190670.23          10.97       74.82
      1.60-      1.34           568        203311.72           9.86       76.23
      1.34-      1.22           568         88738.98           6.44       63.03
      1.22-      1.10           568        139210.94           8.40       74.30
      1.10-      1.02           568         90619.90           6.12       69.89
      1.02-      0.93           568         60642.28           3.79       47.89
      0.93-      0.87           568         44533.22           3.08       41.20
      0.87-      0.82           568         45368.21           2.79       32.57
      0.82-      0.71           573         28809.30           2.04       25.65
------------------------------------------------------------------------------------
      6.42-      0.71          5685        127963.40           7.14       58.77
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.42-      1.87           568        388602.06          17.92       82.39
      6.42-      1.60          1136        289636.14          14.44       78.61
      6.42-      1.34          1704        260861.34          12.91       77.82
      6.42-      1.22          2272        217830.75          11.29       74.12
      6.42-      1.10          2840        202106.79          10.72       74.15
      6.42-      1.02          3408        183525.64           9.95       73.44
      6.42-      0.93          3976        165970.87           9.07       69.79
      6.42-      0.87          4544        150791.17           8.32       66.22
      6.42-      0.82          5112        139077.50           7.71       62.48
      6.42-      0.71          5685        127963.40           7.14       58.77
------------------------------------------------------------------------------------
      6.42-      0.71          5685        127963.40           7.14       58.77
 
Scale applied to data: s=0.284 (maximum obs:3524243.000,used system gain:90.0,electrons/ADU:2.10)!

Without outlier rejection...
Rint      0.175; Rsigma      0.083:  data 5685  -> merged 210
With outlier rejection...
Rint      0.162; Rsigma      0.083:  data 5654  -> merged 210
Rejected total: 31, method kkm 9, method Blessing 22

Completeness
direct cell (a, b, c) = (3.869, 3.869, 12.864), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.709300
dmin, dmax value (Ang): 0.713957, 6.431963


completeness table (Laue group: P4/mmm (tetra-c), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  12.90 -    2.14       15       16    29.73    93.75      446
   2.08 -    1.60       16       16    47.38   100.00      758
   1.55 -    1.29       16       16    41.81   100.00      669
   1.29 -    1.18       16       16    40.31   100.00      645
   1.17 -    1.07       16       16    33.38   100.00      534
   1.06 -    0.97       16       16    35.31   100.00      565
   0.97 -    0.93       16       16    27.19   100.00      435
   0.93 -    0.88       16       16    23.94   100.00      383
   0.88 -    0.85       16       16    25.94   100.00      415
   0.84 -    0.80       19       19    22.95   100.00      436
 ---------------------------------------------------------------
  12.90 -    0.80      162      163    32.63    99.39     5286
DELETE INFO: Deleting .hklgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Mon May 08 21:31:12 2017     *
		*          version 2.3. 3                                        *
		******************************************************************


		Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET),compiled Aug 13 2014,18:06:16


Original cell in Angstroms and degrees: 

   3.866855   3.870703  12.863296  90.0097  90.0467  89.9873 

    5636 Reflections read from file CaKFe4As4_S7.hkl; mean (I/sigma) =    6.90


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2813   2825   2782   2818   4210   3759   3779   5636


N (int>3sigma) =      0   1625   1659   1756   1449   2520   2176   2188   3282


Mean intensity =    0.0   39.0   38.7   26.5   17.4   34.8   38.7   38.5   38.0


Mean int/sigma =    0.0    7.2    7.1    6.3    4.5    6.9    6.9    6.9    6.9

Lattice type: P chosen          Volume:       192.53

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.0000  0.0000  1.0000

Unitcell:       3.867    3.871   12.863   89.99   89.95   89.99 

Niggli form:     a.a =    14.953      b.b =    14.982      c.c =   165.464
                 b.c =     0.008      a.c =     0.041      a.b =     0.003 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [11]  err=   0.051    TETRAGONAL P-lattice R(int) = 0.161 [  5348] Vol =    192.5
Cell:    3.867   3.871  12.863   89.99   89.95   89.99    Volume:       192.53
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [13]  err=   0.051  ORTHORHOMBIC C-lattice R(int) = 0.160 [  5304] Vol =    385.1
Cell:    5.472   5.471  12.863   90.03   89.96   89.94    Volume:       385.06
Matrix:-1.0000 -1.0000  0.0000  1.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [32]  err=   0.042  ORTHORHOMBIC P-lattice R(int) = 0.158 [  5282] Vol =    192.5
Cell:    3.867   3.871  12.863   89.99   89.95   89.99    Volume:       192.53
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.044    MONOCLINIC C-lattice R(int) = 0.159 [  5070] Vol =    192.5
Cell:    5.472   5.471  12.863   90.03   90.04   90.06    Volume:       385.06
Matrix:-1.0000 -1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [14]  err=   0.044    MONOCLINIC C-lattice R(int) = 0.159 [  5070] Vol =    192.5
Cell:    5.472   5.471  12.863   89.97   90.04   89.94    Volume:       385.06
Matrix: 1.0000  1.0000  0.0000 -1.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [33]  err=   0.009    MONOCLINIC P-lattice R(int) = 0.158 [  5050] Vol =    192.5
Cell:    3.867   3.871  12.863   90.01   90.05   89.99    Volume:       192.53
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [34]  err=   0.041    MONOCLINIC P-lattice R(int) = 0.157 [  5093] Vol =    192.5
Cell:    3.867  12.863   3.871   89.99   90.01   90.05    Volume:       192.53
Matrix: 1.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -1.0000  0.0000
------------------------------------------------------------------------------
Option: [35]  err=   0.041    MONOCLINIC P-lattice R(int) = 0.157 [  5048] Vol =    192.5
Cell:    3.871   3.867  12.863   90.05   90.01   89.99    Volume:       192.53
Matrix: 0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.155 [  4650] Vol =    192.5
Cell:    3.867   3.871  12.863   89.99   89.95   89.99    Volume:       192.53
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

Option [11] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0   2813   2825   2782   2818   4210   3779   3759   5636


N (int>3sigma) =      0   1625   1659   1756   1449   2520   2188   2176   3282


Mean intensity =    0.0   39.0   38.7   26.5   17.4   34.8   38.5   38.7   38.0


Mean int/sigma =    0.0    7.2    7.1    6.3    4.5    6.9    6.9    6.9    6.9


Crystal system TETRAGONAL and Lattice type P selected

Mean |E*E-1| = 1.032 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
        42-- 41/43   n--  -21-   -b-   -c-   -n-   --c


 N        69   109   144    41   922   875   879   609
 N I>3s   42    67     0     0   657   544   513   352
 <I>    76.1  75.7   0.1  -0.2  35.3  44.0  22.7  33.7
 <I/s>   9.1   9.7   0.3   0.1   8.3   8.4   5.4   6.4


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

           P4/n 1 1    85     C     N     N     N     N      245      87    0.160     5215
         P4/nmm 1 1   129     C     N     N     N     N       81     746    0.160     5289

 P4/nmm		 4/mmm		 Tetragonal

  (1)  x, y, z                            (2) -x+1/2,-y+1/2, z 
  (3) -y+1/2, x, z                        (4)  y,-x+1/2, z 
  (5) -x, y+1/2,-z                        (6)  x+1/2,-y,-z 
  (7)  y+1/2, x+1/2,-z                    (8) -y,-x,-z 
  (9) -x,-y,-z                           (10)  x+1/2, y+1/2,-z 
 (11)  y+1/2,-x,-z                       (12) -y, x+1/2,-z 
 (13)  x,-y+1/2, z                       (14) -x+1/2, y, z 
 (15) -y+1/2,-x+1/2, z                   (16)  y, x, z 
   
Chemical formula: Ca1 K1 Fe4 As4; Z=1.0 (Mo-wavelength)
   
EXPORTING .INS FILE

TITL CaKFe4As4_S7 in P4/nmm 
REM P4/nmm (#129 in standard setting)
CELL 0.71073   3.866855   3.870703  12.863296  89.9903  89.9533  89.9873
ZERR    1.00   0.000465   0.000487   0.001638   0.0103   0.0100   0.0100
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -y+1/2, x, z 
SYMM  y,-x+1/2, z 
SYMM -x, y+1/2,-z 
SYMM  x+1/2,-y,-z 
SYMM  y+1/2, x+1/2,-z 
SYMM -y,-x,-z 
SFAC K Ca Fe As
UNIT 1.00 1.00 4.00 4.00
TREF
HKLF 4
END
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P4/mmm
                      #        #        #      average    mean      mean        
         intensity measured   kept    unique  redundancy   F2     F2/sig(F2)   Rint   Rsigma
--------------------------------------------------------------------------------------------
  2732459-  241612      819      798       26   30.7    631265.25    23.78    0.135    0.185
   226634-   93856      767      761       26   29.3    144725.15    10.48    0.180    0.248
    93005-   46220      813      812       26   31.2     72762.81     7.06    0.216    0.300
    45806-   25383      798      797       26   30.7     34520.92     4.32    0.274    0.340
    23995-   11838      766      766       26   29.5     17650.67     3.10    0.306    0.416
    11737-    5509      489      488       26   18.8      8155.46     1.61    0.406    0.578
     5292-    1702      705      704       26   27.1      3073.69     0.91    0.646    1.178
     1603-   -8995      528      528       28   18.9       -70.21     0.12    0.993    3.043
------------------------------------------------------------------------------------------
  2732459-   -8995     5685     5654      210   26.9    127362.78     7.07    0.162    0.222
 

Statistics vs resolution - point group symmetry: P4/mmm
resolu-      #        #        #               average    mean      mean          
tion(A)   measured   kept    unique           redundancy   F2     F2/sig(F2)   Rint   Rsigma   RsigmaA
------------------------------------------------------------------------------------------------------
 inf-1.69      932      926       26            35.6    325644.62    15.78    0.128    0.175     0.040
1.67-1.26     1119     1115       26            42.9    143096.11     8.13    0.143    0.164     0.073
1.26-1.07      960      950       26            36.5    116369.37     7.10    0.187    0.262     0.093
1.07-0.94      843      841       26            32.3     87877.51     5.43    0.220    0.323     0.124
0.94-0.88      673      670       26            25.8     49225.07     3.34    0.241    0.306     0.194
0.87-0.81      653      651       26            25.0     43329.80     2.73    0.224    0.281     0.202
0.81-0.76      356      355       26            13.7     23108.02     1.71    0.348    0.483     0.321
0.76-0.71      149      146       28             5.2     35358.54     2.53    0.247    0.279     0.278
------------------------------------------------------------------------------------------------------
 inf-0.71     5685     5654      210            26.9    127362.78     7.07    0.162    0.222     0.083
 inf-0.80     5313     5286      162            32.6    134381.77     7.42    0.160    0.215     0.080
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P4/mmm
resolu-      #        #        #       %       average    mean      mean          
tion(A)    kept     theory   unique complete  redundancy   F2     F2/sig(F2)   Rint  RsigmaB
--------------------------------------------------------------------------------------------
 inf-1.69      926       27       26   96.3     35.6    325644.62    87.97    0.128    0.008
1.67-1.26     1115       26       26  100.0     42.9    143096.11    51.61    0.143    0.012
1.26-1.07      950       26       26  100.0     36.5    116369.37    40.85    0.187    0.018
1.07-0.94      841       26       26  100.0     32.3     87877.51    30.42    0.220    0.025
0.94-0.88      670       26       26  100.0     25.8     49225.07    16.60    0.241    0.043
0.87-0.81      651       26       26  100.0     25.0     43329.80    12.84    0.224    0.041
0.81-0.76      355       26       26  100.0     13.7     23108.02     6.95    0.348    0.115
0.76-0.71      146       38       28   73.7      5.2     35358.54     6.66    0.247    0.136
--------------------------------------------------------------------------------------------
 inf-0.71     5654      221      210   95.0     26.9    127362.78    40.03    0.162    0.022
 inf-0.80     5286      163      162   99.4     32.6    134381.77    42.34    0.160    0.016
Reading tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_proffitpeak"
PH S info: 4191 peaks in the peak location table
4191 peak locations are merged to 1643 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 1643 unindexed peaks to the CrysAlis peak table (1643 with profile info)

UM TTT - Duisenberg-like algorithm lattice finding - Agilent 2004-2012 (version: 1.5)

UM TTT INFO: random number seed 1494324695!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
Peak table: 500(sub) 1643(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 1643(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.01030
Make T-vectors: 30.33993
Make unit cell: 0.07693
Primitive unit cell refinement
UB fit with 1301 obs out of 1643 (total:1643,skipped:0) (79.18%)
   UB - matrix:
       0.095838    0.057319   -0.043736   (  0.000042    0.000043    0.000015 )
      -0.066957   -0.138786   -0.029733   (  0.000044    0.000045    0.000015 )
      -0.141158    0.104928   -0.015393   (  0.000045    0.000047    0.000016 )
   M - matrix:
       0.033594   -0.000025   -0.000028   (  0.000016    0.000012    0.000004 )
      -0.000025    0.033557    0.000005   (  0.000012    0.000017    0.000004 )
      -0.000028    0.000005    0.003034   (  0.000004    0.000004    0.000002 )
    unit cell:
       3.8699(10)  3.8720(10) 12.878(3)       
      90.03(2)    89.84(2)    89.96(2)  
      V = 192.97(8) 
   No constraint
   UB - matrix:
       0.095659   -0.057457    0.043750   (  0.000039    0.000041    0.000015 )
      -0.067132    0.138638    0.029743   (  0.000041    0.000043    0.000015 )
      -0.141168   -0.105048    0.015345   (  0.000042    0.000044    0.000016 )
   M - matrix:
       0.033586    0.000026    0.000022   (  0.000015    0.000011    0.000004 )
       0.000026    0.033557   -0.000002   (  0.000011    0.000016    0.000004 )
       0.000022   -0.000002    0.003034   (  0.000004    0.000004    0.000002 )
   Constraint
   UB - matrix:
       0.095659   -0.057457    0.043750   (  0.000039    0.000041    0.000015 )
      -0.067132    0.138638    0.029743   (  0.000041    0.000043    0.000015 )
      -0.141168   -0.105048    0.015345   (  0.000042    0.000044    0.000016 )
   M - matrix:
       0.033588    0.000000    0.000000   (  0.000007    0.000000    0.000000 )
       0.000000    0.033588    0.000000   (  0.000000    0.000007    0.000000 )
       0.000000    0.000000    0.003035   (  0.000000    0.000000    0.000002 )
UB fit with 1418 obs out of 1643 (total:1643,skipped:0) (86.31%)
    unit cell:
       3.8704(9)  3.8720(9) 12.877(3)       
      89.99(2)   90.13(2)   90.04(2)  
      V = 192.98(8) 
    unit cell:
       3.8711(4)  3.8711(4) 12.878(4)       
      90.0       90.0       90.0      
      V = 192.98(6) 
UM TTT INFO: Unit cell not found. Previous settings restored
um TTT end at 30.641801 seconds
WD P/CAL INFO: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_cracker.par written
Writing tabbin file: "C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_peakhunt"
WD P/CAL INFO: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_cracker.par written
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!

 * * * CRYSALIS UNWARP * * *

Unwarping started at Tue May 09 11:19:28 2017
UNWARP INFO: Start of layer extraction
Layer 1:
O: 0.000  0.000  0.000; L1: 0.000  1.000  0.000; L2: 0.000  0.000  1.000
UNWARP INFO: run 1 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 2 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 3 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 4 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 5 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 6 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 7 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 8 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 9 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 10 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 11 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 12 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Layer 1:
O: 0.000  0.000  0.000; L1: 0.000  1.000  0.000; L2: 0.000  0.000  1.000
File: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\unwarp\CaKFe4As4_S7_0_k_l.img
UNWARP INFO: Start of layer extraction
Layer 2:
O: 0.000  0.000  0.000; L1: 1.000  0.000  0.000; L2: 0.000  0.000  1.000
UNWARP INFO: run 1 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 2 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 3 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 4 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 5 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 6 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 7 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 8 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 9 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 10 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 11 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 12 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Layer 2:
O: 0.000  0.000  0.000; L1: 1.000  0.000  0.000; L2: 0.000  0.000  1.000
File: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\unwarp\CaKFe4As4_S7_h_0_l.img
UNWARP INFO: Start of layer extraction
Layer 3:
O: 0.000  0.000  0.000; L1: 1.000  0.000  0.000; L2: 0.000  1.000  0.000
UNWARP INFO: run 1 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 2 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 3 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 4 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 5 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 6 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 7 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 8 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 9 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 10 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 11 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
UNWARP INFO: run 12 started with pixels for extraction
CCD reject setup (a_21_050209.ccd): valid corners=4 polygons=0
CCD reject setup:
Corner(s): (-1,-1),(-1,80),(80,-1); (-1,1024),(31,1024),(-1,992); (1024,1024),(1024,987),(987,1024); (1024,-1),(944,-1),(1024,80); 
Layer 3:
O: 0.000  0.000  0.000; L1: 1.000  0.000  0.000; L2: 0.000  1.000  0.000
File: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\unwarp\CaKFe4As4_S7_h_k_0.img
Unwarping ended at Tue May 09 11:20:49 2017
UM SHAPE
ABS DISPLAY
ABS DISPLAY
WD P/CAL INFO: C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\CaKFe4As4_S7_cracker.par written
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
rd i C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\unwarp\CaKFe4As4_S7_0_k_l.img
rd i C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\unwarp\CaKFe4As4_S7_0_k_l.img
wd jpgbmp C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\unwarp\0kl.JPG
rd i C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\unwarp\CaKFe4As4_S7_h_0_l.img
wd jpgbmp C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\frames\k0l.JPG
rd i C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\unwarp\CaKFe4As4_S7_h_k_0.img
wd jpgbmp C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\frames\hk0.JPG
rd i C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\unwarp\CaKFe4As4_S7_h_0_l.img
wd jpgbmp C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\unwarp\h0l.JPG
rd i C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\unwarp\CaKFe4As4_S7_h_k_0.img
wd jpgbmp C:\Data\MattBristow\CaKFe4As4\CaKFe4As4_S7\unwarp\hk0.JPG
