Journal article

CRYSTALS version 12: software for guided crystal structure analysis

Abstract:: The determination of small-molecule structures from single-crystal X-ray data is being carried out by researchers with little or no crys- tallographic training. At the same time, completely automatic crystal structure analysis can still only be achieved under very favourable conditions. Many of the problems that cause automatic systems to fail could be resolved with suitable chemical insight, and until this is built- in, programs continue to need human guidance. CRYSTALS version 12 contains a modern crystallographic human-interface design, and novel strategies incorporating chemical knowledge and sensible crystallographic guidance into crystal structure analysis software.

Publication status:: Published

Peer review status:: Peer reviewed

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APA Style

Betteridge, P., Carruthers, J., Cooper, R., Prout, K., & Watkin, D. (2003). CRYSTALS version 12: software for guided crystal structure analysis. Journal of Applied Crystallography, 36(6), 1487.

MLA Style

Betteridge, P., et al. “CRYSTALS Version 12: Software for Guided Crystal Structure Analysis.” Journal of Applied Crystallography, Publisher's version, vol. 36, no. 6, International Union of Crystallography, 2003, p. 1487.

Chicago Style

Betteridge, P, J Carruthers, R Cooper, K Prout, and D Watkin. 2003. “CRYSTALS Version 12: Software for Guided Crystal Structure Analysis.” Journal of Applied Crystallography 36 (6): 1487.
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Files:: Electronic reprint

(Preview, Version of record, pdf, 141.0KB, Terms of use)

Publisher copy:: 10.1107/S0021889803021800

Authors

+ Betteridge, P More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Chemistry Research Laboratory
Role:: Author

+ Carruthers, J More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Chemistry Research Laboratory
Role:: Author

+ Cooper, R More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Chemistry Research Laboratory
Role:: Author

+ Prout, K More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Chemistry Research Laboratory
Role:: Author

+ Watkin, D More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Chemistry Research Laboratory
Role:: Author

Publisher:: International Union of Crystallography
Journal:: Journal of Applied Crystallography More from this journal
Volume:: 36
Issue:: 6
Pages:: 1487
Publication date:: 2003-12-01
Edition:: Publisher's version
DOI:: 10.1107/S0021889803021800
ISSN:: 0021-8898

Language:: English
Keywords:: small molecule

crystal structure

single crystal

refinement and analysis

X-ray diffraction
Subjects:: Chemical crystallography

Crystallography
UUID:: uuid:20bf3713-d879-46e2-bd40-a27cc9539e54
Local pid:: ora:6555
Deposit date:: 2012-11-09

Terms of use

Copyright holder:: International Union of Crystallography
Copyright date:: 2003

Licence:: Terms and Conditions of Use for Oxford University Research Archive

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