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HUG and SQUEEZE: using CRYSTALS to incorporate resonant-scattering in the SQUEEZE structure factor contributions to determine absolute structure

Abstract:

The resonant scattering contributions to single crystal X-ray diffraction data enables the absolute structure of crystalline materials to be determined.

Crystal structures can be determined even if they contain considerably disordered regions because a correction is available via a discrete Fourier transform of the residual electron density to approximate the X-ray scattering from the disordered region. However the corrected model can not normally account for resonant scat...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1107/S2053229617013304

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author

Contributors

Role:
Editor
More from this funder
Name:
Engineering and Physical Sciences Research Council
Funding agency for:
Cooper, RI
Grant:
EP/K013009/1
Publisher:
International Union of Crystallography
Journal:
Acta Crystallographica Section C: Structural Chemistry More from this journal
Volume:
C73
Issue:
11
Pages:
845-853
Publication date:
2017-11-01
Acceptance date:
2017-09-18
DOI:
ISSN:
2053-2296
Keywords:
Pubs id:
pubs:729232
UUID:
uuid:f8cf5a21-02cd-4f24-9619-729a254e940e
Local pid:
pubs:729232
Source identifiers:
729232
Deposit date:
2017-09-18

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