Journal article
HUG and SQUEEZE: using CRYSTALS to incorporate resonant-scattering in the SQUEEZE structure factor contributions to determine absolute structure
- Abstract:
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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 scattering from atoms in the disordered region. Straightforward determination of absolute structure from crystals where the strongly resonantly scattering atoms are not resolved has therefore not been possible.
Using an approximate resonant scattering correction to the X-ray scattering from the disordered regions we have developed and tested a procedure (HUG) to recover the absolute structure using conventional Flack x refinement or other post-refinement determination methods.
Results show that in favourable cases the HUG method works well and the absolute structure can be correctly determined. It offers no useful improvement in cases where the original correction for the disordered region scattering density is problematic, for example when a large fraction of the scattering density in the crystal is disordered, or when voids are not occupied equally by the disordered species. Crucially however, if the approach does not work for a given structure, the statistics for the absolute structure measures are not improved, meaning it is unlikely to lead to misassignment of absolute structure.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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(Preview, Version of record, pdf, 1.6MB, Terms of use)
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- Publisher copy:
- 10.1107/S2053229617013304
- 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:
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2053-2296
- Keywords:
- Pubs id:
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pubs:729232
- UUID:
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uuid:f8cf5a21-02cd-4f24-9619-729a254e940e
- Local pid:
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pubs:729232
- Source identifiers:
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729232
- Deposit date:
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2017-09-18
Terms of use
- Copyright holder:
- 2017 International Union of Crystallography
- Copyright date:
- 2017
- Notes:
- This is the publisher's version of the article. The final version is available online from International Union of Crystallography at: 10.1107/S2053229617013304
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