Journal article

CRYSTALS enhancements: asymmetric restraints

Abstract:: The traditional Waser distance restraint, the rigid-bond restraint and atomic displacement parameter (ADP) similarity restraints have an equal influence on both atoms involved in the restraint. This may be inappropriate in cases where it can reasonably be expected that the precision of the determination of the positional parameters and ADPs is not equal, e.g. towards the extremities of a librating structure or where one atom is a significantly stronger scatterer than the other. In these cases, the traditional restraint feeds information from the poorly defined atom to the better defined atom, with the possibility that its characteristics become degraded. The modified restraint described here feeds information from the better defined atom to the more poorly defined atom with minimal feedback.

Publication status:: Published

Peer review status:: Peer reviewed

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APA Style

Cooper, R., Thorn, A., & Watkin, D. (2012). CRYSTALS enhancements: asymmetric restraints. Journal of Applied Crystallography, 45(5), 1057–1060.

MLA Style

Cooper, R., et al. “CRYSTALS Enhancements: Asymmetric Restraints.” Journal of Applied Crystallography, Publisher's version, vol. 45, no. 5, International Union of Crystallography, 2012, pp. 1057–60.

Chicago Style

Cooper, R, A Thorn, and D Watkin. 2012. “CRYSTALS Enhancements: Asymmetric Restraints.” Journal of Applied Crystallography 45 (5): 1057–60.
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Files:: Electronic reprint

(Preview, Version of record, pdf, 289.9KB, Terms of use)

Publisher copy:: https://dx.doi.org/10.1107/S0021889812035790

Authors

+ Cooper, R More by this author

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

+ Thorn, A More by this author

Institution:: University of Gottingen
Department:: Department of Structural Chemistry
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:: 45
Issue:: 5
Pages:: 1057-1060
Publication date:: 2012-10-01
Edition:: Publisher's version
DOI:: https://dx.doi.org/10.1107/S0021889812035790
ISSN:: 0021-8898

Language:: English
Keywords:: single crystal

X-ray diffraction

crystal structure

refinement and analysis

small molecule
Subjects:: Chemical crystallography

Structural chemistry

Crystallography
UUID:: uuid:861c1bc5-59f3-4a7a-834c-b5ff64d966d7
Local pid:: ora:6552
Deposit date:: 2012-11-09

Terms of use

Copyright holder:: International Union of Crystallography
Copyright date:: 2012

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

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