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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...

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Publication status:
Published
Peer review status:
Peer reviewed

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

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Chemistry Research Laboratory
Role:
Author
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Institution:
University of Gottingen
Department:
Department of Structural Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Chemistry Research Laboratory
Role:
Author
Publisher:
International Union of Crystallography Publisher's website
Journal:
Journal of Applied Crystallography Journal website
Volume:
45
Issue:
5
Pages:
1057-1060
Publication date:
2012-10-01
DOI:
ISSN:
0021-8898
Language:
English
Keywords:
Subjects:
UUID:
uuid:861c1bc5-59f3-4a7a-834c-b5ff64d966d7
Local pid:
ora:6552
Deposit date:
2012-11-09

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