ORA Article: "CRYSTALS enhancements: asymmetric restraints" - uuid:861c1bc5-59f3-4a7a-834c-b5ff64d966d7

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Reference: Richard Ian Cooper, Andrea Thorn and David J. Watkin, (2012). CRYSTALS enhancements: asymmetric restraints. Journal of Applied Crystallography, 45 (5), 1057-1060.

Citable link to this page: http://ora.ox.ac.uk/objects/uuid:861c1bc5-59f3-4a7a-834c-b5ff64d966d7
 
Title: 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
Version:Publisher's version
Digital Origin:Born digital
About The Authors
institutionUniversity of Oxford
facultyMathematical,Physical & Life Sciences Division - Chemistry - Chemistry Research Laboratory
 
institutionUniversity of Gottingen
facultyDepartment of Structural Chemistry
 
institutionUniversity of Oxford
facultyMathematical,Physical & Life Sciences Division - Chemistry - Chemistry Research Laboratory
 
Bibliographic Details
Publisher: International Union of Crystallography
Host: Journal of Applied Crystallography see more from them
Volume: 45
Issue: 5
Extent: 1057-1060
Issue Date: 2012-October
Copyright Date: 2012
Identifiers
Doi: http://dx.doi.org/10.1107/S0021889812035790
Issn: 0021-8898
Urn: uuid:861c1bc5-59f3-4a7a-834c-b5ff64d966d7
Item Description
Type: Article: post-print;
Language: en
Version: Publisher's version
Keywords:
Subjects:
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Member of collection : ora:articles
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Copyright Holder: International Union of Crystallography
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