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




Links & Downloads


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:
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
Publisher Website: http://www.iucr.org/
Host: Journal of Applied Crystallography see more from them
Publication Website: http://journals.iucr.org/j/
Volume: 45
Issue: 5
Extent: 1057-1060
Issue Date: 2012-October
Copyright Date: 2012
Issn: 0021-8898
Urn: uuid:861c1bc5-59f3-4a7a-834c-b5ff64d966d7
Item Description
Type: Article: post-print;
Language: en
Version: Publisher's version
Member of collection : ora:articles
Alternate metadata formats
Copyright Holder: International Union of Crystallography
Access Condition: Readers of this article may, without needing to seek permission from the IUCr: 1) save to hard disk a local copy of the article for their personal use; 2) print off one or more copies of the article for their personal use (they may not disseminate copies to third parties); 3) include brief extracts from the article or abstract, without revision or modification, in their own publications so long as the original source is acknowledged and a full bibiographic reference given. For all other uses, please see the page "Permissions requests" ( http://journals.iucr.org/services/permissions.html).
Terms of Use: Click here for our Terms of Use