ORA Article: "CRYSTALS enhancements: refinement of atoms continuously disordered along a line, on a ring or on the surface of a sphere" - uuid:d46ca9b2-db4a-4c18-98e1-1b49a4443991

16 views

1 downloads

Article

Links & Downloads

http://ora.ox.ac.uk/objects/ora:6553

Reference: Ludger Schroeder, David J. Watkin, Alain Cousson et al., (2004). CRYSTALS enhancements: refinement of atoms continuously disordered along a line, on a ring or on the surface of a sphere. Journal of Applied Crystallography, 37 (4), 545-550.

Citable link to this page: http://ora.ox.ac.uk/objects/uuid:d46ca9b2-db4a-4c18-98e1-1b49a4443991
 
Title: CRYSTALS enhancements: refinement of atoms continuously disordered along a line, on a ring or on the surface of a sphere

Abstract: The program CRYSTALS [Betteridge, Carruthers, Cooper, Prout & Watkin (2003). J. Appl. Cryst. 36, 1487] has been extended to include an option for the refinement of a continuous electron density distribution lying along a line, a ring or on the surface of a sphere. These additional non-atomic electron distributions can be refined in any combination with traditional anisotropically distributed spherical atoms, including the refinement of `partial' atoms overlapping with the special electron distributions.


Publication status:Published
Peer Review status:Peer reviewed
Digital Origin:Born digital
About The Authors
institutionLaboratoire Leon Brillouin (CEA-CNRS), CE Saclay
fundingCEA
 
institutionUniversity of Oxford
facultyMathematical,Physical & Life Sciences Division - Chemistry - Chemistry Research Laboratory
 
institutionLaboratoire Leon Brillouin (CEA-CNRS), CE Saclay
 
institutionUniversity of Oxford
facultyMathematical,Physical & Life Sciences Division - Chemistry - Chemistry Research Laboratory
fundingEPSRC
 
institutionRWTH Aachen, Institut fur Kristallographie
 
Bibliographic Details
Publisher: International Union of Crystallography
Host: Journal of Applied Crystallography see more from them
Volume: 37
Issue: 4
Extent: 545-550
Issue Date: 2004
Copyright Date: 2004
Identifiers
Doi: 10.1107/S0021889804009847
Issn: 0021-8898
Urn: uuid:d46ca9b2-db4a-4c18-98e1-1b49a4443991
Item Description
Type: Article: post-print;
Language: en
Subjects:
Relationships
Member of collection : ora:articles
Alternate metadata formats
Rights
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