- 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
- Files:
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(pdf, 450.6KB)
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- Publisher copy:
- 10.1107/S0021889804009847
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- Funding agency for:
- Richard Ian Cooper
- Publisher:
- International Union of Crystallography Publisher's website
- Journal:
- Journal of Applied Crystallography Journal website
- Volume:
- 37
- Issue:
- 4
- Pages:
- 545-550
- Publication date:
- 2004-01-01
- DOI:
- ISSN:
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0021-8898
- URN:
-
uuid:d46ca9b2-db4a-4c18-98e1-1b49a4443991
- Local pid:
- ora:6553
- Language:
- English
- Subjects:
- Copyright holder:
- International Union of Crystallography
- Copyright date:
- 2004
- License:
- 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).
Journal article
CRYSTALS enhancements: refinement of atoms continuously disordered along a line, on a ring or on the surface of a sphere
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+ Engineering and Physical Sciences Research Council
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