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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 and 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

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Publisher copy:
10.1107/S0021889804009847

Authors


Schroder, L More by this author
Watkin, DJ More by this author
Cousson, A More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Journal:
JOURNAL OF APPLIED CRYSTALLOGRAPHY
Volume:
37
Issue:
4
Pages:
545-550
Publication date:
2004-08-05
DOI:
ISSN:
0021-8898
URN:
uuid:2ae9febb-c5a2-4eaa-9003-1757d8f98c24
Source identifiers:
39153
Local pid:
pubs:39153
Language:
English

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