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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 & 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

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Publisher copy:
10.1107/S0021889804009847

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Institution:
Laboratoire Leon Brillouin (CEA-CNRS), CE Saclay
Role:
Author
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Institution:
University of Oxford
Department:
Mathematical, Physical & Life Sciences Division - Chemistry - Chemistry Research Laboratory
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Author
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Institution:
Laboratoire Leon Brillouin (CEA-CNRS), CE Saclay
Role:
Author
More by this author
Institution:
University of Oxford
Department:
Mathematical, Physical & Life Sciences Division - Chemistry - Chemistry Research Laboratory
Role:
Author
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Institution:
RWTH Aachen, Institut fur Kristallographie
Role:
Author
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Funding agency for:
Ludger Schroeder
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:
0021-8898
URN:
uuid:d46ca9b2-db4a-4c18-98e1-1b49a4443991
Local pid:
ora:6553
Language:
English
Subjects:

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