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Completion of crystal structures from powder data: the use of the coordination polyhedra
Author(s) -
Altomare Angela,
Giacovazzo Carmelo,
Guagliardi Antonietta,
Moliterni Anna Grazia Giuseppina,
Rizzi Rosanna
Publication year - 2000
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889800010852
Subject(s) - polyhedron , correctness , atom (system on chip) , powder diffraction , diffraction , crystallography , computer science , crystal structure , distortion (music) , coordination number , materials science , algorithm , chemistry , mathematics , physics , combinatorics , optics , quantum mechanics , ion , amplifier , computer network , bandwidth (computing) , embedded system
Direct methods applied to powder diffraction data often provide well located heavy atoms and unreliable light‐atom positions. The completion of the crystal structure is then not always straightforward and may require a considerable amount of user intervention. The heavy‐atom connectivity provided by the trial solution may be used to guess the nature of the coordination polyhedra. A Monte Carlo procedure is described which, in the absence of a well defined structural model, is able to locate the light atoms correctly under the restraints of the experimental heavy‐atom connectivity model. The correctness of the final model is assessed by criteria based on the agreement between the whole experimental diffraction pattern and the calculated one. The procedure requires little CPU computing time and has been implemented as a routine of EXPO [Altomare et al. (1999). J. Appl. Cryst. 32 , 339–340]. The method has proved to be sufficiently robust against the distortion of the coordination polyhedra and has been successfully applied to some test structures.