Automatic structure determination from powder data with EXPO2004

EXPO2004 is the updated version of the EXPO program [Altomare et al. (1999). J. Appl. Cryst. 32, 339–340]. The traditional steps of the ab initio powder solution process are performed automatically: indexing, space‐group determination, decomposition of the pattern for extracting the observed structu...

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Bibliographic Details
Published in:Journal of applied crystallography 2004-12, Vol.37 (6), p.1025-1028
Main Authors: Altomare, Angela, Caliandro, Rocco, Camalli, Mercedes, Cuocci, Corrado, Giacovazzo, Carmelo, Moliterni, Anna Grazia Giuseppina, Rizzi, Rosanna
Format: Article
Language:English
Subjects:
computer programs
Condensed matter: structure, mechanical and thermal properties
Crystalline state (including molecular motions in solids)
Exact sciences and technology
EXPO
Physics
Structure of solids and liquids
crystallography
Theory of crystal structure, crystal symmetry
calculations and modeling
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Summary:EXPO2004 is the updated version of the EXPO program [Altomare et al. (1999). J. Appl. Cryst. 32, 339–340]. The traditional steps of the ab initio powder solution process are performed automatically: indexing, space‐group determination, decomposition of the pattern for extracting the observed structure‐factor moduli, structure solution by direct methods, model refinement by Rietveld technique. Special strategies may be applied to improve both the estimates of the extracted structure‐factor moduli and the quality of the structure model. In addition, the use of special procedures exploiting available supplementary information on molecular geometry can be successfully adopted. The graphical interface has also been improved.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889804021417