The combined use of Patterson and Monte Carlo methods for the decomposition of a powder diffraction pattern.
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- Authors:
- Altomare, Angela
Cuocci, Corrado
Giacovazzo, Carmelo
Moliterni, Anna Grazia Giuseppina
Rizzi, Rosanna - Source:
Journal of Applied Crystallography . Apr2006, Vol. 39 Issue 2, p145-150. 6p. 2 Diagrams, 2 Charts, 3 Graphs.- Publication Date:
- 2006-04-01
- Language:
- English
- Abstract:
- The success of ab initio crystal structure solution by powder diffraction data is strictly related to the quality of the integrated intensity estimates. A new method that is able to improve the pattern decomposition step has been developed. It combines the inversion of a suitably modified Patterson map with the use of the Hamming codes [13,10] and [40,36] in order to explore more decomposition trials. The new approach has been introduced in EXPO2005, an updated version of EXPO2004, and successfully applied to a set of known organic and inorganic structures. [ABSTRACT FROM AUTHOR]
- Format:
- Academic Journal
- DOI:
- 10.1107/S0021889805041798
- Database:
- Academic Search Premier
- Journal:
- Journal of Applied Crystallography
- Volume:
- 39
- Issue:
- 2
- Page Start:
- 145
- Page Count:
- 6
- ISSN:
- 00218898
