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The combined use of Patterson and Monte Carlo methods for the decomposition of a powder diffraction pattern
Author(s) -
Altomare Angela,
Cuocci Corrado,
Giacovazzo Carmelo,
Moliterni Anna Grazia Giuseppina,
Rizzi Rosanna
Publication year - 2006
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/s0021889805041798
Subject(s) - powder diffraction , decomposition , diffraction , monte carlo method , inversion (geology) , ab initio , set (abstract data type) , computer science , materials science , algorithm , statistical physics , crystallography , chemistry , mathematics , optics , physics , statistics , geology , organic chemistry , paleontology , programming language , structural basin
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.