The combined use of Patterson and Monte Carlo methods for the decomposition of a powder diffraction pattern
-
Published:2006-03-12
Issue:2
Volume:39
Page:145-150
-
ISSN:0021-8898
-
Container-title:Journal of Applied Crystallography
-
language:
-
Short-container-title:J Appl Cryst
Author:
Altomare Angela,Cuocci Corrado,Giacovazzo Carmelo,Moliterni Anna Grazia Giuseppina,Rizzi Rosanna
Abstract
The success ofab initiocrystal 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 inEXPO2005, an updated version ofEXPO2004, and successfully applied to a set of known organic and inorganic structures.
Publisher
International Union of Crystallography (IUCr)
Subject
General Biochemistry, Genetics and Molecular Biology
Cited by
4 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Direct Phasing of Crystalline Materials from X-ray Powder Diffraction;Computational Modeling of Objects Presented in Images. Fundamentals, Methods, and Applications;2017
2. PowderShake-and-BakeMethod;Zeitschrift für Kristallographie Supplements;2009-09
3. Structure determination from powder diffraction data;Acta Crystallographica Section A Foundations of Crystallography;2007-12-21
4. Expo2006: A Tool for Powder Crystallography;Solid State Phenomena;2007-12