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Powder diffraction: the new automatic least‐squares Fourier recycling procedure in EXPO2005
Author(s) -
Cuocci Corrado,
Altomare Angela,
Moliterni Anna Grazia Giuseppina,
Rizzi Rosanna,
Giacovazzo Carmelo
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/s0021889806017912
Subject(s) - diffraction , weighting , fourier transform , reflection (computer programming) , rietveld refinement , least squares function approximation , powder diffraction , computer science , algorithm , refining (metallurgy) , crystallography , optics , materials science , mathematics , chemistry , statistics , physics , mathematical analysis , metallurgy , acoustics , estimator , programming language
The Rietveld method is the most widely used approach for refining crystal structures from powder diffraction patterns. It requires sufficiently accurate structure models and user skill. A method is described which is often able to complete and refine a structure model by using an automatic least‐squares procedure applicable to reflection integrated intensities. A weighting scheme has been devised that is capable of taking into account the lower accuracy of the estimates of the overlapping reflections.