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EXTRA : a program for extracting structure‐factor amplitudes from powder diffraction data
Author(s) -
Altomare A.,
Burla M. C.,
Cascarano G.,
Giacovazzo C.,
Guagliardi A.,
Moliterni A. G. G.,
Polidori G.
Publication year - 1995
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/s0021889895005619
Subject(s) - amplitude , structure factor , diffraction , reflection (computer programming) , extraction (chemistry) , process (computing) , basis (linear algebra) , factor (programming language) , computer science , algorithm , physics , materials science , optics , crystallography , mathematics , chemistry , geometry , chromatography , programming language , operating system
Extraction of structure‐factor amplitudes from a powder diffraction pattern is not a straightforward procedure. Peak overlapping and background estimation are the main obstacles to the process: they may introduce strong correlations among reflection intensities and heavy errors in their estimates. The program EXTRA is described, which, on the basis of the Le Bail algorithm, is able reliably to estimate the structure‐factor amplitudes in a fully automatic way.