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Determination of crystal structures with large known fragments directly from measured X‐ray powder diffraction intensities
Author(s) -
Rius J.,
Miravitlles C.
Publication year - 1988
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/s0021889888000603
Subject(s) - diffraction , powder diffraction , intensity (physics) , x ray , fourier transform , x ray crystallography , materials science , crystallography , crystal (programming language) , symmetry (geometry) , crystal structure , optics , physics , chemistry , geometry , mathematics , computer science , programming language , quantum mechanics
A strategy for the determination of crystal structures with large known fragments directly from measured X‐ray powder diffraction intensities is presented. It is based on the automated full‐symmetry Patterson search method described by Rius & Miravitlles [ J. Appl. Cryst. (1987). 20 , 261–269] where the Fourier coefficients of the observed Patterson function are modified to allow the use of powder diffraction intensity data. Its application to two structures, one with simulated and one with experimental data, is shown.