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P‐RISCON : a real‐space scavenger for crystal structure determination from powder diffraction data
Author(s) -
Masciocchi N.,
Bianchi R.,
Cairati P.,
Mezza G.,
Pilati T.,
Sironi A.
Publication year - 1994
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/s0021889893011112
Subject(s) - multiplet , diffraction , intensity (physics) , powder diffraction , lattice (music) , space (punctuation) , set (abstract data type) , crystallography , orientation (vector space) , crystal structure , geometry , computational physics , mathematics , materials science , chemistry , computer science , physics , optics , programming language , operating system , astronomy , acoustics , spectral line
A computer program, P‐RISCON , has been designed with the aim of finding the location and orientation of one or more independent fragments of known geometry in the unit cell from low‐angle X‐ray powder diffraction data only, provided that lattice parameters, space group and a set of integrated intensities are known. A three‐dimensional translational search is performed and, if required, rotations of each model about three orthogonal axes are applied, seeking the best match between observed and calculated data. No arbitrary partitioning of the intensity of severely overlapping reflections is required as the integrated intensity of a multiplet can be used as a single observation, thereby introducing very little error in its estimated value. A number of (known) test structures have been solved by this method.