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Solving crystal structures from powder data. V. Located molecular fragment and powder‐pattern decomposition
Author(s) -
Altomare Angela,
Giacovazzo Carmelo,
Guagliardi Antonietta,
Moliterni Anna Grazia Giuseppine,
Rizzi Rosanna
Publication year - 1999
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/s0021889899007165
Subject(s) - phaser , decomposition , fragment (logic) , powder diffraction , crystal structure , crystallography , orientation (vector space) , crystal (programming language) , materials science , process (computing) , computer science , chemistry , algorithm , mathematics , geometry , physics , optics , organic chemistry , programming language , operating system
In direct procedures for crystal structure solution from powder data, information on the location and orientation of a molecular fragment may readily become available. Such information may be used retrospectively to improve the powder‐pattern decomposition, with favourable effects on the phasing process. A method is described by which accurate estimation of a large number of structure‐factor moduli is possible by exploiting the prior partial structural information.