Recently devised techniques for powder pattern decomposition will be discussed: they exploit the supplementary information available during the phasing process, so improving by far the pattern decomposition and the crystal structure solution process. A new package, EXPO, integrates EXTRA [1], a Le Bail-based [2] full pattern decomposition program, with a new version of SIRPOW.92 [3], a direct methods package optimized for powder data. Different ways of combining various kinds of structural information will be discussed and some applications to test structures will be presented.
Toward EXPO: From the Powder Pattern to the Crystal Structure
ALTOMARE A;CARROZZINI B;CASCARANO GL;GIACOVAZZO C;GUAGLIARDI A;MOLITERNI AGG;RIZZI R
1998
Abstract
Recently devised techniques for powder pattern decomposition will be discussed: they exploit the supplementary information available during the phasing process, so improving by far the pattern decomposition and the crystal structure solution process. A new package, EXPO, integrates EXTRA [1], a Le Bail-based [2] full pattern decomposition program, with a new version of SIRPOW.92 [3], a direct methods package optimized for powder data. Different ways of combining various kinds of structural information will be discussed and some applications to test structures will be presented.File in questo prodotto:
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