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EXPO2009 : structure solution by powder data in direct and reciprocal space
Author(s) -
Altomare Angela,
Camalli Mercedes,
Cuocci Corrado,
Giacovazzo Carmelo,
Moliterni Anna,
Rizzi Rosanna
Publication year - 2009
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/s0021889809042915
Subject(s) - direct methods , rietveld refinement , reciprocal lattice , reflection (computer programming) , ab initio , space (punctuation) , reciprocal , powder diffraction , process (computing) , computer science , crystallography , data structure , chemistry , computational science , crystal structure , physics , diffraction , optics , programming language , linguistics , philosophy , organic chemistry , operating system
The program EXPO2009 is the evolution of EXPO2004 [Altomare, Caliandro, Camalli, Cuocci, Giacovazzo, Moliterni & Rizzi (2004). J. Appl. Cryst . 37 , 1025–1028]. EXPO2009 performs all the steps of ab initio structure solution by powder data: indexing, space‐group determination, estimation of the reflection integrated intensities, structure solution by direct/Patterson methods and/or by a direct‐space/hybrid approach, and model refinement by the Rietveld technique. New procedures have been introduced in EXPO2009 for enhancing the structure solution process, particularly in the case of low‐resolution data and/or organic compounds, when traditional approaches like direct methods may fail. The EXPO2009 graphical interface has been optimized and made very user friendly.