The Main Strategies and Tools in EXPO2009

Abstract:

EXPO2009 [1], the updated version of EXPO2004 [2], performs all the steps for the ab-initio crystal structure solution by powder diffraction data in a completely automatic way: unit cell determination, space group identification, decomposition of the experimental pattern into single integrated intensities, structure solution by traditional (Direct/Patterson) or direct space/hybrid approaches, structure refinement by Rietveld techniques [3]. New procedures have been introduced in EXPO2009 to strengthen its phasing ability, especially for organic compounds and for low resolution data, for which traditional approaches may fail.

• Periodical: Solid State Phenomena (Volume 163)
• Pages: 1-8
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.163.1
• Online since: June 2010
• Authors: Angela Altomare, Corrado Cuocci, Carmelo Giacovazzo, Anna Grazia Giuseppina Moliterni, Rosanna Rizzi
• Keywords: Density Maps, Indexing, Powder Diffraction, Simulated Annealing (SA), Structure Solution

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