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Zeitschrift für Kristallographie - Crystalline Materials

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Huppertz, Hubert / Petrícek, Václav / Pöttgen, Rainer / Schmahl, Wolfgang / Tiekink, E. R. T. / Zou, Xiaodong

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Renewed interest in powder diffraction data indexing

Jörg Bergmann / Armel Le Bail / Robin Shirley / Victor Zlokazov

Citation Information: Zeitschrift für Kristallographie/International journal for structural, physical, and chemical aspects of crystalline materials. Volume 219, Issue 12/2004, Pages 783–790, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.219.12.783.55862, September 2009

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Recently released powder indexing programs are reviewed and placed in competition with the established programs (ITO, TREOR, DICVOL, etc.) through a series of problems selected among previously unindexed ICDD entries designated as “high quality”. Benchmarks are provided for testing indexing programs, based on the bethanechol chloride powder diffraction data. Applying these benchmarks leads to a classification (with respect to this specific example) of indexing programs as they face progressively more difficult situations. High data quality and the user experience to obtain it are concluded to remain the best way to indexing success, given that nearly all programs produce excellent results with excellent data. Lack of attention to data quality, even if followed by use of the most efficient programs, will usually lead to failure. It is demonstrated how not restricting oneself to a single indexing program can considerably increase the chances of success.

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