Published in

International Union of Crystallography, Journal of Applied Crystallography, 4(40), p. 743-748, 2007

DOI: 10.1107/s0021889807027501

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Advances in space-group determination from powder diffraction data

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Data provided by SHERPA/RoMEO

Abstract

The space-group determination process by powder diffraction data is not straightforward. The low accuracy of the reflection intensities may invalidate the calculation of the probability associated to each extinction group that is compatible with the crystal system determined in the indexation step. Here the combination of thezstatistics with two new algorithms is reported: the first checks the quality of each 2θ interval in order to omit doubtfulzestimates from the calculations; the second creates a list of reflections with peaks that weakly overlap with any other peak, in order to check if any of them violates the extinction rules of the extinction symbol. The new approach has been applied to a large set of test structures and proved to be much more efficient than the procedure based only on thezstatistics.