Published in

International Union of Crystallography, Journal of Applied Crystallography, 6(34), p. 704-709, 2001

DOI: 10.1107/s0021889801012729

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A random procedure for the decomposition of a powder pattern inEXPO

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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Abstract

The main obstacle toab initiocrystal structure solution by powder data is the lack of accuracy in the single Bragg integrated intensity estimates. The two-stage method proves powerful for solving crystal structures from powder data: in the first stage, the integrated intensities and, consequently, the structure-factor moduli, are extracted from the pattern for each reflection; in the second stage, direct methods may be applied to estimate the phases of the structure factors. The greater the accuracy of the integrated intensities, the more efficient the phasing procedure. A new procedure is described, aiming at overcoming the tendency of the Le Bail algorithm [Le Bailet al.(1988).Mater. Res. Bull.23, 447–452] to equipartition the intensities of strongly overlapping reflections. It proves to be efficient for lowering the phase error in the phasing process. The procedure has been implemented in theEXPOprogram [Altomareet al.(1999).J. Appl. Cryst.32, 339–340].