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Determination of the [Pt(NH3)5Cl]Br3 crystal structure from X-ray powder diffraction data using multi-population genetic algorithm

Published online by Cambridge University Press:  28 February 2017

A. N. Zaloga*
Affiliation:
Siberian Federal University, Krasnoyarsk, Russia
I. S. Yakimov
Affiliation:
Siberian Federal University, Krasnoyarsk, Russia
P. S. Dubinin
Affiliation:
Siberian Federal University, Krasnoyarsk, Russia
*
a)Author to whom correspondence should be addressed. Electronic mail: zaloga@yandex.ru

Abstract

The paper describes an approach for automated crystal structure solution from powder diffraction data using the multi-population genetic algorithm (MPGA). The advantage of using co-evolution with the best individual exchange, compared with the using of the evolution with a single genetic algorithm without interpopulation exchange, is shown. As an example, the paper describes the use of MPGA for solving the [Pt(NH3)5Cl]Br3 crystal structure, having the tetragonal I41/a space group [a = 17.2587(5) Å, c = 15.1164(3) Å, Z = 16, unit-cell volume V = 4502.61(10) Å3]. The MPGA convergence charts and the atomic positions distribution maps of the MPGA populations are given. The description of the final structure solution is also shown.

Type
Technical Articles
Copyright
Copyright © International Centre for Diffraction Data 2017 

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