Determination of the [Pt(NH ₃ ) ₅ Cl]Br ₃ crystal structure from X-ray powder diffraction data using multi-population genetic algorithm

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(NH 3 ) 5 Cl]Br 3 crystal structure, having the tetragonal I 4 1 / a space group [ a = 17.2587(5) Å, c = 15.1164(3) Å, Z = 16, unit-cell volume V = 4502.61(10) Å 3 ]. 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.