Document Type
Article
Department/Program
Applied Science
Journal Title
Journal of Applied Crystallography
Pub Date
2010
Volume
43
First Page
370
Abstract
This work describes the computer program PSSP (powder structure solution program) for the crystal structure solution of molecular solids from X-ray powder diffraction data. This direct-space structure solution program uses the simulated annealing global optimization algorithm to minimize the difference between integrated intensities calculated from trial models and those extracted in a Le Bail fit of the experimental pattern, using a cost function for dealing with peak overlap through defined intensity correlation coefficients, computationally faster to calculate than R(wp). The methodology outlined is applicable to organic solids composed of moderately complex rigid and flexible molecules, using diffraction data up to relatively low resolution. PSSP performance tests using 11 molecular solids with six to 20 degrees of freedom are analyzed.
Recommended Citation
Pagola, Silvina; Pagola, Silvina; and Stephens, Peter W., PSSP, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data (2010). Journal of Applied Crystallography, 43, 370-376.
10.1107/S0021889810005509
DOI
10.1107/S0021889810005509
