PSSP, a Computer Program for the Crystal Structure Solution of Molecular Materials from X-ray Powder Diffraction Data
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{sub 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.
- Research Organization:
- Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source
- Sponsoring Organization:
- DOE - OFFICE OF SCIENCE
- DOE Contract Number:
- DE-AC02-98CH10886
- OSTI ID:
- 1019653
- Report Number(s):
- BNL-95499-2011-JA; JACGAR; TRN: US201115%%293
- Journal Information:
- Journal of Applied Crystallography, Vol. 43, Issue 2; ISSN 0021-8898
- Country of Publication:
- United States
- Language:
- English
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