WinPSSP: a revamp of the computer program PSSP and its performance solving the crystal structures of small organic compounds and solids of biological and pharmaceutical interest

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• 作者：Silvina Pagola ; Alekos Polymeros and Nikolaos Kourkoumelis
• 关键词：powder diffraction ; direct-space methods ; crystal structure solution from powders ; simulated annealing ; global optimization ; computer programs
• 刊名：Journal of Applied Crystallography
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：50
• 期：1
• 页码：293-303
• 全文大小：1271K
• ISSN：1600-5767

文摘

The direct-space methods software Powder Structure Solution Program (PSSP) [Pagola & Stephens (2010). J. Appl. Cryst.43, 370–376] has been migrated to the Windows OS and the code has been optimized for fast runs. WinPSSP is a user-friendly graphical user interface that allows the input of preliminary crystal structure information, integrated intensities of the reflections and FWHM, the definition of structural parameters and a simulated annealing schedule, and the visualization of the calculated and experimental diffraction data overlaid for each individual solution. The solutions are reported as filename.cif files, which can be used to analyze packing motifs and chemical bonding, and to input the atomic coordinates into the Rietveld analysis software GSAS. WinPSSP performance in straightforward crystal structure determinations has been evaluated using 18 molecular solids with 6–20 degrees of freedom. The free-distribution program as well as multimedia tutorials can be accessed at http://users.uoi.gr/nkourkou/winpssp/.