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Title: 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

Abstract

The direct-space methods softwarePowder 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.WinPSSPis 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 softwareGSAS. WinPSSPperformance 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/.

Authors:
ORCiD logo; ; ORCiD logo
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1409636
Report Number(s):
BNL-114688-2017-JA¿¿¿
Journal ID: ISSN 1600-5767; JACGAR
DOE Contract Number:  
SC0012704
Resource Type:
Journal Article
Journal Name:
Journal of Applied Crystallography (Online)
Additional Journal Information:
Journal Volume: 50; Journal Issue: 1; Journal ID: ISSN 1600-5767
Publisher:
International Union of Crystallography
Country of Publication:
United States
Language:
English
Subject:
60 APPLIED LIFE SCIENCES; 97 MATHEMATICS AND COMPUTING

Citation Formats

Pagola, Silvina, Polymeros, Alekos, and Kourkoumelis, Nikolaos. 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. United States: N. p., 2017. Web. doi:10.1107/S160057671601846X.
Pagola, Silvina, Polymeros, Alekos, & Kourkoumelis, Nikolaos. 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. United States. doi:10.1107/S160057671601846X.
Pagola, Silvina, Polymeros, Alekos, and Kourkoumelis, Nikolaos. Wed . "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". United States. doi:10.1107/S160057671601846X.
@article{osti_1409636,
title = {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},
author = {Pagola, Silvina and Polymeros, Alekos and Kourkoumelis, Nikolaos},
abstractNote = {The direct-space methods softwarePowder 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.WinPSSPis 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 softwareGSAS. WinPSSPperformance 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/.},
doi = {10.1107/S160057671601846X},
journal = {Journal of Applied Crystallography (Online)},
issn = {1600-5767},
number = 1,
volume = 50,
place = {United States},
year = {2017},
month = {2}
}

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