Revising Space Groups from Simulated SHELX·fcf Structure Factors. More Examples of Incorrect Space Groups, an Example of a Chemically-Incorrect Structure and the Special Case of P1 to P(-1) Revisions |
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| Authors: | NgSeikWeng XIEZhao-Xiong |
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| Affiliation: | Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia;State Key Laboratory for Physical Chemistry of Solid Surfaces,Xiamen University, Xiamen 361005, China |
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| Abstract: | The structure factors of any crystal structure can be simulated from its atomic coordinates (and temperature factors) in a SHELXL-97 run on a dummy hkl in which only the scale factor is refined. The squares of the structure factors are retrieved from thefcf, and such simulated data are used in the revision of the space groups of several incorrectly-refined crystal structures. Two cases, a P1 to Pl- revision and a chemically-incorrect structure that is refined in a correct space group, are discussed. |
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| Keywords: | space-group correction crystal structure revision simulated structure factors |
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