Revising Space Groups from Simulated SHELXfcf Structure Factors. More Examples of Incorrect Space Groups, an Example of a Chemically-Incorrect Structure and the Special Case of Pgl to PRevisions

1 INTRODUCTION Although the incorrect assignment of the space groups of crystal structures has been addressed in a number of reports, instances of crystal structures refined in incorrect symmetry turn up even in the recent literature1～4]. A simple method of space group revision makes use of the published atomic coordinates and temperature factors to simulate the diffraction intensities; the structure is then 搒olved?in the correct space group from the simulated hkl-F2 data5] and an O…

Revising Space Groups from Simulated SHELXfcf Structure Factors. More Examples of Incorrect Space Groups,an Example of a Chemically-Incorrect Structure and the Special Case of Pgl to PRevisions

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 the fcf, and such simulated data are used in the revision of the space groups of several incorrectly-refined crystal structures. Two cases, a P1 to P1 revision and a chemically-incorrect structure that is refined in a correct space group, are discussed.