Revising space groups from simulated SHELX center dot 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
- 化学化工－已发表论文 
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 P (1) over bar revision and a chemically-incorrect structure that is refined in a correct space group, are discussed.