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A method for space-group revision that does not require a comprehensive knowledge of the  International Tables for Crystallography  is described. The structure factors of a crystal structure that has been refined in an incorrect space group are generated from the atomic coordinates of the structure, and the simulated structure factors are re-indexed according to the suggestions of programs that check for metrical symmetry. The correct space group can then be identified from systematically-absent reflections and the diffraction symmetry, and the structure solved in the correct space group. Implementation of the method has revealed how it can also be used to assess the possibilities for systematic errors in doubtful structure determinations by evaluating the refinement statistics associated with the use of calculated reflections for one model as observations for the refinement of an alternative model.

Revising structure descriptions and space groups from simulated structure factors