Reporting and evaluating absolute-structure and absolute-configuration determinations

Abstract

Detailed practical and numerical information is provided for undertaking and evaluating absolute-structure and absolute-configuration determinations. The interpretation of numerical values ofx, the Flack [Acta Cryst. (1983), A39, 876–881] parameter, and its standard uncertaintyuare explained in terms of the inversion-distinguishing power. Moreover, the conditions to obtain reliable values ofx(u) are detailed. Further explanatory material is provided on the use of right-handed axes, valid intensity data, the application to macromolecular structures, the dangers of polar-dispersion errors, Euclidean normalizers of space groups, the detection and reporting of molecular symmetry, enantiopurity and optical activity in solution. New CIF data names are introduced.