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 of x , the Flack [ Acta Cryst . (1983), A 39 , 876–881] parameter, and its standard uncertainty u are explained in terms of the inversion-distinguishing power. Moreover, the conditions to obtain reliable values of x ( 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.