Reporting and evaluating absolute-structure and absolute-configuration determinations
Top Cited Papers
- 1 August 2000
- journal article
- Published by International Union of Crystallography (IUCr) in Journal of Applied Crystallography
- Vol. 33 (4) , 1143-1148
- https://doi.org/10.1107/s0021889800007184
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.Keywords
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