Acta Crystallographica Section B

Structural Science

Volume 54, Part 4 (August 1998)


research papers



Acta Cryst. (1998). B54, 443-449    [ doi:10.1107/S0108768197018454 ]

Refinement of Twinned Structures with SHELXL97

R. Herbst-Irmer and G. M. Sheldrick

Abstract: Four examples of the refinement of twinned structures are discussed. These structures illustrate three different types of twins: twinning by merohedry, pseudo-merohedry and non-merohedral twins. How the twinning was detected, how the structures were solved and how they were refined are shown in this paper. The difference between a refinement as a disordered model and a twinned model is illustrated. Sometimes the twin law was necessary to solve the structure, while in the other examples the twinning was first recognized during refinement of the structures. Finally, a list of `characteristic warning signs' is presented which are indicative of possible twinning.

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