Journal of Applied Crystallography

Volume 46, Part 1 (February 2013)

short communications

J. Appl. Cryst. (2013). 46, 248-251    [ doi:10.1107/S0021889812044974 ]

Merohedral twin interpretation spreadsheet, including command lines for SHELXL

H. D. Flack and M. Wörle

Abstract: Tables of alphanumeric data concerning crystals twinned by merohedry are presented, assembled into a spreadsheet. The twin table is structured on the 230 space groups and contains the following information: centrosymmetric/chiral indicator, polar axes, twin index, twin operators, some physical property relations, symmetry-related reflections, inversion techniques and a pointer to software use. The software table contains the preceding information translated into command lines for SHELXL [Sheldrick (2008). Acta Cryst. A64, 112-122]. The macromolecular table contains a reduced form of the twin table applicable to enantiomerically pure compounds of known absolute configuration.

Keywords: twinning; spreadsheets; refinement; chirality; noncentrosymmetry; inversion; polarity; physical properties; SHELXL; absolute structure.

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[ doi:10.1107/S0021889812044974/nb5039sup1.pdf ]
Twin tables


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