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Merohedral twin interpretation spreadsheet, including command lines for SHELXL
Author(s) -
Flack Howard D.,
Wörle Michael
Publication year - 2013
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889812044974
Subject(s) - software , computer science , table (database) , pointer (user interface) , algorithm , crystallography , data mining , chemistry , programming language , artificial intelligence
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. A 64 , 112–122]. The macromolecular table contains a reduced form of the twin table applicable to enantiomerically pure compounds of known absolute configuration.