Merohedral twin interpretation spreadsheet, including command lines for  SHELXL | Zendy

Flack Howard D. | Zendy; Wörle Michael | Zendy

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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.

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