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.

pdfdisplay filedownload file

Portable Document Format (PDF) file (297.9 kbytes)
[ doi:10.1107/S0021889812044974/nb5039sup1.pdf ]
Twin tables


To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

 bibliographic record in  format

  Find reference:   Volume   Page   
  Search:     From   to      Advanced search

Copyright © International Union of Crystallography
IUCr Webmaster