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CIF2SX: A CIF to SHELXL converter

Program CIF2SX will take as input a legal CIF file and output a legal SHELXL93 instruction file. A SHELX file for each data_ block may be obtained.

The following information in the CIF is required:

  1. unit cell parameters and wavelength: if latter is missing MoKalpha is assumed.
  2. chemical formula: preferably as sum or structural rather than moieties (interpretation of latter may not be succesful)
  3. number of formula units per cell.
  4. elemental types: as atom_type_symbol and atom_site_type_symbol
  5. atomic positional, occupation (default 1.), thermal parameters
  6. space group symbol: either H-M or Hall
  7. equivalent positions: as xyz
If any of the above data items are missing the program will halt.

In addition, the CIF dictionary CIFDIC.C91 should be present in the specified directory "cif$dir" if data items are to be checked.

NB. This program also produces files suitable for SHELX97

The program is supplied in a ZIP file cif2sx.zip containing:

This utility was written by Louis Farrugia at the University of Glasgow. See also his extremely useful Windows 95/NT ports of ORTEP3 and PLATON97.
Updated 2 September 1997

Copyright in the program and documentation © June 1997 Louis J. Farrugia, University of Glasgow
Copyright © 1997 International Union of Crystallography

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