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:
If any of the above data items are missing the program will halt.
- unit cell parameters and wavelength: if latter is missing
MoKalpha is assumed.
- chemical formula: preferably as sum or structural rather than
moieties (interpretation of latter may not be succesful)
- number of formula units per cell.
- elemental types: as atom_type_symbol and atom_site_type_symbol
- atomic positional, occupation (default 1.), thermal parameters
- space group symbol: either H-M or Hall
- equivalent positions: as xyz
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
This utility was written by
Louis Farrugia at the University of Glasgow. See also his extremely
useful Windows 95/NT ports of
Updated 2 September 1997
Copyright in the program and documentation © June 1997
Louis J. Farrugia, University of Glasgow
Copyright © 1997 International Union of Crystallography