CIF TABLES

CIF TABLES

The program CIF TABLES is run interactively from the Dialog Window, and reads a name.CIF or name.FCF file written by SHELXL using the ACTA command. The CIF files written by SHELX-93 and SHELXL-97 are slightly different, but both versions may be processed. CIF TABLES provides the following facilities, which may be selected from a menu:
  1. Some of the items which are unknown to SHELXL and so are present as '?' in the name.CIF file may be replaced by the corresponding items from other CIF files. Only non-looped '?' items are resolved in this way. The program ARCHIVE CIF will extract looped items, and it is strongly recommended to run ARCHIVE CIF before running CIF TABLES, so that the non-looped items in name.CIF may be resolved using ARCHIVE.CIF (the default resolve CIF file in WinGX).
  2. The structure factor tables file SFT.LST may be output in compressed form on HP-Laserjet compatible printers (Use the print button on the tool bar and select 130 char per line ).
  3. Tables of crystal data, atom parameters, bond lengths and angles, anisotropic displacement parameters and hydrogen atom coordinates may be produced in a format specified in a file 'ciftab.???' (where ??? is any three letter combination). A standard ASCII file ciftab.def is provided; users may use it as a model for preparing files to conform with the various journal requirements etc. This means that it is not necessary to modify and recompile the program each time a journal changes its rules.