Crystals Primer

Chapter 12: Cif Files

The Crystallographic Information File data format (cif) is gaining popularity as a means of submitting numerical data for publication. With Acta Cryst.} submission of a cif file with an article can speed up processing of the document by several weeks. Atomic parameters, bond lengths, angles and torsion angles can be out-put in 'cif' format, together with a list of the other data required by Acta Cryst}. You are recommended to input a LIST 30 at the very start of an analysis, since this will be updated with various 'goodies' as the analysis proceeds. As above, LIST 5 MUST NOT BE MODIFIED in any way between the final least squares and the generation of publication listings.

      !E.S.D YES
      !ATOM C(1) C(2) C(3) C(4)
      !ATOM C(6) C(7) C(8) C(9) UNTIL C(11)

The script \SCRIPT CIF or \SCRIPT PUBLISH helps with the preparation of cif files.

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