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Crystals PrimerChapter 12: Cif FilesThe 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. !\CIF !END !\PARAMETERS !COORDINATE PUNCH=CIF !END !\DISTANCE !E.S.D YES !OUTPUT PUNCH=CIF !END !\TORSION !PUBLICATION PUNCH=CIF !ATOM C(1) C(2) C(3) C(4) !ATOM C(6) C(7) C(8) C(9) UNTIL C(11) !END
The script \SCRIPT CIF or \SCRIPT PUBLISH helps with the preparation
of cif files.
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