chem cryst
CRYSTALS manual
University of Oxford

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.

       !\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.
 


[Getting Started | Example Of A Simple Structure | Overview | Basic Data Input | The Model | Fourier Maps | Preparation Of The Model | Refinement | Seeing The Structure | Molecular Geometry | Publication Listings | Cif Files | Documentation | The Data Base | Tailoring The Program | Advanced Refinements | Scripts | Data Lists And Instructions ]