Chemical Crystallography

+ Frequently Asked Questions

- Crystals Primer

1. Getting Started

2. Example Of A Simple Structure

3. Overview

4. Basic Data Input

5. The Model

6. Fourier Maps

7. Preparation Of The Model

8. Refinement

9. Seeing The Structure

10. Molecular Geometry

11. Publication Listings

12. Cif Files

13. Documentation

14. The Data Base

15. Tailoring The Program

16. Advanced Refinements

17. Scripts

18. Data Lists And Instructions

+ Crystals User Guide

+ Crystals Manual

+ Cameron Manual

+ Index

Fri Jun 2 2000
   

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.