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 11: Publication Listings


Atomic coordinate and structure factor listings are organised to fit onto A4 paper or a continuous listing. Bond length, angle and torsion angle listings are a continuous column, since they will generally need editing. The listings include standard deviations, computed from the normal matrix. This is linked internally to LIST 5, therefore, LIST 5 MUST NOT BE MODIFIED in any way between the final least squares and the generation of publication listings.

      !\REFLECTION
      !END
      !\PARAMETERS
      !END
      !\DISTANCE
      !E.S.D YES
      !OUTPUT PUNCH=PUBLISH
      !END
      !\TORSION
      !PUBLICATION YES
      !ATOM C(1) C(2) C(3) C(4)
      !ATOM C(6) C(7) C(8) C(9) UNTIL C(11)
      !END

 

The output is in an ASCII file with, by default, the type .PCH. REFLECTIONS, PARAMETERS and DISTANCE have a wide range of parameters which can be set to control the type and format of the output. The SCRIPT \SCRIPT PUBLISH helps prepare tables for publication.