chem cryst
CRYSTALS manual
University of Oxford

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.


[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 ]