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CRYSTALS manual
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Crystals Primer

Chapter 4: Basic Data Input

4.1: Start up

CRYSTALS has powerful reflection processing features, described in the Reference Manual. A simplified input is available if the user knows the unit cell, space group, molecular formula and has a file (e.g. REFLECTIONS.DAT) containing reflections in the form h, k, l, Fsq, Sigma(Fsq), one per line.
 


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4.1: Start up

       !\QUICKSTART
       !CELL         4.05 11.74 24.80
       !SPACEGROUP   P b c n
       !CONTENT      C 13 H 8 O I 2
       !DATA         1.5418       I
       !FILE         CRDIR:REFLECTIONS.DAT
       !FORMAT       (3F4, 2X, 2F8.2)
       !END
       !\LIST 28
       !MINIMA       RATIO=2.5
       !END
 


\QUICKSTART
\SCRIPT QUICKST

Use QUICKSTART for normal situations. This command requires minimal user input, and sets up the basic data lists in the data base. See the manual for a description of the lists created, and how to deal with complicated cases. Permitted reflection data types are Fo, Fsquare, and I. The Lp correction for 4 circle geometry is applied if the type is I. LIST 28 sets the minimum value of I/sigma(I) to be used in calculations.

\SCRIPT CADQUICK
\SCRIPT CADSLOW

These SCRIPTS takes as input the files produced by the CAD4 data processing program RC93 (or RC85).
 



[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 ]

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