New facilities in PLATON

Given a standard shelx.hkl file, an extensive listing of the averaging and completeness of your dataset is produced on the basis of the proposed Space Group symmetry.

Given two files: asym.hhl (= shelx.hkl) and asym.ins the program may be run with the instruction: ASYM

platon asym.ins
TITL s521b
CELL   0.7107  23.302   8.259  16.871   89.99  115.70   89.99
SPGR C2/c
ASYM

ABSORPTION CORRECTIONS

Analytical Absorption Correction (Meulenaar, Tompa and Alcock), (see. N.W. Alcock (1990). Crystallographic Computing, p 271)

The M,T and A code has been implemented in PLATON and adapted to fit into the direction cosine regime used with SHELXL93.

Two files are needed:

1 - instruction file: name.ins
2 - reflection  file: name.hkl (hkl F^2 sig(F^2) +direction cosines)

The standard published testdata set is included in this directory and may be run with:
platon abstest.ins

instruction file format:
1 - TITL text
2 - CELL lamda a b c alpha beta gamma
3 - FACE h k l d
       ..
4 - ABST mu

• d is the distance to a centre inside the crystal
• the dimensions of mu and d should be the same (i.e. cm or mm)
• Gaussian integration in place of M,T and A can be done by substituting the last instruction by 'ABSG mu nx ny nz', where nx, ny and nz are the 'gauss grid numbers in the x, y and z direction resp.

CONTOUR PLOTS - UTILITY - 11-03-96

This is so new that there is no documentation, but on the command "CONT" a Fourier contoured (apparently Fobs) map is produced.