ABSG - Gaussian Integration


ABSORPTION CORRECTION TOOLS PLATON HOMEPAGE

Related keyboard instruction: ABSG mu (nx ny nz) (NOCHECK)(LIST)

See also Absorption Correction Menu


Absorption correction based on face indexing and integration on a Gaussian grid.

The modified Coppens code (see Crystallographic Computing, 1970) has been implemented in PLATON and adapted to fit into the direction cosine regime introduced with SHELX-76 (compatible with SHELXL97).

Two files are needed:

  1. name.ins : instruction file

  2. name.hkl : reflection file (h,k,l,F^2,sig(F^2) + direction cosines)
    with SHELXL HKLF 4 format (3I4, 2F8.2,I4,6F8.5).

PLATON/ABSG instruction file format:

TITL text
CELL lamda a b c alpha beta gamma
FACE h k l d
...(etc)...
ABSG mu (nx ny nz)

Notes:

PLATON/ABSG may be run for name.ins through:

platon name.ins

The corrected data are written to (SHELX HKLF 4 style): name.hkp


See ABST for test data and EXAMPLE DATA.


ABSORPTION CORRECTION TOOLS PLATON HOMEPAGE
20-Apr-2001 A.L.Spek