SHXABS - EMPIRICAL ABSORPTION CORRECTION

Empirical correction routine for absorption based on the modelling of an absorption surface in terms of spherical harmonics, using the difference between I(obs) and I(calc).
This implementation is similar but not identical to that in SHELXA ('Anonymous author').

The correction is attempted based on a '.res' (based on a refinement with isotropic displacement parameters) and a '.hkl' file (with direction cosines). I(calc) is calculated from the model present in the '.res' file. This file may contain a HKLF line carrying a transformation matrix.

The absorption'corrected' data are written to a '.hkp' file.

The SHXABS tool can be invoked both from the Menu or with the instruction
SHXABS crit1, crit2, ne, no, with defaults 5, 0, 6, 3,
Where ne may be one of (0, 2, 4, 6, 8), no may be one of (0, 1 3 5 7) and crit1 the I/sigma(I) criterium.

Note: the usual warnings for the application of empirical correction techniques apply.

ABSORPTION CORRECTION TOOLS

PLATON HOMEPAGE

13-May-2018 A.L.Spek