DELABS - DELTA-F Based Correction

ABSORPTION CORRECTION TOOLS

The DELABS filter in PLATON requires two inputfiles:

1. shelxl.hkl : (SHELX HKLF 4 + Direction Cosines) reflection file
2. shelxl.res : A file containing the current refined parameter.

The calculations may be invoked with:

platon shelxl.res

followed by the interactive instruction

CALC DELABS

Notes:

• A DELABS run may be done (when applicable) on the reflection file modified by SQUEEZE.

• Be aware of the fact that the use of DELABS/DIFABS as an Empirical Absorption correction technique is considered to be 'sloppy crystallography' by some crystallographers/referees/journals.

• This implementation attempts to avoid possible human errors due to (or related with) cell transformation matrices, scaling factors, anisotropic displacement parameter model etc.

See for EXAMPLE DATA.