SHELXL(97 or 2014) refinement before SQUEEZE with the files name.ins & name.hkl with result file name.res
PLATON/SQUEEZE is run with the files name.res & name.hkl with as result the files name_sqd.ins, name_sqd.hkl, name_sqd.sqf & name_sqd.sqz
SHELXL(97 or 2014) refinement with name_sqd.ins & name_sqd.hkl with as result name_sqd.res into name_sqd.ins
Note: The SHELXL jobs should have the ACTA instruction included.
Required input files for PLATON/CalcFCF_SQ are:
The reflection 'fcf' produced on '.hkp' will contain the original 'Fo**2' data (scaled on F(calc)) and F(calc)**2 data as the square of Fc = Fc(model) + F(solvent). Fc(model) is calculated from the model in '.res'.
Note: Prior to the output of the 'fcf' file, redundant reflection data are averaged and sorted into a unique reflection file.
It might be profitable to average the reflection file used for SQUEEZE prior to the SQUEEZE operation. A-priori averaging should be no problem when either absorption correction is applied or not an issue for the particular dataset.
Note: In the non-SQUEEZE mode (i.e. with no data in the reflection record beyond column 80) the F(obs)**2 found before column 80 is used.