Dear All,
Apart from Platon/Squeeze technique, is there another way to remove from HKL file the electron densities of the severely disordered solvent molecules not be apropriately modeled in crystal structures?
Dear Ali,
You should follow to instruction or the mannual of the programm SHELX. There are the positional and substitutional disorders. You should follow to correspondence instructions.
There are equivalents to PLATON/SQUEEZE implemented directly in some packages, Olex2 has this, and I believe Crystals does as well. Where solvent is identifiable from electron density peaks, but not readily model-able, there is also the option of fitting known solvent models (in SHELXL using FRAG...FEND and the appropriate AFIX). It all comes down to how disordered the solvent is.
Just to clarify, these days SQUEEZE (used with SHLEXL 2013 or recent versions) doesn't remove the reflections from the HKL, they are effectively copied into another file, which is called on and used to not include those reflections in the refinement - the HKL file isn't modified itself.
I second that. You should not modify your reflections file. Newer squeeze procedure allows summation rather then removal of data. ABIN is a shelxl command to call for it.
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