Structure Refinement

Use Solvent Masking

Sometimes, solvent disorder can be so severe that a meaningful refinement with an atomic model can not be achieved. In these cases, solvent masking may be advisable.

The method implemented in Olex2 is based on that described by van der Sluis and Spek, Acta Cryst. (1990). A46, 194-201, upon which the SQUEEZE routine in PLATON is also based.

Olex2 will automatically take care of ensuring the correct information about the procedure appears in the CIF file if you use the merge cif or report buttons in the GUI. It will add a loop detailing the position, volume and electron count for each void found in the unit cell. It will also ensure that the correct reflection merging statistics appear in your CIF (based on the original hkl file, not the modified hkl intensities required for refinement with SHELXL). You can see what Olex2 will add to the CIF after merging by clicking the "edit cif info" button in the GUI (here you can also edit, delete or add new CIF items).