Hybrid

This option implements the BYPASS procedure as described in P. van der Sluis & A.L. Spek, Acta Cryst. A46, (1990), 194.
The calculations involve an inner and an outer loop. The inner loop is called SQUEEZE. The contribution of the disordered solvent to the structure factors is determined through difference map iteration based on fixed coordinates of the ordered part of the structure. The outer loop involves a SHELXL2014 refinement of the ordered model parameters while treating the disordered solvent as a fixed contribution in the structure factor calculation.

Required input files are a SHELXL2014 style CIF and FCF (i.e. name.cif and name.fcf). Output files include name_sq.ins, name_sq.hkl & name_sq.fab to be used for the final refinement, CIF & FCF creation. The content of the file name_sq.sqf can be appended to the final CIF. The file name_sq_sqz contains a peaklist derived from the SQUEEZE optimized difference density map.

The BYPASS routine can also be called from the command line as:
platon -qn name.cif with n (in -qn) the number of outer loop cycles. the files

VOID TOOLS

PLATON HOMEPAGE

10-Jul-2014