Create SHELX File

Clicking on Create-res on the main menu (column #7) will generate a shelxl.res formatted file, e.g. from a .cif file.
The instruction that is carried out is CALC SHELX NOSF.

The addition of required instructions will make it suitable for a refinement run with SHELXL97, given the availability of a .hkl file (optionally to be generated from a .fcf file with the FCF2HKL option.)

The '.res' format is suitable as input for a number of external (commercial) software packages.

Alternatively, a shelxl-style .res file can be generated in the filter-mode:

Example: generate a name.res from a name.cif

platon -g sucrose.cif

General keyboard instruction:

CALC SHELX (NOSF)

The NOSF keyword suppresses the explicit generation of SFAC lines that include scattering data.

MISCELLANEOUS TOOLS

PLATON HOMEPAGE

10-Jul-2012 A.L.Spek