HKLF4-GENERATE

MISCELLANEOUS TOOLS

PLATON HOMEPAGE

This is a tool for the ab-initio generation of an h,k,l,I,sig(I) reflection file based on the coordinate and displacement parameter data in a .res or .cif. Such a file can be useful for test calculations. It is of-course not intended to create 'observed' data for purposes other than for tests.

Artificial sigma(I)'s are calculated as Sig(I) = MAX(0.01, SQRT(I) + 0.02 * I).

The alternative keyboard instruction is (The menu default is ASYM GENERATE):

ASYM (VIEW) (AVF) GENERATE

The AVF keyword determines whether or not for non-centrosymmetric space groups the Friedel related reflections will be averaged (i.e. for the monoclinic space group P21 half a sphere of data or one quarter will be generated).

The VIEW keyword will offer a view on the reciprocal lattice sections.

Data are generated within the 'Copper Sphere' (i.e. sin(theta)/lambda = 1/1.5418 = 0.65 Ang-1).

To set the resolution to 0.6 Ang-1: SET PAR 540 0.6

Reflection data (SHELXL HKLF 4 format) are written to a file with extension _gener.hkl. I and sig(I) are written as integers but are on absolute scale when read as (3I4,2F8.2).