Absolute Structure

Flack absolute structure parameter x:

(Fc2)* = (1-x) Fc2hkl + x Fc2-h-k-l

x = 0 <=> correct absolute structure

x = 1 <=> wrong absolute structure

Inversion of the structure:

MOVE  1  1  1  -1

exceptions for some space groups like Fdd2, I41 etc.

sometimes it is necessary to change also the space group, e.g. P31 => P32

0 < x < 1 <=> racemic twin or wrong absolute structure

** Possible racemic twinning or wrong absolute structure
- try TWIN refinement **

TWIN -1  0  0    0  -1  0    0  0  -1    2

BASF  k2

H. D. Flack, Acta Crystallogr.A39, 876 (1983)