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)