Abstract:
The normalized structure factor module and phase withanomalous scattering(|E
H|,|E
H-,φ
H、φ
H-) are calculated with the crystallographic data of a medical small molecule crystal C
18H
24NO
4Br. Then the two-possible ambiguity of the phase,
ΦH or
ΦH-,is obtained by Harker construction, if the|E
H|,E
H-| and the coordinates of the anomalous scatterer Br are known. The probabilistic estimate of two-phase structure invariants, W=
ΦH +
ΦH-=-ξ, is used to identify the correct solution of the phase in two-possible ambiguity. The computational results show that the probabilistic estimate Hauptman's formula for C
18H
24NO
4Br is as useful as that for another crystal C
18H
24NO
4 I.