Abstract
The estimate formulas for the two-phase structure seminvariants (TPSSs) in the presence of anomalous scattering are obtained from the estimate of the two-phase structure invariants [Hauptman (1982). Acta Cryst. A38, 632–641; Giacovazzo (1983). Acta Cryst. A39, 585–592] and the conditional probability distribution of the TPSSs is derived from the neighborhood theory [Hauptman (1975). Acta Cryst. A31, 680–687]. A procedure for estimating the one-phase structure seminvariants near 0 or π (OPSSs) is proposed, based on the TPSS estimates. Test results for known structures with error-free data show accurate estimates for the TPSSs, even in the macromolecular case. For the OPSSs, the accuracy is related to the strength of anomalous scattering by heavy atoms in the macromolecular case. The incorporation of the heavy-atom information improves the results.
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