Probability density functions of the average and difference intensities of Friedel opposites.
Trigonometric series for the average (A) and difference (D) intensities of Friedel opposites were carefully rederived and were normalized to minimize their dependence on sin(theta)/lambda. Probability density functions (hereafter p.d.f.s) of these series were then derived by the Fourier method [Shmueli, Weiss, Kiefer & Wilson (1984). Acta Cryst. A40, 651-660] and their expressions, which admit any chemical composition of the unit-cell contents, were obtained for the space group P1. Histograms of A and D were then calculated for an assumed random-structure model and for 3135 Friedel pairs of a published solved crystal structure, and were compared with the p.d.f.s after the latter were scaled up to the histograms. Good agreement was obtained for the random-structure model and a qualitative one for the published solved structure. The results indicate that the residual discrepancy is mainly due to the presumed statistical independence of the p.d.f.'s characteristic function on the contributions of the interatomic vectors.
Shmueli
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School of Chemistry, Tel Aviv University, 69978 Tel Aviv, Israel. ushmueli@post.tau.ac.il
Flack
H D
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