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Figure 1
Iterative S-FFT phase-refinement procedure slightly modified for Patterson-function TF refinement with powder data. Initial phase values (upper right corner) are combined with weighted experimental and extrapolated amplitudes to give the initial ρ values (upper right corner). Information on the multiplet intensities is introduced via the (IH − 〈I〉) coefficients. New structure-factor estimates are alternatively obtained by Fourier inverting δ·ρ (FT) or directly from the N top-ranked Fourier peaks (SFC) of δ·ρ. For overlapped reflections, [E_{\bf{H}}^{\,2}] values are updated every cycle [see equation (17)[link] for the meaning of tH] while keeping the global intensity of each multiplet constant.

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ISSN: 2053-2733
Volume 67| Part 1| December 2011| Pages 63-67
doi:10.1107/S0108767310047823
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