Application of Direct Methods to powder data. A weighting scheme for intensities in the optimal symbolic addition program SIMPEL88

J. Jansen, R. Peschar and H. Schenk


Application of Direct Methods to reflection intensities obtained by powder diffraction is often obstructed by the fact that not all intensities are reliable. In this paper a weighting scheme is proposed to overcome this problem. The scheme is implemented in the Direct Methods program SIMPEL88 in such a way that phase relations containing overlapping reflections are less probable than they would have been containing very reliable reflections only. Preliminary test results show that this way of tackling the problem is very promising.

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Zeitschrift für Kristallographie – Crystalline Materials offers a place for researchers to present results of their crystallographic studies. The journal includes theoretical as well as experimental research. It publishes Original Papers, Letters and Review Articles in manifold areas of crystallography.