Acta Crystallographica Section B

Structural Science

Volume 53, Part 1 (February 1997)

research papers

Acta Cryst. (1997). B53, 113-124    [doi:10.1107/S0108768196011652]

Importance of True Satellite Reflections in the Analysis of Modulated, Composite Crystal Structures. I. A New Refinement of [M₂Cu₂O₃]₇₊[CuO₂]₁₀, M = Bi_0.06Sr_0.46Ca_0.48

A. F. Jensen, F. K. Larsen, B. B. Iversen, V. Petrícek, T. Schultz and Y. Gao

Synopsis: The composite, incommensurately modulated structure of [M₂Cu₂O₃]₇₊[CuO₂]₁₀, M = Bi_0.06Sr_0.46Ca_0.48 and = 0.03 has been refined against 603 main reflections, 428 first-order and 64 second-order satellite reflections. Special problems relating to synchrotron radiation experiments are discussed. It is shown that the inclusion of true satellite reflections in the refinement is necessary to avoid large correlations between thermal displacement parameters and modulation displacement parameters, and thus to obtain a physically reasonable model.

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