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Abstract
Abstract Measurements of the deformation density in the formate group of α-Ca(HCOO)2 by the X – N-technique at 100 K and 296 K are presented. In addition to the usual corrections (profile analysis for background, absorption, extinction) a correction for thermal diffuse scattering was applied. This correction lowered the deformation density by about 5%. The oxygen lone pairs are observed at angles slightly less than 120° from the C – O bond axis indicating a sp2-hybridization of the oxygen. The experimental results agree fairly well with theoretical static and dynamic electron density calculations for the bonds. Some differences are observed, however, for the lone pair region.
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Schedule a callMore From: Zeitschrift für Kristallographie - Crystalline Materials
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