Project on comparison of structural parameters and electron density maps of oxalic acid dihydrate

Coppens, Philip and Dam, J. and Harkema, S. and Feil, D. (1984) Project on comparison of structural parameters and electron density maps of oxalic acid dihydrate. Acta Crystallographica Section A: Foundations of Crystallography, 40 . pp. 184-195. ISSN 0108-7673

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Abstract:	Results obtained from four X-ray and five neutron data sets collected under a project sponsored by the Commission on Charge, Spin and Momentum Densities are analyzed by comparison of thermal parameters, positional parameters and X - N electron density maps. Three sets of theoretical calculations are also included in the comparison. Though several chemically significant features are reproduced in all the experimental density maps, differences in detail occur which caution against overinterpretation of the maps. Large differences between vibrational tensor elements Uij are observed which can often not be corrected by the scaling of all temperature parameters in a set. Positional parameters are reproducible to precisions of 0.001 Å or better. The biggest discrepancies between theoretical and experimental deformation density maps occurs in the lone-pair regions where peaks are higher in the theoretical maps. However, this comparison may be affected by inadequacies in the thermal-motion formalism which must be invoked before experimental and theoretical maps can be compared in a quantitative way.
Item Type:	Article
Copyright:	© 1984 The International Union of Crystallography
Research Group:	Computational Chemistry
Link to this item:	http://purl.utwente.nl/publications/59200
Official URL:	http://dx.doi.org/10.1107/S0108767384000428
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