Acta Crystallographica Section A

Foundations of Crystallography

Volume 62, Part 5 (September 2006)

research papers

Acta Cryst. (2006). A62, 365-378 [ doi:10.1107/S0108767306025141 ]

Contributions to the application of the transferability principle and the multipolar modeling of H atoms: electron-density study of L-histidinium dihydrogen orthophosphate orthophosphoric acid. I

I. Mata, E. Espinosa, E. Molins, S. Veintemillas, W. Maniukiewicz, C. Lecomte, A. Cousson and W. Paulus

Abstract: The electron density of L-histidinium dihydrogen orthophosphate orthophosphoric acid has been determined from X-ray and neutron diffraction data at low temperature (120 K). Topological analysis of the electron density has been used to analyse the effect of the multipolar refinement strategy on the electron-density model in the hydrogen-bonding regions. The electron density at low temperature has also been used to acquire high-quality experimental thermal parameters at room temperature using the transferability principle. Molecular vibrations, TLS and normal mode analysis are discussed and studied at both temperatures.

Keywords: electron density; hydrogen bonding; multipolar modeling; transferability principle.


	PDF file (154.8 kbytes) [ doi:10.1107/S0108767306025141/sh5044sup2.pdf ] Multipolar parameters for H atoms in different refinements, normal mode frequencies of LHP for different refinements and figure of residual maps

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