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The structure and electron deformation density of LiNO 2.H 2O at 295K
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
1983 (English)In: Acta Crystallographica Section C: Crystal Structure Communications, ISSN 0108-2701, E-ISSN 1600-5759, Vol. C39, 930-936 p.Article in journal (Refereed) Published
Abstract [en]

Mr=70.959, monoclinic, P2 1/ c, Z=4, a=3.3387 (3), b=14.2980 (10), c=6.3961 (5) Aring, beta=105.10 (1)deg, V=294.79 (4) Aring 3, Dx=1.60 Mg m -3, Mo Kalpha, lambda=0.71069 Aring, mu calc=0.154 mm -1, T=295 K, F(000)=144. Two data sets were collected out to sintheta/lambda=0.91 Aring -1: one on a twinned crystal, the other on a single crystal. Positional and thermal parameters from the two data sets show only random deviations. Somewhat high Rw( F2) values of 0.084 and 0.081, respectively, resulted from the refinement of a spherical-atom model. This reflects the inadequacies of such a model. Introduction of multipolar deformation functions for the single-crystal data set brought the Rw( F2) value down to 0.029. The crystal contains one independent Li + ion with fivefold coordination, a tetrahedrally coordinated H 2O molecule and an NO 2- ion which accepts two medium-strength hydrogen bonds [O-H...O 2.755 (1); O-H...N 2.890 (1) Aring] and has three Li +-O contacts. The static deformation density for the NO 2- ion shows N-O bond maxima of 0.50 e Aring -3; O lone-pair maxima of 0.20-0.30 e Aring -3 are situated in the molecular planes at approximately 90deg to the N-O bonds. The lone-pair density associated with the water O is markedly asymmetric; no support for this effect has been found in theoretical model calculations, however.

Place, publisher, year, edition, pages
1983. Vol. C39, 930-936 p.
Keyword [en]
Experimental/ crystal atomic structure of inorganic compounds, hydrogen bonds, lithium compounds/ crystal structure, monoclinic system, space group, lattice constants, unit-cell volume, H bonds, X-ray diffraction, positional parameters, electron deformation density, LiNO 2.H 2O, twinned crystal, single crystal, thermal parameters, refinement, spherical-atom model, multipolar deformation functions, coordination, static deformation density, lone-pair density/ A6150L Crystal binding A6160 Crystal structure of specific inorganic compounds
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-228751ISI: 2133689OAI: oai:DiVA.org:uu-228751DiVA: diva2:734792
Available from: 2014-07-21 Created: 2014-07-21 Last updated: 2014-07-21

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