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  • 1.
    Eriksson, Anders
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    Hermansson, Kersti
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    Analysis of the thermal parameters of the water molecule in crystalline hydrates studied by neutron diffraction1983In: Acta Crystallographica Section B: Structural Science, ISSN 0108-7681, E-ISSN 1600-5740, Vol. B39, p. 703-711Article in journal (Refereed)
    Abstract [en]

    A survey is given of the thermal parameters of 150 water molecules in crystalline hydrates determined by neutron diffraction. The accuracy of the thermal parameters has been examined and rigid-bond tests revealed systematic errors for approximately 25% of the molecules. Considering only the most precise and accurate studies, good agreement is obtained between vibrational amplitudes derived from diffraction and spectroscopy. The influence of the immediate environment on the vibrations of the water molecule has also been investigated. A positive correlation is found between H...O hydrogen-bond distances and librational amplitudes. The coordination geometry around the O atom is shown to influence the vibrational amplitudes of the O atom.

  • 2.
    Hermansson, Kersti
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    A neutron diffraction determination of the structure of deuterated aluminium nitrate nonahydrate, Al(NO 3) 3.9D 2O1983In: Acta Crystallographica Section C: Crystal Structure Communications, ISSN 0108-2701, E-ISSN 1600-5759, Vol. C39, p. 925-930Article in journal (Refereed)
    Abstract [en]

    Mr=393.26, monoclinic, P2 1/ c, a=13.8937 (14), b=9.6258 (7), c=10.9127 (7) Aring, beta=95.66 (1)deg, V=1452.3 (2) Aring 3, T=295K [the cell parameters were determined from the refinement of 39 theta values from a Guinier-Hagg X-ray powder film (Cr Kalpha radiation, lambda=2.28975 Aring, using a CoP 3 standard: a=7.70778 Aring)], Z=4, Dx=1.80 Mg m -3, final Rw( F2)=0.069 for all 4480 independent reflections collected out to sintheta/lambda=0.69 Aring -1. The crystal structure of Al(NO 3) 3.9D 2O has been studied by three-dimensional neutron diffraction data collected at 295K. The asymmetric unit contains Al(D 2O) 63+ octahedra, NO 3- ions and three D 2O molecules which are not coordinated to Al 3+ ions. All nine water molecules in the formula unit are crystallographically independent and the 19 hydrogen bonds donated have O...O distances in the range 2.650 (2)-3.054 (2) Aring. The hydrogen bonds donated by the D 2O molecules which are coordinated to Al 3+ ions are shorter than the other hydrogen bonds. A distinct correlation exists between the O-D and D...O distances.

  • 3.
    Hermansson, Kersti
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    INFLUENCE OF RIGID-BODY MOTION ON THE DEFORMATION ELECTRON-DENSITY OF H2O1983In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 99, no 4, p. 295-300Article in journal (Refereed)
  • 4.
    Hermansson, Kersti
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    Tellgren, Roland
    Lehmann, Mogens S.
    Neutron diffraction studies of potassium hydrogen diformate, KH(HCOO) 2, at 120 and 295K1983In: Acta Crystallographica Section C: Crystal Structure Communications, ISSN 0108-2701, E-ISSN 1600-5759, Vol. C39, p. 1507-1510Article in journal (Refereed)
    Abstract [en]

    Mr=130.144, orthorhombic, Pbca, Z=8; at 120K a=17.705(8), b=7.349(4), c=7.302(3) Aring, V=950.1(8) Aring 3, Dx=1.820(1) g cm -3; at 295K, a=17.7079(9), b=7.5096(4), c=7.3774(4) Aring, V=981.05(9) Aring 3, Dx=1.7623(2) g cm -3. The crystal structure has been investigated by neutron diffraction at 120K (lambda=0.7228 Aring) and 295K (lambda=1.210 Aring); final R( F2) values are 0.041 (1418 reflections) and 0.065 (1365 reflections), respectively. The short intermolecular O...O hydrogen bond [2.437(1) Aring at 120K] is found to be asymmetrical [O-H 1.167(1), H...O 1.270(1) Aring] even though the bonding situations around the two formate groups are quite similar.

  • 5.
    Hermansson, Kersti
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
    Thomas, John O.
    The structure and electron deformation density of LiNO 2.H 2O at 295K1983In: Acta Crystallographica Section C: Crystal Structure Communications, ISSN 0108-2701, E-ISSN 1600-5759, Vol. C39, p. 930-936Article in journal (Refereed)
    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.

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