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| 11. |
- Herbertsson, Harald, et al.
(författare)
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The Structure of Ammonium Hydrogen Oxydiacetate
- 1982
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Ingår i: Acta Crystallographica. Section B: Structural Crystallography and Crystal Chemistry. - : International Union of Crystallography. - 0567-7408. ; B38:JAN, s. 320-322
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)
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| 12. |
- Hermansson, Kersti, et al.
(författare)
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Hydrogen bond studies. CXX. An X-ray determination of the crystal structure of LiNO 3.3H 2O
- 1977
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Ingår i: Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark). - 0567-7408. ; B33, s. 2857-2861
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Tidskriftsartikel (refereegranskat)abstract
- For pt.CXIX see Z. Naturforsch. a, vol.32, p.134 (1977). The crystal structure of lithium nitrate trihydrate, LiNO 3.3H 2O, has been determined by X-ray diffraction at 295K. The crystal is orthorhombic, space group Cmcm, a=6.8018 (4), b=12.7132 (9), c=5.9990 (4) Aring, V=518.75 Aring 3, Z=4. The nitrate ions, Li + ions and one of the two crystallographically non-equivalent water molecules lie in a mirror plane and are bonded to atoms in adjacent planes through the second water molecule. The Li + ion is octahedrally surrounded by six O atoms, four belonging to water molecules and two to nitrate ions. The two non-equivalent water molecules are present in the structure in distinctly different bonding situations. One is bonded to two Li + ions and is the donor of two hydrogen bonds. The other is involved in six hydrogen bonds: the O atom accepts two hydrogen bonds, and both protons are involved in bifurcated hydrogen bonds.
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- Hermansson, K., et al.
(författare)
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Hydrogen bond studies. CXXXVIII. Neutron diffraction studies of LiNO 3.3H 2O at 120 and 295K
- 1980
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Ingår i: Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark). - 0567-7408. ; B36, s. 1032-1040
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Tidskriftsartikel (refereegranskat)abstract
- For pt.CXXXVII see ibid., vol.B35, p.2384 (1979). LiNO 3.3H 2O has been studied by neutron diffraction at 120 and 295 K. The final R(w.F 2) values are 4.5% (120K) and 4.9% (295K). The crystal structure found in a previous room-temperature X-ray study is confirmed: one water molecule is involved in six hydrogen bonds; the other independent water molecule in the structure has a tetrahedral environment comprising two Li + ions and two medium-strong hydrogen bonds. The four different O...O hydrogen-bond lengths increase by 0.02-0.03 Aring going from 120 to 295K. The mean-square amplitudes of vibration for the N and O atoms are found to be closely proportional to temperature. For the H and Li atoms the vibrational amplitudes are less sensitive to temperature. Crystal data: space group Cmcm, Z=4; at 120K a=6.713 (7), b=12.669 (4), c=5.968 (5) Aring; at 295K a=6.8018 (4), b=12.7132 (9), c=5.9990 (4) Aring.
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| 16. |
- Hermansson, Kersti, et al.
(författare)
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The experimental electron density in lithium hydroxide monohydrate
- 1982
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Ingår i: Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark). - 0567-7408. ; B38, s. 2555-2563
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Tidskriftsartikel (refereegranskat)abstract
- The deformation electron density has been studied in LiOH.H 2O at 295K using a combination of X-ray and neutron diffraction data. Notoriously high extinction was present in the neutron data. Despite an attempt to reduce this by shock-cooling, the subsequent refinement of an extinction correction met with only partial success. Limited use was thus made of the neutron data in the determination of static multipole deformation density maps. The resulting peak maximum in the O-H bonds of the water molecule is 0.66 e Aring -3, and of the OH - ion 0.49 e Aring -3. Lower peaks are observed in the lone-pair regions: 0.22 e Aring -3 for H 2O and 0.27 e Aring -3 for OH -. These are to be compared with the results of theoretical ab initio calculations given by Hermansson and Lunnell (1982).
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| 17. |
- Hermansson, Kersti, et al.
(författare)
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The theoretical electron density in lithium hydroxide monohydrate
- 1982
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Ingår i: Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark). - 0567-7408. ; B38, s. 2563-2569
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Tidskriftsartikel (refereegranskat)abstract
- The electron density in LiOH.H 2O has been determined by ab initio MO-LCAO-SCF calculations. All nearest neighbours to the H 2O molecule and the OH - ion, respectively, have been included explicitly in the calculations; next-nearest and more-distant neighbours have been simulated by point charges. The theoretical electron density maps are compared with experimental maps with good overall agreement. The influence of intermolecular bonding in the crystal is found to be twofold. Firstly, the overall polarization of the H 2O molecule and the OH - ion is increased significantly. Secondly, the electron density around the O nuclei in H 2O and OH - is rearranged, leading to the decrease of density in the lone-pair directions. The reasons for this decrease are discussed in some detail.
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| 24. |
- Lundgren, J. O., et al.
(författare)
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Neutron diffraction study of oxonium trifluoromethanesulphonate
- 1978
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Ingår i: Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. - : International Union of Crystallography (IUCr). - 0567-7408. ; 34:9, s. 2945-2947
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Tidskriftsartikel (refereegranskat)
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| 25. |
- Ruben, H., et al.
(författare)
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Sodium chromate tetrahydrate
- 1973
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Ingår i: Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. - : International Union of Crystallography (IUCr). - 0567-7408. ; 29:12, s. 2963-2964
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Tidskriftsartikel (refereegranskat)
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| 28. |
- Tegenfeldt, J., et al.
(författare)
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Neutron diffraction study of sodium bromide dihydrate
- 1979
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Ingår i: Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. - : International Union of Crystallography (IUCr). - 0567-7408. ; 35:7, s. 1679-1682
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Tidskriftsartikel (refereegranskat)
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