The water molecule in crystalline hydrates studied by neutron diffraction

Chiari, Giacomo; Ferraris, Giovanni

doi:10.1107/s0567740882008747

Cited by 191 publications

(112 citation statements)

References 15 publications

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“…The hydrogen bonds in NaEH2SiO4.4H20 also show normal behaviour with respect to their O-H...O angular dimensions. The values measured range between 160 and 180 ° and correlate well with those compiled by Baur (1965), Ferraris & Franchini-Angela (1972), Chiari & Ferraris (1982) and Ferraris & Ivaldi (1984).…”

supporting

confidence: 70%

Location and anisotropic refinement of hydrogen atoms in disodium dihydrogensilicate tetrahydrate, Na2H2SiO4.4H2O, by neutron diffraction; hydrogen bonding at 173 K

Schmid¹,

Felsche²,

McIntyre³

1985

Acta Crystallogr C

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Abstract. Mr=212.14 , triclinic, Pi, a=7.916(2), b=9.558(2), c=6.643(1)A, a=70.13(2), #= 104.83 (2), 7= 122.56 (2) ° , V= 396.71/k 3, Z= 2, D m=1. 74, 2=0.7017/~, g(n) = 0.204 mm -1, F(000) = 4.09, T= 173 K, R = 0.028 for 1498 independent reflections. Anisotropic structure refinement including absorption and secondaryextinction correction. The crystal structure of Na2H2SiO4.4H20 consists of linear chains of hydrogenbonded [H2SiO4] 2-tetrahedra running along [110] and columns of edge-linked Na--O polyhedra running parallel to the c axis. The [H2SiO4] 2-tetrahedron shows the smallest HO-Si-OH angle observed in the series of Na2H2SiO4.nH20 (n = 8, 7, 5, 4) hydrates which is due to the arrangement of the hydroxyl H atoms. All Na atoms have coordination number (CN) 5 with short Na--O bonds [mean Na-O = 2.37 (2)/~,]. CN = 4 with tetrahedral geometry is observed for the coordination polyhedra of the O atoms of all hydrate water molecules.

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supporting

confidence: 70%

Location and anisotropic refinement of hydrogen atoms in disodium dihydrogensilicate tetrahydrate, Na2H2SiO4.4H2O, by neutron diffraction; hydrogen bonding at 173 K

Schmid¹,

Felsche²,

McIntyre³

1985

Acta Crystallogr C

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“…Atomic parameters are given in Table 2,* bond lengths and angles in Fig. 2, and hydrogen-bond distances in Chiari & Ferraris (1982). In fact it is enlarged.…”

Section: Methodsmentioning

confidence: 99%

“…The O-H bonds for the space-filling water 0(9) differ markedly in length, the shorter forming a weaker hydrogen bond. These properties are particular examples of quite general behaviour (Chiari & Ferraris, 1982).…”

Section: Methodsmentioning

confidence: 99%

Electron density in non-ideal metal complexes. I. Copper sulphate pentahydrate

Varghese¹,

Maslen²

1985

Acta Crystallogr Sect B

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The structure of copper sulphate pentahydrate was refined using an accurate set of X-ray data: M, = 249.68, triclinic, P1, a = 6.1224 (4), b = 10.7223 (4), c=5.9681 (4) A, a=82.35(2), fl=107.33 (2), y= 102.60 (4) °, V= 364.02 (3)/~3, Z = 2, Dx = 2.278 Mg m -a, Mo Ka, A = 0.71069/~, /z = 3.419 mm -1, F(000) = 254.0, T = 298 K, R = 0.039 for 7667 reflections. The structural parameters are compared with those obtained by neutron diffraction. The differences between X-ray and neutron positions are related to the hydrogen bonding in the structure. The dominant features in the residual density near the two crystallographically independent Cu atoms result from the redistribution of 3d electrons due to bonding. The density is anisotropic, as expected in view of the Jahn-Teller distortion in the structure. Marked differences in the d-electron distributions for the two Cu atoms correlate with small variations in molecular geometry. Second-nearest-neighbour effects, such as those arising from differently oriented ligating waters, are significant in this structure. Sharp features in the difference density close to the Cu nuclei are similar to those in other Cu 2÷ complexes, indicating that the electron density in this region is more reliable than previously believed.

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“…The (Ferraris & Franchini-Angela, 1972;Chiari & Ferraris, 1982)]. Each H atom participates in a hydrogen bond with a perbromate trigonal 0(2) atom, a bifurcated hydrogen bond with a (common) axial O(1) atom and a very weak hydrogen bond with a water O atom (Table 3).…”

mentioning

confidence: 99%

Structure of lithium perbromate trihydrate

Blackburn¹,

Gallucci²,

Gerkin³

et al. 1993

Acta Crystallogr C

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The structure of LiBrO4.3H20 consists of stacks, along z, of somewhat distorted face-sharing octahedra of water O atoms coordinating Li ions, with each stack surrounded by six stacks of virtually regular tetrahedral perbromate ions. This structure and that of LiC104.3H20 are isomorphic. As in the perchlorate, the Br--O(1) (axial) bonds are oriented in the positive z direction. Location and isotropic refinement of the single type of H atom permitted detailed analysis of the hydrogen bonding, which occurs principally with perbromate O atoms and is best described as two-center bifurcated. Comment

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The water molecule in crystalline hydrates studied by neutron diffraction

Cited by 191 publications

References 15 publications

Location and anisotropic refinement of hydrogen atoms in disodium dihydrogensilicate tetrahydrate, Na2H2SiO4.4H2O, by neutron diffraction; hydrogen bonding at 173 K

Location and anisotropic refinement of hydrogen atoms in disodium dihydrogensilicate tetrahydrate, Na2H2SiO4.4H2O, by neutron diffraction; hydrogen bonding at 173 K

Electron density in non-ideal metal complexes. I. Copper sulphate pentahydrate

Structure of lithium perbromate trihydrate

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