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Crystal structures of two barium 2-thiobarbiturate complexes

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Abstract

The crystal structures of [Ba(H2O)2(μ3-HTBA)2] n (I) and [Ba(μ2-H2O)(H2O)2××(μ4-HTBA)(HTBA)] n ·2nH2O (II), where H2TBA is 2-thiobarbituric acid C4H4N2O2S, are determined. Crystallographic data are as follows: for I, a = 6.8730(1) Å, b = 16.6640(2) Å, c = 11.8504(2) Å, V = 1357.24(4) Å3, space group Pnma, Z = 4; for II, a = 9.134(1) Å, b = 9.853(1) Å, c = 10.020(1) Å, α = 103.674(2)°, β = 99.491(2)°, γ = 101.683(2)°, V = 836.3(2) Å3, space group \(P\bar 1\), Z = 2. In I, the Ba2+ ion coordinates 6 μ3-HTBA− ions and two terminal water molecules with the formation of a distorted square antiprism. The antiprisms are linked with each other into infinite chains by the edges of S atoms. In II, the Ba2+ ion coordinates four water molecules and 5 HTBA− ions forming a three-cap trigonal prism. Two BaO8S prisms have four common vertices of O atoms from two μ2-H2O and two μ4-HTBA−; they are organized into layers with other pairs. The structures are stabilized by intermolecular hydrogen bonds and the π-π-interaction of HTBA− ions.

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Authors and Affiliations

  1. Siberian Federal University, Krasnoyarsk, Russia

    N. N. Golovnev

  2. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russia

    M. S. Molokeev

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  1. N. N. Golovnev
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  2. M. S. Molokeev
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Correspondence to N. N. Golovnev.

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Original Russian Text © 2014 N. N. Golovnev, M. S. Molokeev.

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Translated from Zhurnal Strukturnoi Khimii, Vol. 55, No. 5, pp. 918–924, September–October, 2014.

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Golovnev, N.N., Molokeev, M.S. Crystal structures of two barium 2-thiobarbiturate complexes. J Struct Chem 55, 871–878 (2014). https://doi.org/10.1134/S0022476614050114

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  • DOI: https://doi.org/10.1134/S0022476614050114

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