Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 7 (July 2013)


metal-organic compounds



ku3096 scheme

Acta Cryst. (2013). C69, 704-708    [ doi:10.1107/S0108270113014078 ]

Bridging behaviour of the 2-thiobarbiturate anion in its complexes with LiI and NaI

N. Golovnev and M. Molokeev

Abstract: The structures of the LiI and NaI salts of 2-thiobarbituric acid (2-sulfanylidene-1-3-diazinane-4,6-dione, H2TBA) have been studied. [mu]-Aqua-octaaquabis([mu]-2-thiobarbiturato-[kappa]2O:O')bis(2-thiobarbiturato-[kappa]O)tetralithium(I) dihydrate, [Li4(C4H3N2O2S)4(H2O)9]·2H2O, (I), crystallizes with four symmetry-independent four-coordinated LiI cations and four independent HTBA- anions. The structure contains two structurally non-equivalent LiI cations and two non-equivalent HTBA- anions (bridging and terminal). Eight of the coordinated water ligands are terminal and the ninth acts as a bridge between LiI cations. Discrete [Li4(HTBA)4(H2O)9]·2H2O complexes form two-dimensional layers. Neighbouring layers are connected via hydrogen-bonding interactions, resulting in a three-dimensional network. Poly[[mu]2-aqua-tetraaqua([mu]4-2-thiobarbiturato-[kappa]4O:O:S:S)([mu]2-thiobarbiturato-[kappa]2O:S)disodium(I)], [Na2(C4H3N2O2S)2(H2O)5]n, (II), crystallizes with six-coordinated NaI cations. The octahedra are pairwise connected through edge-sharing by a water O atom and an O atom from the [mu]4-HTBA- ligand, and these pairs are further top-shared by the S atoms to form continuous chains along the a direction. Two independent HTBA- ligands integrate the chains to give a three-dimensional network.

Formula: [Li4(C4H3N2O2S)4(H2O)9]·2H2O and [Na2(C4H3N2O2S)2(H2O)5]


hkldisplay filedownload file

Structure factor file (CIF format) (448.7 kbytes)
[ doi:10.1107/S0108270113014078/ku3096Isup2.hkl ]
Contains datablock I


hkldisplay filedownload file

Structure factor file (CIF format) (215.8 kbytes)
[ doi:10.1107/S0108270113014078/ku3096IIsup3.hkl ]
Contains datablock II


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