Crystal and molecular structures of a binuclear mixed ligand complex of silver(I) with thiocyanate and 1H-1,2,4-triazole-5(4H)-thione

Kreaunakpan, J. and Chainok, K. and Halcovitch, N.R. and Tiekink, E.R.T. and Pirojsirikul, T. and Saithong, S. (2020) Crystal and molecular structures of a binuclear mixed ligand complex of silver(I) with thiocyanate and 1H-1,2,4-triazole-5(4H)-thione. Acta Crystallographica Section E: Crystallographic Communications, 76 (1). pp. 42-47. ISSN 2056-9890

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The complete mol­ecule of the binuclear title complex, bis­[μ-1H-1,2,4-triazole-5(4H)-thione-κ2S:S]bis­{(thio­cyanato-κS)[1H-1,2,4-triazole-5(4H)-thione-κS]silver(I)}, [Ag2(SCN)2(C2H3N3S)4], is generated by crystallographic inversion symmetry. The independent triazole-3-thione ligands employ the exocyclic-S atoms exclusively in coordination. One acts as a terminal S-ligand and the other in a bidentate (μ2) bridging mode to provide a link between two AgI centres. Each AgI atom is also coordinated by a terminal S-bound thio­cyanate ligand, resulting in a distorted AgS4 tetra­hedral coordination geometry. An intra­molecular N—H⋯S(thio­cyanate) hydrogen bond is noted. In the crystal, amine-N—H⋯S(thione), N—H⋯N(triazol­yl) and N—H⋯N(thio­cyanate) hydrogen bonds give rise to a three-dimensional architecture. The packing is consolidated by triazolyl-C—H⋯S(thio­cyanate), triazolyl-C—H⋯N(thiocyanate) and S⋯S [3.2463 (9) Å] inter­actions as well as face-to-face π–π stacking between the independent triazolyl rings [inter-centroid separation = 3.4444 (15) Å]. An analysis of the calculated Hirshfeld surfaces shows the three major contributors are due to N⋯H/H⋯N, S⋯H/H⋯S and C⋯H/H⋯C contacts, at 35.8, 19.4 and 12.7%, respectively; H⋯H contacts contribute only 7.6% to the overall surface.

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Journal Article
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Acta Crystallographica Section E: Crystallographic Communications
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23 Jan 2020 14:55
Last Modified:
16 Sep 2023 02:06