Abstract
The complete mol-ecule of the binuclear title complex, bis-[μ-1H-1,2,4-triazole-5(4H)-thione-κ2 S:S]bis-{(thio-cyanato-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 thio-cyanate ligand, resulting in a distorted AgS4 tetra-hedral coordination geometry. An intra-molecular N-H⋯S(thio-cyanate) hydrogen bond is noted. In the crystal, amine-N-H⋯S(thione), N-H⋯N(triazol-yl) and N-H⋯N(thio-cyanate) hydrogen bonds give rise to a three-dimensional architecture. The packing is consolidated by triazolyl-C-H⋯S(thio-cyanate), triazolyl-C-H⋯N(thiocyanate) and S⋯S [3.2463 (9) Å] inter-actions 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.
Highlights
The title binuclear AgI complex, (I), containing 1H-1,2,4triazole-5(4H-thione) and thiocyanate ligands has been synthesized and its crystal and molecular structures determined as part of our on-going studies in this area (Kodcharat et al, 2013)
Interest in the 1,2,4-triazole-based heterocyclic thione derives from the various medical applications and extensive biological activity exhibited by Schiff base molecules derived from 1,2,4-triazoles
The coordination of each AgI atom is completed by a terminal, S-bound thiocyanate anion
Summary
The title binuclear AgI complex, (I), containing 1H-1,2,4triazole-5(4H-thione) and thiocyanate ligands has been synthesized and its crystal and molecular structures determined as part of our on-going studies in this area (Kodcharat et al, 2013). Interest in the 1,2,4-triazole-based heterocyclic thione derives from the various medical applications and extensive biological activity exhibited by Schiff base molecules derived from 1,2,4-triazoles. Each of the C1—S1 and C3—S2 bond lengths in (I) are marginally longer than 1.6836 (19) Afound in the structure of the free molecule (Buyukeksi et al, 2018). This small difference is reflected in the observation that no significant differences are evident in bond lengths within the five-membered rings in (I) and those in the uncomplexed molecule (Buyukeksi et al, 2018). HÁ Á ÁN(thiocyanate) interactions along with face-to-face – stacking (Fig. 3) The latter occur between the independent triazolyl rings [inter-centroid separation: (N1– N3,C1,C2)Á Á Á(N4–N6,C3,C4)ii = 3.4444 (15) Aand angle of inclination
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