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

Abstract

The complete molecule of the binuclear title complex, bis[μ-1H-1,2,4-triazole-5(4H)-thione-κ2 S: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.