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Crystal and mol-ecular structures of a binuclear mixed ligand complex of silver(I) with thio-cyanate and 1H-1,2,4-triazole-5(4H)-thione.


ABSTRACT: The complete mol-ecule of the binuclear title complex, bis-[?-1H-1,2,4-triazole-5(4H)-thione-?2 S:S]bis-{(thio-cyanato-?S)[1H-1,2,4-triazole-5(4H)-thione-?S]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 (?2) 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 ?-? 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.

SUBMITTER: Kreaunakpan J 

PROVIDER: S-EPMC6944082 | BioStudies | 2020-01-01

REPOSITORIES: biostudies

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