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.
Acta Crystallogr E Crystallogr Commun
; 76(Pt 1): 42-47, 2020 Jan 01.
Article
em En
| MEDLINE
| ID: mdl-31921450
ABSTRACT
The complete mol-ecule of the binuclear title complex, bis-[µ-1H-1,2,4-triazole-5(4H)-thione-κ2 SS]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-Hâ¯S(thio-cyanate) hydrogen bond is noted. In the crystal, amine-N-Hâ¯S(thione), N-Hâ¯N(triazol-yl) and N-Hâ¯N(thio-cyanate) hydrogen bonds give rise to a three-dimensional architecture. The packing is consolidated by triazolyl-C-Hâ¯S(thio-cyanate), triazolyl-C-Hâ¯N(thiocyanate) and Sâ¯S [3.2463â
(9)â
Å] inter-actions as well as face-to-face π-π stacking between the independent triazolyl rings [inter-centroid separation = 3.4444â
(15)â
Å]. An analysis of the calculated Hirshfeld surfaces shows the three major contributors are due to Nâ¯H/Hâ¯N, Sâ¯H/Hâ¯S and Câ¯H/Hâ¯C contacts, at 35.8, 19.4 and 12.7%, respectively; Hâ¯H contacts contribute only 7.6% to the overall surface.
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MEDLINE
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En
Ano de publicação:
2020
Tipo de documento:
Article