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Crystal and molecular structures of a binuclear mixed ligand complex of silver(I) with thiocyanate and 1H-1,2,4-triazole-5(4H)-thione
The complete molecule of the binuclear title complex, bis[μ-1H-1,2,4-triazole-5(4H)-thione-κ(2) S:S]bis{(thiocyanato-κS)[1H-1,2,4-triazole-5(4H)-thione-κS]silver(I)}, [Ag(2)(SCN)(2)(C(2)H(3)N(3)S)(4)], is generated by crystallographic inversion symmetry. The independent triazole-3-thione ligands...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6944082/ https://www.ncbi.nlm.nih.gov/pubmed/31921450 http://dx.doi.org/10.1107/S2056989019016359 |
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author | Kreaunakpan, Janjira Chainok, Kittipong Halcovitch, Nathan R. Tiekink, Edward R. T. Pirojsirikul, Teerapong Saithong, Saowanit |
author_facet | Kreaunakpan, Janjira Chainok, Kittipong Halcovitch, Nathan R. Tiekink, Edward R. T. Pirojsirikul, Teerapong Saithong, Saowanit |
author_sort | Kreaunakpan, Janjira |
collection | PubMed |
description | The complete molecule of the binuclear title complex, bis[μ-1H-1,2,4-triazole-5(4H)-thione-κ(2) S:S]bis{(thiocyanato-κS)[1H-1,2,4-triazole-5(4H)-thione-κS]silver(I)}, [Ag(2)(SCN)(2)(C(2)H(3)N(3)S)(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 (μ(2)) bridging mode to provide a link between two Ag(I) centres. Each Ag(I) atom is also coordinated by a terminal S-bound thiocyanate ligand, resulting in a distorted AgS(4) 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. |
format | Online Article Text |
id | pubmed-6944082 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-69440822020-01-09 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, Janjira Chainok, Kittipong Halcovitch, Nathan R. Tiekink, Edward R. T. Pirojsirikul, Teerapong Saithong, Saowanit Acta Crystallogr E Crystallogr Commun Research Communications The complete molecule of the binuclear title complex, bis[μ-1H-1,2,4-triazole-5(4H)-thione-κ(2) S:S]bis{(thiocyanato-κS)[1H-1,2,4-triazole-5(4H)-thione-κS]silver(I)}, [Ag(2)(SCN)(2)(C(2)H(3)N(3)S)(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 (μ(2)) bridging mode to provide a link between two Ag(I) centres. Each Ag(I) atom is also coordinated by a terminal S-bound thiocyanate ligand, resulting in a distorted AgS(4) 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. International Union of Crystallography 2020-01-01 /pmc/articles/PMC6944082/ /pubmed/31921450 http://dx.doi.org/10.1107/S2056989019016359 Text en © Kreaunakpan et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Research Communications Kreaunakpan, Janjira Chainok, Kittipong Halcovitch, Nathan R. Tiekink, Edward R. T. Pirojsirikul, Teerapong Saithong, Saowanit Crystal and molecular structures of a binuclear mixed ligand complex of silver(I) with thiocyanate and 1H-1,2,4-triazole-5(4H)-thione |
title | Crystal and molecular structures of a binuclear mixed ligand complex of silver(I) with thiocyanate and 1H-1,2,4-triazole-5(4H)-thione |
title_full | Crystal and molecular structures of a binuclear mixed ligand complex of silver(I) with thiocyanate and 1H-1,2,4-triazole-5(4H)-thione |
title_fullStr | Crystal and molecular structures of a binuclear mixed ligand complex of silver(I) with thiocyanate and 1H-1,2,4-triazole-5(4H)-thione |
title_full_unstemmed | Crystal and molecular structures of a binuclear mixed ligand complex of silver(I) with thiocyanate and 1H-1,2,4-triazole-5(4H)-thione |
title_short | Crystal and molecular structures of a binuclear mixed ligand complex of silver(I) with thiocyanate and 1H-1,2,4-triazole-5(4H)-thione |
title_sort | crystal and molecular structures of a binuclear mixed ligand complex of silver(i) with thiocyanate and 1h-1,2,4-triazole-5(4h)-thione |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6944082/ https://www.ncbi.nlm.nih.gov/pubmed/31921450 http://dx.doi.org/10.1107/S2056989019016359 |
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