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Isomery of [Re6S6Br8] and [Re6S5Br9] Units in a Rhenium Cluster Thiobromide: Experimental and Theoretical Approaches

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Abstract

The rhenium cluster thiobromide Cs1.95(1)Re6S5.82(3)Br8.19(3), belonging to the solid solution Cs2Re6S6Br8–CsRe6S5Br9, crystallizes in the trigonal system (P31c, a = 10.001(5) Å and c = 14.676(5) Å). It is built up from [Re6L i8 ]Br a6 cluster units in which sulphur and bromine are randomly distributed on inner position (Li). From the structural refinement performed using single-crystal X-ray diffraction data, the isomers of the [Re6Si 6Br i2 ] and [Re6S i5 Br i3 ] cluster cores present in the structure have been unambiguously determined, due to the non-centro symmetry of the structure. Density functional theory calculations have been performed for all possible di- and tri-substituted isomers in order to confirm experimental analyses. Slight differences between the stability of di-substituted and tri-substituted cluster unit isomers built from Mo6 cluster and Re6 clusters are evidenced.

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Acknowledgements

This work was supported by PECO-NEI (RFR Contract no. 370, Ministère de l’Education Nationale, de l’Enseignement Supérieur et de la Recherche), ECO-NET (no. 18845ZH, Ministère des Affaires Etrangères et Européennes) and Fondation Langlois.

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Author notes

  1. Guillaume Pilet

    Present address: Laboratoire des Multimatériaux et Interfaces, UMR 5615 CNRS—Université Claude Bernard, 43 Boulevard du 11 Novembre 1918, 69622, Villeurbanne Cedex, France

Authors and Affiliations

  1. Sciences Chimiques de Rennes, UMR 6226 CNRS—Université de Rennes 1—ENSC Rennes, Avenue du Général Leclerc, 35700, Rennes Cedex, France

    Bruno Fontaine, Régis Gautier, Guillaume Pilet, Stéphane Cordier, Christiane Perrin & André Perrin

  2. Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, pr. Akademica Lavrent’eva 3, Novosibirsk, 630090, Russia

    Yuri V. Mironov

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  1. Bruno Fontaine
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  2. Régis Gautier
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  4. Stéphane Cordier
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  7. Yuri V. Mironov
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Correspondence to Régis Gautier.

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Fontaine, B., Gautier, R., Pilet, G. et al. Isomery of [Re6S6Br8] and [Re6S5Br9] Units in a Rhenium Cluster Thiobromide: Experimental and Theoretical Approaches. J Clust Sci 20, 145–151 (2009). https://doi.org/10.1007/s10876-008-0208-3

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  • DOI: https://doi.org/10.1007/s10876-008-0208-3

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