Fischer, Malte and Schmidtmann, Marc and Beckhaus, Rüdiger (2017) Crystal structure of the formal 20 electron zirconocene pentafulvene complex Cp2Zr(η5,η1-adamantylidenepentafulvene):toluene:n-hexane = 1:0.125:0.125. Acta crystallographica: Section E, Crystallographic communications, 73 (12). pp. 1823-1826. ISSN 2056-9890

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The crystal structure of a solvated zirconocene penta­fulvene complex with a bulky adamantyl­idene substitution pattern, namely (η5,η1-adamantyl­idene­penta­fulvene)bis­(η5-cyclo­penta­dien­yl)zirconium(IV)–toluene–n-hexane (8/1/1), [Zr(C15H18)(C5H5)2]·0.125C7H8·0.125C6H14, is reported. Reducing zirconocene dichloride with magnesium results in the formation of a low-valent zirconocene reagent that reacts readily with adamantyl­idene­penta­fulvene to give the aforementioned complex. Single crystal X-ray diffraction proves the dianion-like η5:η1 binding mode of the fulvene ligand to the central ZrIV atom. The asymmetric unit contains four independent mol­ecules of [η5:η1-adamantyl­idene­penta­fulvene]bis­[(η5)-cyclo­penta­dien­yl]zirconium(IV), together with half a mol­ecule of toluene disordered with half a mol­ecule of n-hexane (the solvent mol­ecules have no direct influence on the complex). In each of the four complex mol­ecules, the central ZrIV atom has a distorted tetra­hedral coordination environment. The measured crystal consisted of two domains with a refined ratio of 0.77:0.23.

Item Type: Article
Additional Information: Publiziert mit Hilfe des DFG-geförderten Open Access-Publikationsfonds der Carl von Ossietzky Universität Oldenburg.
Uncontrolled Keywords: crystal structure, zirconium, metallocene; zirconocene; penta­fulvene, 20 electron complex
Subjects: Science and mathematics > Chemistry
Divisions: Faculty of Mathematics and Science > Department of Chemistry (IfC)
Date Deposited: 22 Nov 2017 13:47
Last Modified: 12 Jan 2018 10:21
URN: urn:nbn:de:gbv:715-oops-34780
DOI: doi:10.1107/S2056989017015560

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