title: Crystal structure of bis-(η(5)-cyclo-penta-dien-yl)(1,4-di-tert-butyl-buta-1-en-3-yn-1-yl)zirconium(IV) μ2-hydroxido-bis-[tris(penta-fluoro-phen-yl)borate].
abstract: Alkyl zirconocene cations have been of considerable inter-est as reactive species in many polymerization processes. In the crystal structure of the title compound, [Zr(C12H19)(C5H5)2](C36HB2F30O), the [Zr(C5H5)2((t-Bu)C=C(H)-C2(t-Bu))](+) cation displays a buta-1-en-3-yne ligand side-on coordinated to a typical bent zirconocene [centroid(cp)-Zr-centroid(cp) = 131.4 (3)°, Zr-C(buta-1-en-3-yne) = 2.255 (3), 2.597 (3) and 2.452 (2) Å]. In the [HO(B(C6F5)3)2](-) anion, intra-molecular O-H⋯F hydrogen bonds are observed. One tert-butyl group in the complex cation is disordered over two sets of sites with occupancies 0.701(4):0.299(4).
authors.affiliation: A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilov St. 28, 119991 Moscow, Russian Federation.
authors.forename: Vladimir V
authors.initials: VV
authors.lastname: Burlakov
authors.affiliation: Leibniz-Institut für Katalyse e. V. an der Universität Rostock, Albert-Einstein-Strasse 29a, 18059 Rostock, Germany.
authors.forename: Anke
authors.initials: A
authors.lastname: Spannenberg
authors.affiliation: Leibniz-Institut für Katalyse e. V. an der Universität Rostock, Albert-Einstein-Strasse 29a, 18059 Rostock, Germany.
authors.forename: Perdita
authors.initials: P
authors.lastname: Arndt
authors.affiliation: Leibniz-Institut für Katalyse e. V. an der Universität Rostock, Albert-Einstein-Strasse 29a, 18059 Rostock, Germany.
authors.forename: Uwe
authors.initials: U
authors.lastname: Rosenthal
keywords: borate anion; buta-1-en-3-yne; crystal structure; intra­molecular O—H⋯F hydrogen bonds; zirconocene
references.citation: Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22
references.pmid: 18156677