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Crystal structure of bis-(?(5)-cyclo-penta-dien-yl)(1,4-di-tert-butyl-buta-1-en-3-yn-1-yl)zirconium(IV) ?2-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).

SUBMITTER: Burlakov VV

PROVIDER: S-EPMC4350704 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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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].

Burlakov Vladimir V VV Spannenberg Anke A Arndt Perdita P Rosenthal Uwe U

Acta crystallographica. Section E, Crystallographic communications 20150228 Pt 3

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 ...[more]

PMID: 25844214

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