title: Synthesis and X-ray and neutron structures of Zr{(mu-H)2BC8H14}4.
abstract: The complex Zr(9-BBN)4 [9-BBN = (mu-H)2BC8H14] has been synthesized via the reaction of K(9-BBN) with ZrCl4 in diethyl ether. The structure of the title compound has been determined by X-ray and neutron single-crystal diffraction techniques. Each 9-BBN ligand is coordinated to the Zr atom via two B-H-Zr bridges, and these metal-ligand bonding interactions are further augmented by three prominent C-H...Zr agostic interactions. Average molecular parameters derived from the neutron analysis: Zr-H = 2.051(8) A, B-H = 1.286(7) A, Zr...B = 2.409(6) A, Zr-H-B = 87.7(4) degrees , H-Zr-H = 58.9(3) degrees . The Zr...H distances corresponding to the three C-H...Zr agostic interactions are 2.424(7), 2.663(8), and 2.551(7) A. The fourth potential C-H...Zr interaction has a Zr...H distance [3.146(7) A] that is too long to be considered in the agostic range. Single-crystal X-ray diffraction data were collected on an Enraf-Nonius Kappa CCD diffraction system, and neutron diffraction data were collected on the quasi-Laue diffractometer VIVALDI at the Institut Laue-Langevin; the final agreement factor for the neutron analysis is 6.52% for 2557 reflections with I > 2sigma(I).
authors.affiliation: Department of Chemistry, The Ohio State University, Columbus, Ohio 43210, USA.
authors.forename: Errun
authors.initials: E
authors.lastname: Ding
authors.forename: Bin
authors.initials: B
authors.lastname: Du
authors.forename: Edward A
authors.initials: EA
authors.lastname: Meyers
authors.forename: Sheldon G
authors.initials: SG
authors.lastname: Shore
authors.forename: Muhammed
authors.initials: M
authors.lastname: Yousufuddin
authors.forename: Robert
authors.initials: R
authors.lastname: Bau
authors.forename: Garry J
authors.initials: GJ
authors.lastname: McIntyre