Crystal Structure of the [(C₅H₄BMe₂)₂Fe]-4,4′-bipyridine Polymer from High Resolution X-Ray Powder Diffraction

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Dinnebier, Robert E. ; Wagner, Matthias ; Peters, Frank ; Shankland, Kenneth ; David, William I. F.:
Crystal Structure of the [(C₅H₄BMe₂)₂Fe]-4,4′-bipyridine Polymer from High Resolution X-Ray Powder Diffraction.
In: Zeitschrift für anorganische und allgemeine Chemie. Bd. 626 (2000) Heft 6 . - S. 1400-1405.
ISSN 1521-3749
DOI: https://doi.org/10.1002/(SICI)1521-3749(200006)626:6<1400::AID-ZAAC1400>3.0.CO;2-8

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Abstract

The crystal structure of (C5H4BMe2)2Fe-4,4′-bipyridine 2 · bipyn has been determined by the method of simulated annealing from high resolution X-ray powder diffraction at room temperature. The compound is of interest, because it proves that highly ordered organometallic macromolecules can be formed in the solid state via the self-assembly of N–B-donor-acceptor bonds. 2 · bipyn crystallizes in the triclinic space group, P 1, Z = 2, with unit cell parameters of a = 8.3366(2) Å, b = 11.4378(3) Å, c = 12.6740(5) Å, α = 112.065(2)°, β = 108.979(1)°, γ = 90.551(2)°, and V = 1047.06(6) Å3. For the structure solution of 2 · bipyn 11 degrees of freedom (3 translational, 3 orientational, 5 torsion angles) were determined within several hours, demonstrating that the crystal packing and the molecular conformation of medium sized (< 50 non-hydrogen atoms) coordination compounds can nowadays be solved routinely from high resolution powder diffraction data.