Crystal structure of the [(C5H4BMe2)(2)Fe]-4,4 '-bipyridine polymer from high resolution X-ray powder diffraction

The crystal structure of [(C5H4BMe2)(2)Fe]-4,4'-bipyridine [2 . bipy](n) ha s 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 bond s. [2 . bipyl](n) crystallizes in the triclinic space group, P (1) over bar , Z = 2, with unit cell parameters of a = 8.3366(2) Angstrom, b = 11.4378(3 ) Angstrom, c = 12.6740(5) Angstrom, alpha = 112.065(2)degrees, beta = 108. 979(1)degrees, gamma = 90.551(2)degrees, and V = 1047.06(6) Angstrom(3). Fo r the structure solution of [2 . bipyl](n) 11 degrees of freedom (3 transla tional, 3 orientational, 5 torsion angles) were determined within several h ours, demonstrating that the crystal packing and the molecular conformation of medium sized (<50 non-hydrogen atoms) coordination compounds can nowada ys be solved routinely From high resolution powder diffraction data.