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Crystal Structure of the [(C 5 H 4 BMe 2 ) 2 Fe]‐4,4′‐bipyridine Polymer from High Resolution X‐Ray Powder Diffraction
Author(s) -
Dinnebier Robert E.,
Wagner Matthias,
Peters Frank,
Shankland Kenneth,
David William I. F.
Publication year - 2000
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/(sici)1521-3749(200006)626:6<1400::aid-zaac1400>3.0.co;2-8
Subject(s) - crystallography , materials science , resolution (logic) , powder diffraction , x ray , diffraction , crystal structure , 2,2' bipyridine , x ray crystallography , crystal (programming language) , polymer , chemistry , optics , composite material , physics , computer science , programming language , artificial intelligence
The crystal structure of [(C 5 H 4 BMe 2 ) 2 Fe]‐4,4′‐bipyridine [ 2 · bipy] n 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 · bipy] n 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) Å 3 . For the structure solution of [ 2 · bipy] n 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.