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

✍ Scribed by Robert E. Dinnebier; Matthias Wagner; Frank Peters; Kenneth Shankland; William I. F. David

Publisher
John Wiley and Sons
Year
2000
Tongue
German
Weight
153 KB
Volume
626
Category
Article
ISSN
0372-7874

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✦ Synopsis

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) A Ê , b = 11.4378(3) A Ê , c = 12.6740(5) A Ê , a = 112.065(2)°, b = 108.979(1)°, c = 90.551(2)°, and V = 1047.06(6) A Ê 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.

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Two new 1,2,3,5-dithiadiazoles, [4-(4Ј-C 5 H 4 N)CN 2 S 2 ] (L 1 ) and [4-(3Ј-C 5 H 4 N)CN 2 S 2 ] (L 2 ), with different pyridyl groups at the 4-position were prepared. As Lewis bases, the dithiadiazoles reacted with Lewis acids via their pyridyl groups to form acid-base adducts with retention of t