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The crystal and molecular structure of tetrakis(thioacetamide)NiIIbromide

Inorganica Chimica Acta
Publication Date
DOI: 10.1016/s0020-1693(00)95884-5
  • Mathematics


Abstract The crystal structure of tetrakis(thioacetamide)nickel(II) bromide has been determined from three dimensional counter data at ambient room temperature. With λ = 0.71068A the cell constants are: a = 15.530±0.004A, b = 14.989±0.004A, c = 9.310± 0.002A, γ = 118.9±0.1°, D c = D m = 1.82 g cm −3 B2/b, Z = 4. Solution of the structure was achieved by standard heavy atom techniques and refinement by full matrix least squares with anisotropic temperature factors resulted in a final R of 0.068. The structure is composed of Ni(SCNH 2CH 3) 4 2+ molecular ions and bromide ions. The Ni atom is on a crystallographic center of symmetry requiring the Ni and its four sulfur neighbors to lie in the same plane. The bromide ions are essentially in axial positions with long NiBr distances of 3.599±0.004A. The two crsytallographically independent NiS distances are 2.216 and 2.222 both ±0.009A, while the SNiS angle is 87.3±0.4°. From the NiSC angles of 112(1)° Av. it is clear that the sulfur atom uses an sp 2 lone pair of electrons to form the metal-sulfur sigma bond. The geometry of the complex is such that the Ni, Br and thioacetamide groups related by a center of symmetry are almost coplanar, i.e., when the molecule Ni(SCNH 2CH 3) 4Br 2 is viewed down the NiBr axis. all atoms lie in one of two planes related by a 90° rotation about this axis. This orientation arises from a combination of hydrogen bonding and electronic effects.

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