Crystal and Molecular Structure of two Crystalline Modifications of Bis[1-methyl-3-(2-chloro-6-methylphenyl)triazine 1-oxidato]nickel(II), NiBPT-a Bis Chelate with a Five-Membered Ni-N-O Ring

Abstract

The title compound is obtained in two different crystalline modifications. The green elongated parallelepiped crystals obtained from acetone solutions belong to the monoclinic space group P21/a with Z = 4, a = 14.306 (3) Å, b = 7.858 (1) Å, c = 18.605 (3) Å, β = 103.72 (3)°, dcalcd= 1.489 g/cm3, and dmeasd= 1.50 g/cm3. A benzene solvate, NiBPT-C6H6, belonging to the space group P1 is obtained from benzene solutions and has Z = 1, a = 7.9637 (9) Å,b = 9.246 (2) Å, c = 9.999 (2) Å, α = 63.93 (1)°, β = 77.44 (1)°, γ = 68.57 (1)°, dcalcd= 1.442 g/cm3, and dmeasd= 1.42 g/cm3. The structures of both crystals were determined by using three-dimensional diffractometer data. In the case of NiBPT, full-matrix least-squares refinement using 2731 reflections having I > 2σ(I) led to a conventional R value of 0.071. For NiBPT-C6H6the refinement using 1523 reflections having I > 3σ(I) converged to an R value of 0.032. The coordination in the NiN202moiety is strictly planar in both modifications with Ni-0 and Ni-N distances of 1.849 (4) and 1.846 (6) Å, respectively, and a N-Ni-O angle of 83.4 (2)°. (The values are averaged over the two structure determinations. The root-mean-square value of the esd's in individual measurements is given in parentheses.) The benzene molecule in the solvated crystal is situated too far from the nickel atom to have any appreciable interaction with it. The analogous cobalt complex, CoBPT, is shown to be isomorphous with NiBPT. © 1979, American Chemical Society. All rights reserved.