STRUCTURE OF 5-COORDINATE NICKEL(2) MACROCYCLIC COMPLEX - BROMO(2,12-DIMETHYL-3,7,11,17-TETRAAZABICYCLO[11.3.1]HEPTADECA-1(17),2,11,13,15-PENTAENE)NICKEL(2) BROMIDE 8ONOHYDRATE

The structure of bromo(2,12-dimethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),2,11,13,15-pentaene)nickel(II) bromide monohydrate, Ni(C15H22N4)Br2 • H2O, has been determined by three-dimensional X-ray analysis. The diffractmeter data were refined by full-matrix least-squares procedures to a conventional R factor of 0.09. The unit cell dimensions are a = 6.64 Å, b = 10.83 Å, c = 13.38 Å, a = 105.5°, β = 98.6°, -γ = 91.5°, Z = 2, ρc = 1.80 g/cm3, ρo = 1.79 g/cm3, with space group P1. The structure consists of macrocyclic molecules, connected together by N-H⋯Br-Ni linkages, in which the nickel coordination polyhedron can be described as approximately square pyramidal with four nitrogen atoms forming the basal plane and a bromide ion at the apex. The water molecule is held tightly between the coordinated and free bromide ions. © 1968, American Chemical Society. All rights reserved.