Single Crystal XRD Structure Determination and Analysis of Bis(2,9-Dimethyl-1,10-Phenanthroline-kappa(2)N,N ')(Sulfato-kappa(2)O,O')Nickel(II), Hydrate (NiNeo(2)SO(4)center dot H(2)O; Neo: 2,9-Dimethyl-1,10-Phenanthroline)

Abstract

The title compound is monomeric with a Ni(II) hexacoordinated center. The coordination sphere is formed with four nitrogens from two neocuproine molecules and two oxygens from a sulfate ion that acts as a bidentate ligand. A water molecule completes the formula with an important role in the stabilization of the structure through the formation of O(W)-H center dot center dot center dot O(S) bridges, in which it acts as a donor and interactions of the type C(ar)-H center dot center dot center dot O(W) and C(Met)-H center dot center dot center dot O(W), where it is an acceptor group (W: water; S: sulfate; ar: arene; Met: methyl). The compound is monoclinic, space group P2(1)/c with a = 14.4829(4) angstrom, b = 14.4563(4) angstrom, c = 12.1559(3) angstrom, beta = 94.407(1)degrees, V = 2,537.55(12) angstrom(3) and Z = 4. The structure was solved by direct methods with a conventional R (on F) = 0.0359 for 4841 reflexions with Fo > 4 sigma(Fo). Three levels of super-structural hierarchy can be identified in the crystal construction: (1) the primary structure corresponding to the molecular skeletons of their building blocks, the isolated complex itself and the water molecule, (2) an 1D supramolecular array that form chains through a non-covalent polymerization via interactions O(W)-H center dot center dot center dot O(S), C(ar)-H center dot center dot center dot O(W), C(ar)-H center dot center dot center dot O(S) and C(Met)-H center dot center dot center dot O(W) and (3) finally the 3D macroscopic conglomerate formed through inter-chains interactions C(ar)-H center dot center dot center dot O(W), C(ar)-H center dot center dot center dot O(S), C(Met)-H center dot center dot center dot ar and offset stacked arene-arene.