Single Crystal XRD Structure Determination and Analysis of Bis(2,9-Dimethyl-1,10-Phenanthroline-κ2N,N′)(Sulfato-κ2O,O')Nickel(II), Hydrate (NiNeo2SO4•H2O; Neo: 2,9-Dimethyl-1,10-Phenanthroline)

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.