Synthesis, crystal structure, magnetic study on a two-dimensional polynuclear complex [Ni(μ1,3-SCN)2(μ-mpyo)]n

A two-dimensional polynuclear complex [Ni(μ1,3-SCN)2(μ-mpyo)]n (where mpyo = 4-methylpyridine N-oxide) has been synthesized and its crystal structure determined by X-ray crystallography. In the complex there exist two kinds of bridging ligands, namely, μ1,3-SCN− bridging ligand and μ-mpyo bridging ligand. The two kinds of bridging ligands coordinate to Ni(II) ions in alternate fashion and it led to the formation of a two-dimensional sheet. The density functional calculations have been carried out on the binuclear model complexes to analyze the magnetic coupling mechanisms. The variable temperature (4-300 K) magnetic measurements were performed and the experimental data were fitted by using a binuclear Ni(II) magnetic coupling formula. The magnetic coupling constants from calculations are J = −61.81 cm−1 for μ-mpyo bridging ligand and J = −13.31 cm−1 for μ1,3-SCN− bridging ligand, and the experimental value is J = −36.22 cm−1. In the area of magneto-structure theoretical calculation study this is the first paper that deals with the complexes with mixed bridging ligands.