Synthesis, Crystal Structure and Computational Chemistry Research of a Zinc(II) Complex: [Zn(pt)(biim)2]

The title metal-organic coordination complex [Zn(pt)(Biim)2] (pt=phthalic acid, benzene-1,2-dicarboxylate, Biim=2,2'-biimidazole) 1 has been obtained by using hydrothermal synthesis and characterized by single-crystal X-ray diffraction. The complex crystallizes in monoclinic, space group P21/n with a = 8.5466(15) ?, b = 11.760(2) ?, c = 20.829(4) ?, ? = 95.56(2)?, V = 2083.5(6) ?3, Mr =497.78, Dc = 1.587 g/cm3, ?(MoK?) = 1.226 mm?1, F(000) = 1016, Z = 4, the final R = 0.0564 and wR = 0.1851 for 3656 observed reflections (I > 2?(I)). The elemental analysis, IR, TG and the theoretical calculation were also investigated.