A novel compound [Cu(C₅H₅FeC₅H₄SO₂C₉H₈N₂)₂Cl₂] was synthesized by the reaction of a novel ligand 1,4-bis(1-ferrocenesulfonyl-2-benzimidazolyl) butane with CuCl₂. Its structure was characterized by X-ray diffraction analysis, which belongs to monoclinic system with space group C2/c and cell parameters of a＝2.2221(2) nm, b＝1.7621(2) nm, c＝0.9596(8) nm, β＝101.81(3)°, V＝3.678(5) nm³, D_c＝1.663 g/cm³, μ＝1.658 mm^－1, F(000)＝1876, Z＝4, R₁＝0.0935, wR₂＝0.1802. Copper(II) was coordinated to the ligand to form distorted tetrahedral configuration. Crystal packing of the title compound along c-axis was presented for a number of linked traditional chinese lucky pattern "囍" character structure. The theoretical investigation of the title compound as a structure unit was fully optimized by B3LYP/6-31＋g(d) method in Gaussian 03 package, and the distribution of atomic charges and the energy and composition of frontier molecular orbits were also analyzed, which provided a good testimony for the coordination condition in the crystal structure. The antimicrobial activities of the title compound against Escherichia coli and Staphyloccocus aureus were determined by spread plate method. The preliminary results showed that it had nice inhibition effect on the growth of Escherichia coli and Staphyloccocus aureus.

Key words: ferrocenesulfonyl benzimidazole, copper(II) complex, crystal structure, theoretical calculation, antibacterial activity