Abstract: The crystal and molecular structures of molybdenum complex, Mo [o- NHCOCH₃-m-NO₂C₆H₃COOH]₂O₂Cl₂·PhCl are reported. The crystal belongs to space group Cc of monoclinic system with unit cell parameters:α=11.214 (3) Å.b=19.544(4) Å . c=14.091(6)Å .β=94.06(3)°,V=3080.3 ų and Z=4. The structure was refined to R=0. 061.The coordination number for the Mo atom Is six. The coordination polyhedron formed by four Oatoms and two Cl atoms around the Mo atom is a distorted octahedron. Four Oatoms and one Mo atom construct a plane. Two benzyl planes in coordinate groups and the benzyl plane of solvent are almost parallel. The quantum-chemical calculations were carried out. There are hydrogen bonds in the Complex. The EHMO calculations and the existence of hydrogen bonds prove that the Oatoms are stronger coordinated atoms in the carbonyls than in the carboxyls.

Key words: Molybdenum complex, Synthesis, Structure, Coordination