New complex of Ni(II) with p-[N,N-bis(2-chloroethyl)]aminobenzaldehyde thiosemicarbazone (CEABTSC) have been synthesized and characterized by elemental analysis, IR, electronic, and 1 H NMR spectroscopy. The crystal structure of the free ligand has been determined by single-crystal X-ray diffraction technique. The compound crystallizes in the Triclinic crystal system with space group P-1, Z D 2, Calculated density D 1.392 mg/m 3 , V D 761.64 (18) A 3 with unit cell parameters a D 8.2847(11) A , a D 99.074 , b D 8.7432(12) A , b D 94.035(7) , c D 11.2423(15) A , g D 107.337 (6) ; final R 1 and wR 2 are 0.0796 and 0.3021, respectively. The crystal structure reveals that the compound exists in the thione form and C12 and C11 are at E configuration to each other with respect to N2-N3 bond. The packing of the molecules in the crystal lattice is stabilized by intramolecular N(3)-H(3). . .S(1) and N(4)-H(4D). . . S(1) hydrogen bonds resulting in the formation of edge fused R 2 2 (8) ring motif. In the complex, thiosemicarbazone ligand is coordinated to nickel through (1:2 complex) SNNS mode. The complex has been tested for their antibacterial activity against various pathogenic bacteria.
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