Supramolecular complex Ni[H_2NC(CH_2OH)_3]_2·(H_2O)_2·(Pic)_2 was prepared by reaction of niacinamice and nickel picrate in aqueous ethanol solution and characterized by elemental analysis as well as IR spectroscopy. The crystal structure was determined by single crystal diffraction analysis: triclinic, space group P1-bar, a = 0.6912(1) nm, b = 0.8190(1) nm, c = 1.3595(2) nm, α = 79.59(1)°, β=83.69(1)°, γ = 83.77°, V = 0.74925(18) nm~3, Z = 2, F(000) = 410. Every [Ni (C_6H_6N_2O)_2(H_2O)_4] (Pic)_2 unit forms nine hydrogen bonds (of two types: O-H…O and N-h…O) leading to a three-dimensional network. Applying Gaussian 98 software package, using STO-3G basis set, the population resularities of the atomic net charges have been discussed. Some results obtained may be useful as theoretical reference for synthesis of the transition metal complexes, molecular assembly analysis and study of the active site in enzymes and proteins, etc.

Key words: NICKEL COMPLEX, CRYSTAL STRUCTURE, HYDROGEN BONDS, AB INITIO CALCULATION, METHANE P, TRINITROPHENOL P