Preparation, crystal structure and quantum chemical investigation of cobaltous tetraquodi (4-methyl-6-hydroxypyrimidine) nitrate

Supramolecular complex [Co(C5H6N2O)(2)(H2O)(4)](NO3)(2) was prepared by the reaction of C5H6N2O (4 - methyl - 6 - hydroxypyrimidine) and cobalt nitrat e in ethanol solution, and characterized by elemental analysis and IR spect roscopy. The crystal structure was determined by single crystal diffraction analysis: monoclinic, space group C2/m, a = 1.9853(4)nm, b = 0.7601(15)nm, c = 0.6539(13)nm, beta = 100.932(3)degrees, Z = 2, R = 0.053. Every [Co(C5 H6N2O)(2)(H2O)(4)](NO3)(2) unit forms eight hydrogen bonds (of two types: O - H ... O and O-H ... N) bridging with four [Co(C5H6N2O)(2)(H2O)(4)] (NO3) (2) units leading to the two - dimensional network structure. The result of semiempirical calculation method using PM3 basis set is consistent with th e crystal structure. Because the two nitrogen atoms of C5H6N2O have differe nt neat charge, their coordination abilitiy is different. Only one nitrogen atom can coordinate dth cobalt. The ligand often coordinates with metals a s monodentate. It is difficult to form coordination polymers.