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A new complex[Co(NIPH)(mbix)]_n(1,H_2NIPH = 5-nitroisophthalic acid,mbix =l,3-bis(imidazol-l-ylmethyl)benzene) has been hydrothermally synthesized and structurally characterized by elemental analysis,IR spectrum,UV spectrum,TG and single-crystal X-ray diffraction.Pink crystals crystallize in the triclinic system,space group P1 with a = 8.3797(8),b= 10.2522(10),c= 13.4244(13) A,α=94.820(2),β=108.105(2),γ=104.816(2)°,V=1042.84(17) A~3,C_(22)H_(17)CoN_5O_6,M_r = 506.34,D_c = 1.613 g/cm~3,F(000) = 518,Z = 2,μ(MoKα) =0.876 mm~(-1),the final R = 0.0505 and wR = 0.1254 for 3267 observed reflections(I>2σ(I)).The structure of 1 exhibits a two-dimensional network structure and is extended into a three-dimensional supramolecule through hydrogen bonds and n-n interactions.In addition,Natural Bond Orbital(NBO) analysis was performed by using the PBE0/LANL2 DZ method built in Gaussian 09 Program.The calculation results showed obvious covalent interactions between the coordinated atoms and Co(Ⅱ) ion.
A new complex [Co (NIPH) (mbix)] _ n (1, H_2NIPH = 5-nitroisophthalic acid, mbix = l, 3-bis (imidazol- l- ylmethyl) benzene) has been hydrothermally synthesized and structurally characterized by elemental analysis IR spectrum, UV spectrum, TG and single-crystal X-ray diffraction. Pink crystals crystallize in the triclinic system, space group P1 with a = 8.3797 (8), b = 10.2522 (10), c = 13.4244 A, α = 94.820 (2), β = 108.105 (2), γ = 104.816 (2) °, V = 1042.84 (17) A~3, C 22 H 17 CoN_5O_6, M_r = 506.34, D_c = 1.613 g / cm ~ 3, F (000) = 518, Z = 2, μ (MoKα) = 0.876 mm -1, final R = 0.0505 and wR = 0.1254 for 3267 observed reflections (I> 2σ (I) Natural Bond Orbital (NBO) analysis was performed by using the PBE0 / LANL2 DZ method built in Gaussian 09 Program. The calculation results showed obvious covalent interactions between the coordinated atoms and Co ( Ⅱ) ion.