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4277358 
Journal Article 
Synthesis, Crystal Structure and Theoretical Calculations of a Zinc(II) Coordination Polymer Assembled by Pyrazine-2,3-dicarboxylic Acid and Bis(imidazol) Ligands 
Jiang Da-Yu; Sui Wei; Li Xiu-Mei; Liu Bo; Wang Qing-Wei; Pan Ya-Ru 
2016 
Yes 
Chinese Journal of Structural Chemistry
ISSN: 0254-5861 
35 
4 
505-513 
WOS:000375825600001 
A new metal-organic coordination polymer [Zn(pzdc)(mbix)](n)center dot nH(2)O (H(2)pzdc = pyrazine-2,3- dicarboxylic acid, mbix = 1,3-bis(imidazol-1-ylmethyl)-benzene) 1 has been hydro thermally synthesized and structurally characterized by elemental analysis, IR, TG, fluorescence spectrum and single-crystal X-ray diffraction. Yellow crystals crystallize in monoclinic system, space group P2(1)/n with a = 8.5519(6), b = 14.8764(10), c = 16.4108(11) angstrom, beta = 103.4520(10)degrees, V = 2030.5(2) angstrom(3), C20H18N6O5Zn, M-r = 487.77, D-c = 1.596 g/cm(3), F(000) = 1000, Z = 4, mu(MoK alpha) = 1.257 mm(-1), the final R = 0.0260 and wR = 0.0706 for 3445 observed reflections (I > 2 sigma(I)). The structure of 1 exhibits a one-dimensional chain-like structure. In addition, natural bond orbital (NBO) analysis was performed by the PBEO/LANL2DZ method in Gaussian 03 Program. The calculation results show obvious covalent interaction between the coordinated atoms and Zn(II) ion. 
Zn(II) complex; pyrazine-2,3-dicarboxylic acid; crystal structure; natural bond orbital