One novel adduct based on aminopyridinium and biphenyl-2,4′-dicarboxylate, C5H7N2＋·C14H9O4-, has been synthesized and characterized by X-ray structural study. The compound crystallizes in trigonal, space group ...One novel adduct based on aminopyridinium and biphenyl-2,4′-dicarboxylate, C5H7N2＋·C14H9O4-, has been synthesized and characterized by X-ray structural study. The compound crystallizes in trigonal, space group P32 with a = 9.2886（16）, b = 9.2886（16）, c = 16.746（6） , γ = 120°, V = 1251.2（5） 3, C19H16N2O4, Mr = 336.34, Dc = 1.339 g/cm3, μ（MoKα） = 0.095 mm-1, F（000） = 528, Z = 3, the final R = 0.0438 and wR = 0.1119 for 3097 observed reflections （Ⅰ 〉 2σ（Ⅰ））. Its electronic structure was calculated at the RHF/6-31G（d） level and a detailed analysis of intermolecular interactions was used by Hirshfeld surface and fingerprint plot. Intermolecular N-H…O hydrogen bonds link two components generating R22（8） rings which are linked into three one-dimensional chains in the [100], [010] and [110] directions, and these chains are finally arranged into a three-dimensional framework by hydrogen bonds. Investigation of intermolecular interactions via Hirshfeld surface analysis reveals that the close contacts are mainly associated with the classical hydrogen bonding interactions. The HOMO-LUMO energy gap of the compound indicates a higher kinetic stability.展开更多
An organic-inorganic hybrid based on a-Keggin-typed [BWI2040]5- anionic cluster, [Co（BIIM）3]2H[BWx2040]＇7H20 （BIIM = 2,2＂-biimidazole）, was hydrothermally synthesized and structurally characterized by thermograv...An organic-inorganic hybrid based on a-Keggin-typed [BWI2040]5- anionic cluster, [Co（BIIM）3]2H[BWx2040]＇7H20 （BIIM = 2,2＂-biimidazole）, was hydrothermally synthesized and structurally characterized by thermogravimetric analysis, IR and UV spectra. The title compound crystallizes in monoclinic, space group P21/n with a = 12.3490（10）, b = 33.270（3）, c = 18.9660（16） A, β = 105.9950（10）°, V= 7490.5（11） A3, C36HsoBCo2N24047W12, Mr = 3905.80, Dc = 3.45 l g/cm3, μ（MoKa） = 18.886 rnm-1, F（000） = 6972, Z = 4, S = 1.004, the final R = 0.0404 and wR = 0.0914 for 14683 observed reflections （1 〉 2tr（/））. The compound consists of two isolated [Co（BIIM）3]2＋ cations and one [BW12040]5 anion, in which each Co2＋ ion is coordinated by six N atoms from three BIIM ligands displaying a regular CoN6 octahedron. These components are finally linked together via N-H...O（polyoxometalate and wate） hydrogen bonds into a two-dimensional framework. Full investigation of the intermolecular interactions by Hirshfeld surface and fingerprint plots clearly indicates that there are rare W--Oterminal···πimidazole ring interactions which cooperate with the classical N-H···O hydrogen bonds to stabilize the structural packing.展开更多
基金Supported by the Natural Science Foundation of Henan Province (No. 102300410021)
文摘One novel adduct based on aminopyridinium and biphenyl-2,4′-dicarboxylate, C5H7N2＋·C14H9O4-, has been synthesized and characterized by X-ray structural study. The compound crystallizes in trigonal, space group P32 with a = 9.2886（16）, b = 9.2886（16）, c = 16.746（6） , γ = 120°, V = 1251.2（5） 3, C19H16N2O4, Mr = 336.34, Dc = 1.339 g/cm3, μ（MoKα） = 0.095 mm-1, F（000） = 528, Z = 3, the final R = 0.0438 and wR = 0.1119 for 3097 observed reflections （Ⅰ 〉 2σ（Ⅰ））. Its electronic structure was calculated at the RHF/6-31G（d） level and a detailed analysis of intermolecular interactions was used by Hirshfeld surface and fingerprint plot. Intermolecular N-H…O hydrogen bonds link two components generating R22（8） rings which are linked into three one-dimensional chains in the [100], [010] and [110] directions, and these chains are finally arranged into a three-dimensional framework by hydrogen bonds. Investigation of intermolecular interactions via Hirshfeld surface analysis reveals that the close contacts are mainly associated with the classical hydrogen bonding interactions. The HOMO-LUMO energy gap of the compound indicates a higher kinetic stability.
基金Supported by the Natural Science Foundation of Henan Province(No.102300410021)
文摘An organic-inorganic hybrid based on a-Keggin-typed [BWI2040]5- anionic cluster, [Co（BIIM）3]2H[BWx2040]＇7H20 （BIIM = 2,2＂-biimidazole）, was hydrothermally synthesized and structurally characterized by thermogravimetric analysis, IR and UV spectra. The title compound crystallizes in monoclinic, space group P21/n with a = 12.3490（10）, b = 33.270（3）, c = 18.9660（16） A, β = 105.9950（10）°, V= 7490.5（11） A3, C36HsoBCo2N24047W12, Mr = 3905.80, Dc = 3.45 l g/cm3, μ（MoKa） = 18.886 rnm-1, F（000） = 6972, Z = 4, S = 1.004, the final R = 0.0404 and wR = 0.0914 for 14683 observed reflections （1 〉 2tr（/））. The compound consists of two isolated [Co（BIIM）3]2＋ cations and one [BW12040]5 anion, in which each Co2＋ ion is coordinated by six N atoms from three BIIM ligands displaying a regular CoN6 octahedron. These components are finally linked together via N-H...O（polyoxometalate and wate） hydrogen bonds into a two-dimensional framework. Full investigation of the intermolecular interactions by Hirshfeld surface and fingerprint plots clearly indicates that there are rare W--Oterminal···πimidazole ring interactions which cooperate with the classical N-H···O hydrogen bonds to stabilize the structural packing.
