A new iodiplumbate polymer [（ipq）2（pea）（Pb3I9）-DMF]n 1 （ipq = N-（isopentyl）- quinolinium, pea = protonated ethylamine） was synthesized by self-assembly reaction of ipq·I, PbI2 with ethylamine and structurally characterized. 1 crystallizes in the triclinic system, space group P1 with α= 1.0731（4）, b = 1.2560（4）, c = 2.0785（7） nm, α = 96.378（5）, β= 91.132（2）, γ= 100.303（5）°, V= 2.7369（16） nm^3, Z= 2, Dc = 2.770 g/cm^3,μ = 14.307 mm^-1, F（000） = 2014, R = 0.0588 and wR = 0.1345. 1 features its hybrid structure concertedly templated by two kinds of organic cations, which exhibits interesting semiconductor property. In 1, the [Pb2I6]^2 n infinite chains shape the sketch of the title compound constructed from face-sharing of ideal and distorted PbI6 octahedra. Based on the crystal structure data, quantum chemistry calculation with DFT was used to reveal the electronic structure of 1.
A new 3-D hybrid framework {[（dafone）PbI2]（dafone）2}n 1 （dafone = 4,5-diazafluoren-9-one） has been prepared and structurally determined. 1 crystallizes in the monoclinic system, space group C2/c with a = 24.109（8）, b = 16.596（8）, c = 7.983（3）A, β = 91.590（15）°, V = 3193（2）A^3, Z = 4, C33H18I2N6O3Pb, Mr = 1007.53, Dc = 2.096 g/cm^3, F（000） = 1880, μ（MoKα） = 7.262 mm^-1, the final R = 0.0352 and wR = 0.0951 for 3198 observed reflections with I 〉 2σ（I）. In the [（dafone）PbI2]n chain, the Pb center adopts a distorted octahedral coordination geometry and shares an edge to give a one-dimensional polymer. The 3-D arrangement of 1 constructs from H-bonds among dafone molecules and π-π stacking interactions among dissociative dafone molecules. These weak interactions contribute to the stability of the title compound. DFT calculation was carried out to reveal its electronic structure.
A new iodiplumbate polymer [（AOD）（Pb216）]n 1 （AOD = O-protonated 4-azonia-7- oxaspiro（4,5） decane quaternary ammonium） was synthesized by self-assembly reaction of AOD-I, Pb（NO3）2 and NaI, and structurally determined. Compound 1 crystallizes in the hexagonal system, space group P3, with a = 18.2704（8）, c = 8.1663（6） A, V= 2360.8（2） A3, Z = 3, De = 2.783 g/cm^3, F（000） = 1686, C8H17I6NOPb2, Mr = 1319.03, μ（MoKa） = 16.562 mm^-1, the final R = 0.0535 and wR = 0.1793 for 4943 observed reflections with I 〉 2σ（I）. In compound 1, three independent （PbEI6）^2-n infinite chains in each unit cell shape the sketch of compound 1 under the template of AOD-H^2＋ cation. Each （PbaI6）^2-n chain generates from the face-sharing of distorted PbI6 octahedra. （PbEI6）^2-n polyanions interact with AOD-H^2＋ cations by electrostatic interaction in the crystal to feature a so-called hybrid structure. Compound 1 was further characterized with IR, elemental analysis, fluorescence spectrum and thermal analysis. Based on the crystal structure data, DFT calculation was carried out to reveal the electronic structure of compound 1.
