A 3-D Hybrid Framework {[（dafone）PbI2]（dafone）2}n Constructed from Weak Interactions by Introducing Aromatic H-bond Acceptors： Synthesis and Theoretical Study

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 3-D Hybrid Framework {[(dafone)PbI_2](dafone)_2}_n Constructed from Weak Interactions by Introducing Aromatic H-bond Acceptors:Synthesis and Theoretical Study

A new 3-D hybrid framework {[(dafone)PbI_2](dafone)_2}_n 1 (dafone = 4,5-dia-zafluoren-9-one) has been prepared and structurally determined. 1 crystallizes in the monoclinic system, space group C2/c with α = 24.109(8), b = 16.596(8), c = 7.983(3) A, β = 91.590(15)°, V= 3193(2) A~3, Z= 4, C_(33)H_(18)I_2N_6O_3Pb, 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 1 > 20(I). In the [(dafone)PbI_2]_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.