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吡啶-2,6-二甲酸与(n-Bu)2SnO反应合成标题化合物,并经元素分析、IR和X-射线衍射表征,该配合物晶体属四方晶系,空间群P42/n,晶胞参数:a=1.77103(6)nm,b=1.77103(6)nm,c=1.11717(7)nm,α=90°,β=90°,γ=90°,V=3.5041(3)nm3,Z=4,Dc=1.577g/cm3,μ(MoKα)=1.479mm-1,F(000)=1680andR1=0.0329,wR2=0.0852[对I>2σ(I)的衍射]和R1=0.0428,wR2=0.0937(对所有的衍射)。共收集12600个数据,其中独立衍射点3431个,可观察衍射[I>2σ(I)]点2723个用于结构精修。中心Sn原子形成七配位变形十面体,分子间通过氧原子的氢键作用形成三维网络结构。利用量子化学G98W软件,在Lanl2dz基组对化合物的稳定性、前沿分子轨道组成及能量进行研究。
Pyridine-2,6-dicarboxylic acid was reacted with (n-Bu) 2SnO and characterized by elemental analysis, IR and X-ray diffraction. The complex crystal belongs to the tetragonal system with space group P42 / n, A = 1.77103 (6) nm, b = 1.77103 (6) nm, c = 1.11717 (7) nm, α = 90 °, β = 90 °, γ = 90 °, V = 3.5041 = 1, F (000) = 1680 and R1 = 0.0329, wR2 = 0.0852 [diffraction for I> 2σ (I)] and R1 = 0.0428, wR2 = 0.0937 (for all diffraction). A total of 12600 data were collected, of which 3431 were independent diffraction spots, and 2723 diffraction points [I> 2σ (I)] were observed for structural refinement. The central Sn atom forms a seven-coordinate deformed decahedron, and the three-dimensional network structure is formed by the hydrogen bonding between oxygen atoms. The quantum chemistry G98W software was used to study the stability of the compound, frontier molecular orbital composition and energy in the Lanl2dz group.