二维网络铜(Ⅱ)配位聚合物[CuBr(bpy)]_n的合成与晶体结构研究

Synthesis,Crystal Structure and Quantum Chemistry of 2D Network Copper(Ⅱ)Coordination Polymer[CuBr(bpy)]_n

溴化铜与4,4′-联吡啶(Bipyridin,bpy)合成二维网状铜配位聚合物[CuBr(bpy)]n,经元素分析、IR和X-射线衍射表征分子结构,该化合物晶体学参数:四方晶系,空间群I41/acd,晶体学数据:a=1.44019(11)nm,b=1.44019(11)nm,c=3.8505(3)nm,α=90°,β=90°,γ=90°,V=7.9865(11)nm3,Z=32,Dc=1.994g/cm3,μ(MoKα)=0.71073cm-1,F(000)=4672,R1=0.0281,wR2=0.0641[对I>2σ(I)的衍射]和R1=0.0522,wR2=0.0746(对所有的衍射)。共收集8980个数据,其中独立衍射点1386个,可观察衍射[I>2σ(I)]点984个用于结构精修。中心铜原子与吡啶氮原子和溴原子进行配合,形成变形四面体构型,每一个结构单元通过共价键相互连接,形成二维网状结构,网络结构间又以氢键相互作用,最终形成三维结构。

A Copper（Ⅱ）coordination polymer[CuBr（bpy）] n has been synthesized and characterized by elemental analyses,IR and X-ray diffraction.Crystal data for this complex：tetragonal system,space group I41/acd,with a=1.440 19（11）nm,b= 1.440 19（11）nm,c = 3.850 5（3）nm,α = 90°,β= 90°,γ = 90°,V = 7.986 5（11）nm3,Z = 32,Dc =1.994g/cm3,（MoKα）=0.710 73cm-1,F（000）=4 672,R1 = 0.028 1,wR2 = 0.064 1[I 2σ（I）observed reflections]and R1 = 0.052 2,wR2 =0.074 6（all reflections）.A total of 8980reflections collected,1386were unique and 984observed[I 2σ（I）]ones were used in the succeeding refinement.The polymer is a 2Dnetwork,and the inter network hydrogen bonding interactions also contribute to the final 3Dstructure.The molecular structure adopts a distorted square geometry around the Cu（Ⅱ）atom.