[Cu(Phen)_3](ClO_4)_2·(Nba)·H_2O的合成和晶体结构

SYNTHESIS AND CRYSTAL STRUCTURE OF COMPOUND [Cu(Phen)_3](ClO_4)_2·(Nba)·H_2O

Cu(C lO4)2.6H2O与邻菲罗啉(Phen)和3-硝基苯甲酸(N ba)在水与乙醇的混合溶液中反应生成了标题化合物[Cu(Phen)3](C lO4)2.(N ba).H2O(1).X-射线单晶衍射分析结果表明,标题化合物1分子式为:C43H31C l2CuN7O13,Mr=988.21,属三斜晶系,P-1空间群,晶胞参数:a=0.937 78(5)nm,b=1.224 92(7)nm,c=1.832 80(10)nm,α=96.063(1),°β=91.311(1),°γ=111.469(1),°V=1.944 0(2)nm3,Z=1,Dc=1.583 M g/m3,μ=0.775 mm-1,F(000)=945,R1=0.071 0,wR2=0.204 2(I>2σ(I)),S=1.056.化合物1由配离子[Cu(Phen)3]2+,2个C lO4-抗阴离子,1个共结晶的3-硝基苯甲酸分子和1个水分子组成.中心铜(Ⅱ)离子采用六配位的八面体几何构型,3个邻菲罗啉分别通过2个N原子与Cu(Ⅱ)螯合形成3个稳定的五圆环.化合物1通过分子间氢键作用形成二维的超分子结构.

The title compound [Cu（Phen）3]（ClO4）2 · （Nba）·H2O（1） was synthesized through reaction of 1,10-phenanthroline, 3-nitrobenzoic acid with Cu （ClO4）2·6H2O in the mixture solution of water and ethanol ,which was characterized by elemental analysis and the X-ray single crystal diffractometer analysis. The compound is triclinic,space group P-1,a=0.937 78（5）nm,b=1.224 92（7）nm,c=1.832 80（10）nm,a=96.063（1）°,β=91.311（1）°,γ=111.469（1）°,V=1.944 0（2）nm^3,Z=1,Dc=1.583 Mg/m^3,μ=0.775 mm^-1,F（000）=945,R1=0.071 0,wR2=0.204 2（I〉2σ（I））,S=1.056. Compound 1 consists of one [Cu（Phen）3]^2＋ cation,two ClO4^- anions,one co-crystallized H2O and one free 3- nitrobenzoic acid. The central metal ion Cu （ Ⅱ ） is surrounded by six N atoms from three Phen ligands ,in a slightly distorted octahedral geometry. In this compound,two-dimensional supramolecular network is formed through intermolecular hydrogen bonding interactions.