[Co(appma)(amp)Cl][ZnCl_4]体系配合物中一面式异构体的晶体结构解析

Crystal structure of a fac-isomer in the [Co(appma)(amp)Cl][ZnCl_4] system

用X射线单晶衍射法测定了[Co(appma)(amp)Cl][ZnCl4](appma=N-(2-氨丙基)-2-吡啶甲胺,amp=2-(氨甲基)吡啶)体系的一面式异构体(f3)的晶体结构,其晶体学参数是:三斜晶系,空间群P1,a=0.82423(7)nm,b=1.71990(8)nm,c=1.36399(1)nm,α=86.6350(10)°,β=81.7140(10)°,γ=67.6230(10)°,V=1.10278(15)nm3,Dc=1.734g.cm-3,Z=2,F000=582,μ(MoKα)=23.20cm-1,R=0.0332,wR=0.0823.配合物异构体中Co3+为六配位,单位晶胞中含4个配合物阳离子,4个[ZnCl4]2-阴离子,配合物阳离子中具有C—H…π结构,其对含吡啶环的[CoN5Cl]2+系配合物的异构体的选择性形成及其稳定性具有重要作用.

The crystal structure of a fac-isomer f3＇＇＇[ZnCl4] in the [Co（appma） （amp） Cl] [ZnCl4] （appma=N-（2-aminopropyl） pyridylmethyl amine; amp = 2-（aminomethyl） pyridine） system was determined by single crystal X-ray diffraction method. The crystal of a fac-isomer f3＇＇＇[ZnCl4] belongs to triclinic system with space group P1^-, a=0. 824 23（7） nm, b=1. 719 90（8） nm, c=1. 363 99（1） nm,α=86. 635 0（10）°, β=81.7140（10）°, γ=67.6230（10）°, V=1. 102 78（15） nm^3, Dc=1.734 g·cm^-3 Z= 2,F000 = 582, μ（Mo Kα）=23.20 cm^-1, R=0. 033 2, wR=0. 082 3. The cobalt （ Ⅲ ） of the fac-isomer f3＇＇＇ [ZnCl4] is racemoids. There are four complex cations which are enantiomers with a ratio of 1 ： 1 in a unit cell. The results show that C-H…π interaction exists in the title isomer. It shows that stability and isomeric preference of isomers are related to the C- H…π interaction in the isomer.