Na_3〔(Tb_(0.4)La_(0.6))｛C_5H_3N(COO)_2｝_3〕·14H_2O的晶体和分子结构

Crystal and Molecular Structure of Na_3 (Tb_(0.4)La_(0.6)){C_5H_3N(COO)_2}_3 ·14H_2O

用四园衍射仪测定了标题化合物的晶体和分子结构，该配合物属于三斜晶系，空间群Ｐ１，晶胞参数：α＝１．０３９２（３）．ｂ＝１．１０３６（１），ｃ＝１．７３５２（６）ｎｍ，α＝７４．１（２），β＝７７．６（２），γ＝７２．８（２）￣０；Ｖ＝１．８０８５（９）ｎｍ￣３，ｚ＝２，Ｄｃ＝１．７７ｇ／ｃｍ￣３．结构用直接法解出，最后的Ｒ因子为０．０３４．通过占有率的计算，表明本配合物中Ｔｂ（Ⅲ）为０．４，Ｌａ（Ⅲ）为０．６；三个配体的六个羧基氧原子和三个氮原子围饶中心离子形成畸变的三帽三棱柱配位多面体。Ｎａ￣＋均由羧基氧或水分子配位形成Ｎａ—０八面体，这些畸变的八面体，以共点方式连成链状，［（Ｔｂ＿（０．４）Ｌａ＿（０．６））（ｄｉｐｉｃ）＿３］￣（３－）和Ｎａ—Ｏ八面体由氢键连结构成晶体。

he crystal and molecular structure of the title compound has been determined by X-raydiffraction. It is triclinic space group Pl with a=1.0392(3),b=1. 1036(1),c=1. 7352(6) nm,α=7.1(2),β=77.6(2)’γ=72.8(2);ν=1. 8085(9)nm￣3,z=2,Dc=1. 77g/cm￣3.The structure wassolved by direct methods aiid refined to final factors R=0.034.The atomic ratio of Tb_(0.4) and La_(0.6)in the complex was proved by positional occupying calculation. The centre ion Ln(Ⅲ)(Tb_(0.4),La_(0.6))is coordinated in a distorted tricapped trigonal prismatic arrangement by six carboxylate Oatoms and three N atoms. The Na-O distorted octohedral units in the crvstal lattice are linked as achain by the shared vertices. The Ln(dipic)_3 ￣(3-) units aiid Na-O octahedral units are held togeth-er by the hydrogen bonds to form the tridimei1sional structure.