摘要
报道Na[Sb（cdta）]·3H2O（cdta=1，2-环二胺四乙酸）的晶体结构并着重讨论了Sb（Ⅲ）原子的畸变五角双锥配住多面作的描述问题。根据分子力学计算，孤对电子不同取向引起的能量变化与一般氢键键能大小在同一数量级。基于缺位配位多面体的结构参数，对Sb-cdta，－edta和-Pdta等螯合物系列的螯合强度与抗肿瘤活性的关联进行了讨论指出Sb—N平均键长＞2．32与N…NJ距离＞2．88可作为这类Sb（Ⅲ）螯合物呈现抗肿瘤活性的直接判据。晶体数据：C14H24N2NaO11Sb，Mr=541，09，单斜晶系，空间群个可观测衍射用于最小二乘修正，最终偏离因子R=0．051。
This paper presents the crystal structure of Na[Sb(cdta))·3H2O, and focuses on the de-scription of the distorted Ψ-pentagonal bipyramid coordination polyhedron of the central Sb,(Ⅲ)atom. Molecular mechanics calculations manifest that the energy change caused by the differentlocation of the lone pair in the coordination is in the same order of magnitude with that of com-mon hydrogen bonds. Correlation between the chelation strength and antitumor activity of Sb(Ⅲ)-cdta, -edta and -pdta complexes is also discussed based on the structural parameters of theΨ-coordination polyhedron. And we conclude that only the complexes with mean Sb-N length>2. 32 and N…N distance>2. 85 promise the considerable antitumor activity.Crystal data: C14H24N2NaO11Sb, Mr= 541.09, monoclinic, space group P21/n, a= 14. 514(1), b=9. 211(1), c=16. 102(2) , β=112. 94(1)°, V= 1982. 4 , Z=4, Do=1. 82(1),D = l. 813 g·cm-3, μ(CuKa) = 12. 07 mm-1, F(000) = 1088, final R= 0. 051 for 3015 reflec-tions.
基金
国家自然科学基金
关键词
锑鳌合物
晶体结构
缺位配位多面体
抗肿瘤活性
antimony(Ⅲ) chelate, aminopolycarboxylic acid, crystal structure, ψ-coordi-nation polybedron, molecular mechanics calculations, antitumor activity
