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报道了新型配合物(NH4)3[Dy(TTHA)]·5H2O(TTHA=三乙四胺六乙酸)的分子结构和晶体结构。配合物晶体参数为:单斜晶系,P2(1)/c空间群,a=1.0353(3)nm,b=1.2746(4)nm,c=2.3141(7)nm,β=91.005(5)°,V=3.053(15nm3),Z=4,M=795.10,Dc=1.730g·cm-3,μ=2.532mm-1,F(000)=1620。其R和Rw值分别为0.0332和0.0924(对5390个独立的衍射点),R和Rw值分别为0.0460和0 1012(对所有12395个衍射点)。配合物(NH4)3[Dy(TTHA)]·5H2O中的[Dy(TTHA)]3-部分是一个九配位的非标准单帽四方反棱柱体结构。十齿TTHA配体提供四个胺基氮原子和五个羧基氧原子与中心金属Dy(Ⅲ)离子配位。为使[Dy(TTHA)]3-部分在体内具定向功能,结构中未参与配位的自由羧酸基(-CH2COO-)可采用某些生物分子修饰。
The molecular structure and crystal structure of novel complex (NH4) 3 [Dy (TTHA)] 5H2O (TTHA = triethylenetetraaminehexaacetic acid) were reported. The crystal parameters of the complex are as follows: monoclinic, space group of P2 (1) / c, a = 1.0353 (3) nm, b = 1.2746 (4) nm, c = 2.3141 °, V = 3.053 (15 nm3), Z = 4, M = 795.10, Dc = 1.730 g · cm -3, μ = 2.532 mm -1 and F (000) = 1620. The R and Rw values were 0.0332 and 0.0924 for 5390 individual diffraction points with R and Rw values of 0.0460 and 0 1012 for all 12395 diffraction spots. The [Dy (TTHA)] 3-moiety in 3 (Dy (TTHA)] · 5H2O is a noncoincident non-standard single-capped tetragonal antiprism structure. The ten-tooth TTHA ligand provides four amine nitrogen atoms and five carboxyl oxygen atoms to coordinate with the central metal Dy (III) ion. In order to make [Dy (TTHA)] 3-part orientate in vivo, certain biomolecule-modified free carboxylic acid groups (-CH2COO-) that are not involved in the structure can be modified.