Chi Chun-Jing, Peng Yan-Qiang, Zeng Su-Yuan, Sun De-Zhi
College of Chemistry and Chemical Engineering, Liaocheng University, Shandong 252059, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2011 Jul 1;67(Pt 7):m826-7. doi: 10.1107/S1600536811019210. Epub 2011 Jun 4.
The asymmetric unit of the title complex, {[Cd(C(9)H(7)N(3)O(6)S(3))(C(12)H(8)N(2))]·0.42H(2)O}(n), contains a Cd(II) atom, one doubly deprotonated 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetic acid ligand (HTTTA(2-)), a 1,10-phenanthroline (phen) ligand and a fractionally occupied water mol-ecule [site occupancy = 0.421 (15)]. The Cd(II) atom is six-coordinated within a distorted octa-hedral coordination geometry. Six coordination arises from four O atoms derived from three different HTTTA(2-) ligands, and two N atoms of the chelating phen mol-ecule. The incompletely deprotonated triazine ligand adopts a μ(3)-η(1):η(1):η(2) coordination mode, resulting in the formation of chains along the c axis based on Cd(2)O(2) dimeric units. Adjacent chains are stacked through π-π stacking [3.533 (2) Å between phen and triazine rings] and C-H⋯O inter-actions, forming supra-molecular sheets in the ab plane. Intra-and intermolecular O-H⋯O hydrogen bonds are also observed.
标题配合物{[Cd(C₉H₇N₃O₆S₃)(C₁₂H₈N₂)]·0.42H₂O}ₙ的不对称单元包含一个Cd(II)原子、一个双去质子化的2,2',2''-[1,3,5-三嗪-2,4,6-三基三(硫烷二基)]三乙酸配体(HTTTA²⁻)、一个1,10-菲咯啉(phen)配体和一个部分占据的水分子[位点占有率 = 0.421 (15)]。Cd(II)原子在扭曲的八面体配位几何构型中呈六配位。六个配位来自于三个不同的HTTTA²⁻配体的四个O原子以及螯合phen分子的两个N原子。未完全去质子化的三嗪配体采用μ(3)-η(1):η(1):η(2)配位模式，基于Cd₂O₂二聚单元形成沿c轴的链。相邻链通过π-π堆积[phen环和三嗪环之间的距离为3.533 (2) Å]和C-H⋯O相互作用堆叠，在ab平面形成超分子片层。还观察到分子内和分子间的O-H⋯O氢键。
