Nimthong Ruthairat, Pakawatchai Chaveng, Phongphayak Nutchanat, Wattanakanjana Yupa
Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Prince of Songkla University, Hat Yai, Songkhla 90112, Thailand.
Acta Crystallogr Sect E Struct Rep Online. 2013 Apr 5;69(Pt 5):m244-5. doi: 10.1107/S1600536813008556. Print 2013 May 1.
In the mononuclear title complex, [CuCl(CH5N3S)(C18H15P)2]·0.48H2O, the Cu(I) ion is in a slightly distorted tetra-hedral coordination geometry formed by two P atoms from two tri-phenyl-phosphane ligands, one S atom from a thio-semicarbazide ligand and one chloride anion. An intra-molecular N-H⋯N hydrogen bond [graph-set motif S(5)] stabilizes the thio-semicarbazide ligand in its anti conformation, and an intra-molecular N-H⋯Cl hydrogen bond between the hydrazine N-H group and the chloride anion influences the arrangement and orientation of the ligands around the metal center. A weak intra-molecular C-H⋯Cl hydrogen bond is also present. In the crystal, complex mol-ecules are connected through N-H⋯Cl hydrogen bonds originating from the amide -NH2 group, and through O-H⋯S and O-H⋯Cl hydrogen bonds involving the solvent water mol-ecule. Both the direct N-H⋯Cl hydrogen bonds as well as the bridging hydrogen bonds mediated by the water mol-ecule connect the complex mol-ecules into zigzag chains that propagate along [010]. The solvent water mol-ecule is partially occupied, with a refined occupancy of 0.479 (7).
在单核标题配合物[CuCl(CH₅N₃S)(C₁₈H₁₅P)₂]·0.48H₂O中，Cu(I)离子处于由两个三苯基膦配体的两个P原子、一个硫代氨基脲配体的一个S原子和一个氯离子形成的略微扭曲的四面体配位几何构型中。分子内的N-H⋯N氢键[图式S(5)]使硫代氨基脲配体处于反式构象，并且肼基N-H基团与氯离子之间的分子内N-H⋯Cl氢键影响配体围绕金属中心的排列和取向。还存在一个弱的分子内C-H⋯Cl氢键。在晶体中，配合物分子通过源自酰胺-NH₂基团的N-H⋯Cl氢键以及涉及溶剂水分子的O-H⋯S和O-H⋯Cl氢键相连。直接的N-H⋯Cl氢键以及由水分子介导的桥连氢键都将配合物分子连接成沿[010]方向延伸的锯齿链。溶剂水分子部分占据，精修占有率为0.479 (7)。
