Elmali A, Kavlakoglu E, Elerman Y, Svoboda I
Department of Engineering Physics, Faculty of Sciences, University of Ankara, 06100 Besevler, Ankara, Turkey.
Acta Crystallogr C. 2000 Sep;56 (Pt 9):1097-9. doi: 10.1107/s0108270100008714.
The title compound, aquachloro4,4'-dibromo-2, 2'-[o-phenylenebis(nitrilomethylidyne)]diphenolato-O,N,N', O'iron(III)-chloro4,4'-dibromo-2, 2'-[o-phenylenebis(nitrilomethyli-dyne)]diphenolato-O,N,N', O'iron(III)-dimethylformamide (1/1/1), [FeCl(C(20)H(12)Br(2)N(2)O(2))][FeCl(C(20)H(12)Br(2)N(2)O(2))(H(2)O)] .C(3)H(7)NO, contains one independent five-coordinate [FeCl(C(20)H(12)Br(2)N(2)O(2))] monomer, one six-coordinate [FeCl(C(20)H(12)Br(2)N(2)O(2))(H(2)O)] monomer and a non-coordinating dimethylformamide solvent molecule in the asymmetric unit. In the five-coordinate monomer, the Fe atom shows distorted square-pyramidal geometry, with the N and O atoms of the ligand at the base and the Cl atom at the apex of the pyramid. In the six-coordinate monomer, the Fe atom is in a distorted octahedral geometry and coordinated by the donor atoms of the tetrafunctional ligand in the horizontal plane, and the coordination sphere is completed by the O atom of the water molecule and the Cl atom at the axial positions. The title compound contains intermolecular O-H.O hydrogen bonds. Apart from these hydrogen bonds, there are also intermolecular C-H.Cl and C-H.O contacts.
标题化合物,水合氯4,4'-二溴-2,2'-[邻亚苯基双(亚氨基次甲基)]二苯酚根合-O,N,N',O'铁(III)-氯4,4'-二溴-2,2'-[邻亚苯基双(亚氨基次甲基)]二苯酚根合-O,N,N',O'铁(III)-二甲基甲酰胺(1/1/1),[FeCl(C₂₀H₁₂Br₂N₂O₂)][FeCl(C₂₀H₁₂Br₂N₂O₂)(H₂O)].C₃H₇NO,在不对称单元中包含一个独立的五配位[FeCl(C₂₀H₁₂Br₂N₂O₂)]单体、一个六配位[FeCl(C₂₀H₁₂Br₂N₂O₂)(H₂O)]单体和一个非配位的二甲基甲酰胺溶剂分子。在五配位单体中,Fe原子呈现出扭曲的四方锥几何构型,配体的N和O原子位于底面,Cl原子位于锥顶。在六配位单体中,Fe原子处于扭曲的八面体几何构型,在水平面上由四官能配体的供体原子配位,配位球由水分子的O原子和轴向位置的Cl原子完成。标题化合物包含分子间O-H…O氢键。除了这些氢键外,还存在分子间C-H…Cl和C-H…O接触。