Kia Reza, Fun Hoong-Kun
X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
Acta Crystallogr Sect E Struct Rep Online. 2009 Jan 14;65(Pt 2):m192-3. doi: 10.1107/S1600536809001044.
In the title compound, [ReBr(C(16)H(12)Cl(2)F(2)N(2))(CO)(3)], the Re atom is in a slightly distorted octa-hedral coordination environment with the three carbonyl ligands having a fac configuration. The diimine ligand is equatorial and is bonded to the Re centre in an N,N'-bidentate chelating fashion, with a bite angle of 77.7 (2)°. The dihedral angle between the two benzene rings is 88.7 (6)°. In the crystal structure, there are F⋯O [2.856 (9) Å], Cl⋯C [3.150 (8) Å] and O⋯C [2.984 (10) Å] contacts which are shorter than the sum of the van der Waals radii for these atoms. In addition, symmetry-related mol-ecules are linked via inter-molecular C-H⋯O, C-H⋯Br and the F⋯O inter-actions into one-dimensional chains extending along the a axis. The crystal structure is further stabilized by inter-molecular π-π inter-actions [centroid-centroid distance = 3.571 (5) Å].
在标题化合物[ReBr(C₁₆H₁₂Cl₂F₂N₂)(CO)₃]中，铼（Re）原子处于略微扭曲的八面体配位环境中，三个羰基配体呈面式构型。二亚胺配体位于赤道平面，以N,N'-双齿螯合方式与铼中心相连，咬角为77.7 (2)°。两个苯环之间的二面角为88.7 (6)°。在晶体结构中，存在F⋯O [2.856 (9) Å]、Cl⋯C [3.150 (8) Å]和O⋯C [2.984 (10) Å]接触，这些接触短于这些原子的范德华半径之和。此外，通过分子间C-H⋯O、C-H⋯Br和F⋯O相互作用，对称相关的分子连接成沿a轴延伸的一维链。晶体结构通过分子间π-π相互作用[质心-质心距离 = 3.571 (5) Å]进一步稳定。
