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. 2008 Sep 24;64(Pt 10):m1314. doi: 10.1107/S1600536808029966.
In the title compound, [Re(CF(3)COO)(CH(3)CN)(2)(CO)(3)], the Re atom has a distorted octa-hedral configuration. The two acetonitrile mol-ecules and two of the three carbonyl groups occupy the equatorial plane of the complex, with the third carbonyl ligand and the trifluoroacetato ligand in the axial positions. The three carbonyl ligands are arranged in a fac configuration around the Re atom. The CF(3) segment of the trifluoroacetato ligand shows rotational disorder and the refined site-occupancy factors of the disordered parts are ca 0.5/0.5. The crystal structure is stabilized by C-H⋯O and C-H⋯F hydrogen bonds.
在标题化合物[Re(CF₃COO)(CH₃CN)₂(CO)₃]中，铼（Re）原子具有扭曲的八面体构型。两个乙腈分子和三个羰基中的两个占据配合物的赤道平面，第三个羰基配体和三氟乙酸根配体处于轴向位置。三个羰基配体围绕铼原子呈面式构型排列。三氟乙酸根配体的CF₃片段表现出旋转无序，无序部分的精修占有率因子约为0.5/0.5。晶体结构通过C—H⋯O和C—H⋯F氢键得以稳定。
