Park Ki-Min, Kang Youngjin
Research Institute of Natural Science, Gyeongsang National University, Jinju, 660-701, South Korea.
Division of Science Education and Department of Chemistry, Kangwon National, University, Chuncheon 220-701, South Korea.
Acta Crystallogr Sect E Struct Rep Online. 2014 Oct 29;70(Pt 11):427-9. doi: 10.1107/S1600536814022934. eCollection 2014 Nov 1.
The title mol-ecule, [Ir(C14H14FN2O)2(C5H7O2)], is located on a twofold rotation axis, which passes through the Ir(III) atom and the central C atom of the pentane-2,4-dionate anion. The Ir(III) atom adopts a distorted octa-hedral coordination geometry, being C,N-chelated by two 2-tert-but-oxy-6-fluoro-3-(pyridin-2-yl)pyridin-4-yl ligands and O,O'-chelated by the pentane-2,4-dionato ligand. The bipyridinate ligands, which are perpendicular to each other [dihedral angle between the two least-squares planes = 89.95 (5)°], are arranged in a cis-C,C' and trans-N,N' fashion relative to the central metal cation. Intra-molecular C-H⋯O and C-H⋯N hydrogen bonds and inter-molecular C-H⋯F hydrogen bonds as well as π-π inter-actions between neighbouring pyridine rings [centroid-centroid distance 3.680 (1) Å] contribute to the stabilization of the mol-ecular and crystal structure, respectively.
标题分子[Ir(C₁₄H₁₄FN₂O)₂(C₅H₇O₂)]位于一个二重旋转轴上，该轴穿过Ir(III)原子和戊烷-2,4-二酮阴离子的中心C原子。Ir(III)原子采用扭曲的八面体配位几何构型，被两个2-叔丁氧基-6-氟-3-(吡啶-2-基)吡啶-4-基配体进行C,N螯合，并被戊烷-2,4-二酮配体进行O,O'螯合。相互垂直的联吡啶配体（两个最小二乘平面之间的二面角 = 89.95 (5)°）相对于中心金属阳离子以顺式C,C'和反式N,N'的方式排列。分子内的C-H⋯O和C-H⋯N氢键以及分子间的C-H⋯F氢键，以及相邻吡啶环之间的π-π相互作用（质心-质心距离3.680 (1) Å）分别有助于分子结构和晶体结构的稳定。
