Smith Troy E, Astashkin Andrei V, Albert Daniel R, Rajaseelan Edward
Department of Chemistry and Biochemistry, The University of Arizona, Tuscon, AZ, 85716, USA.
Department of Chemistry, Millersville University, Millersville, PA 17551, USA.
IUCrdata. 2023 Jan 31;8(Pt 1):x230064. doi: 10.1107/S2414314623000640. eCollection 2023 Jan.
A new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetra-fluorido-borate counter-anion, [Ir(CH)(CHP)(CHN)]BF·0.8CHCl, has been synthesized and structurally characterized. The central Ir atom of the cationic complex has a distorted square-planar coordination environment, formed by a bidentate cyclo-octa-1,5-diene (COD) ligand, an N-heterocyclic carbene, and a tri-phenyl-phosphane ligand. The crystal structure comprises C-H⋯π(ring) inter-actions that orient the phenyl rings; non-classical hydrogen-bonding inter-actions between the cationic complex and the tetra-fluorido-borate anion are also present. The complex crystallizes in a triclinic unit cell with two structural units and an incorporation of di-chloro-methane solvate mol-ecules with an occupancy of 0.8.
一种新型的基于三唑的N-杂环卡宾铱（I）阳离子配合物，其抗衡阴离子为四氟硼酸根，即[Ir(CH)(CHP)(CHN)]BF·0.8CHCl，已被合成并进行了结构表征。该阳离子配合物的中心Ir原子具有扭曲的平面正方形配位环境，由双齿环辛-1,5-二烯（COD）配体、一个N-杂环卡宾和一个三苯基膦配体形成。晶体结构包含使苯环定向的C-H⋯π(环)相互作用；阳离子配合物与四氟硼酸根阴离子之间也存在非经典氢键相互作用。该配合物在三斜晶胞中结晶，有两个结构单元，并包含占有率为0.8的二氯甲烷溶剂化分子。
