Lerch Timothy G, Gau Michael, Albert Daniel R, Rajaseelan Edward
Department of Chemistry Millersville University,Millersville PA 17551 USA.
Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, USA.
IUCrdata. 2024 Jun 7;9(Pt 6):x240501. doi: 10.1107/S2414314624005017. eCollection 2024 Jun.
The title compound, [Ir(CH)(CHN)(CHP)]BF, a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetra-fluorido-borate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group . The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η + η) cyclo-octa-1,5-diene (COD) ligand, an N-heterocyclic carbene and a tri-phenyl-phosphane ligand with the NHC carbon atom and P atom being . In the extended structure, non-classical C-H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio.
标题化合物[Ir(CH)(CHN)(CHP)]BF,是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,在空间群的不对称单元中结晶,含有两个阳离子和两个阴离子。阳离子的铱中心具有扭曲的平面正方形构象,由双齿(η + η)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,其中NHC碳原子和P原子处于特定位置。在扩展结构中,非经典的C-H⋯F氢键(其中一个明显较短,H⋯F = 2.21 Å)将阳离子和阴离子连接起来。其中一个COD配体的碳原子在相邻位点上无序排列,比例为0.62:0.38。