[(1,2,5,6-η)-Cyclo-octa-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-yl-idene)(tri-phenyl-phos-phane)iridium(I) tetra-fluorido-borate di-chloro-methane 0.8-solvate

Abstract

A new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetra-fluorido-borate counter-anion, [Ir(C₈H₁₂)(C₁₈H₁₅P)(C₆H₁₁N₃)]BF₄·0.8CH₂Cl₂, has been synthesized and structurally characterized. The central Ir^I 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.

Keywords: N-heterocyclic carbenes; crystal structure; iridium.

Figure 1

The mol­ecular entities in the crystal structure of the title compound 2. Displacement ellipsoids are drawn at the 50% probability level.

Figure 2

Crystal packing of the title compound 2 shown along the a axis. Non-classical hydrogen-bonding inter­actions are shown as dotted green lines. C—H⋯π(ring) inter­actions are shown as dashed orange lines between hydrogen atoms and phenyl ring centroids.

Figure 3

View of the title compound 2 showing perpendicular ring orientations arising from C—H⋯π(ring) inter­actions (shown as dashed orange lines). [Symmetry code: (i) −x + 1, −y + 1, −z + 2.]

Figure 4

Reaction scheme for the synthesis of the title compound 2.