(Acetonitrile-κN)chloridobis[2-(pyridin-2-yl)phenyl-κ²C¹,N]iridium(III)

Abstract

The IrIII atom of the title compound, [Ir(C11H8N)2Cl(CH3CN)], displays a distorted octa­hedral coordination. The pyridyl groups are in trans positions [N—Ir—N = 173.07 (10)°], while the phenyl groups are trans with respect to the acetonitrile and chloride groups [C—Ir—N = 178.13 (11) and C—Ir—Cl = 176.22 (9)°]. The pyridyl­phenyl groups only show a small deviation from planarity, with the dihedral angle between the planes of the two six-membered rings in each pyridyl­phenyl group being 5.6 (2) and 5.8 (1)°. The crystal packing shows inter­molecular C—H⋯Cl, C—H⋯π(acetonitrile) and C—H⋯π(pyridyl­phen­yl) contacts.

Cyclometalated Iridium(III) Complexes Featuring Disubstituted Cyanamides

“…In 3 a – c , the C−NR 2 bonds of the dialkylcyanamide species (1.303(9)−1.342(5) Å) lie between single (e. g., 1.469(10) Å in amines) and double (e. g., 1.279(8) Å in imines) CN bond distances, and are similar to those reported for other dialkylcyanamide complexes . The Ir–N–C fragment deviates from the linearity with the bond angle in the range 166.2(5)–157.2(3)°, while the Ir–N–C fragment in the structurally similar nitrile complexes are almost linear ,, . It is noteworthy that in 3 a – c these deviations from the linearity (180°) vary significantly, from 13.8(5) to 22.8(3)°, for various R in cyanamide ligands.…”

“…This is an expected trend insofar as the ppy nitrogens are situated trans to each other, whereas each NCNR 2 coordinates trans to a ppy carbon exhibiting greater trans ‐influence than the nitrogen. The Ir–NCNR 2 bond distances (2.123(5)–2.153(3) Å, Table ) are same to those in the cyclometalated iridium(III) complexes featuring nitrile ligands ([Ir(ppy) 2 Cl(NCMe)] 2.129(3) Å). The C≡N bond lengths (1.147(4)–1.159(9) Å) are close to the corresponding bond values in the NCNR 2 ligands of other dialkylcyanamide complexes ([Cu(NCNR 2 ) 4 ](BF 4 ) 1.143(3)–1.155(3) Å).…”

Microwave-Accelerated C,N-Cyclometalation as a Route to Chloro-Bridged Iridium(III) Binuclear Precursors of Phosphorescent Materials: Optimization, Synthesis, and Studies of the Iridium(III) Dimer Behavior in Coordinating Solvents

“…Crystallographic details of all of the resolved structures are provided in Table S1. A very similar structure with an identical formula, [Ir­(ppy) 2 Cl­(ACN)], was previously published by Blasberg et al Even though both dimeric complexes are nonsymmetric, their structures are close to C i symmetry, with almost planar central Ir 2 Cl 2 rings. All Ir III ions are six-coordinated, in quite a regular octahedral fashion (cf.…”

Crystal structures of bis[2-(pyridin-2-yl)phenyl-κ2N,C1]rhodium(III) complexes containing an acetonitrile or monodentate thyminate(1−) ligand

“…In the crystal of the acetonitrile complex 1, there are no remarkable intermolecular hydrogen bonds. As similar to the Ir III analog (Blasberg et al, 2011), there are weak C-HÁ Á ÁCl hydrogen bonds (Table 1), which link the complexes into a layer parallel to the bc plane. In addition, C-HÁ Á Á(ppy) [C8-H8Á Á ÁC16 iii : H8Á Á ÁC16 iii = 2.81, C8Á Á ÁC16 iii = 3.620 (3) Å , C8-H8Á Á ÁC16 iii = 144 ; symmetry code: (iii) x + 1 2 , y, Àz + 1 2 ] and C-HÁ Á Á(nitrile) [C14-H14Á Á ÁC23 iv : H14Á Á ÁC23 iv = 2.69, C14Á Á ÁC23 iv = 3.427 (2) Å , C14-H14Á Á ÁC23 iv = 135 ; symmetry code: (iv) Àx, y + 1 2 , Àz + 1 2 ] interactions are observed.…”

“…The acetonitrile complex 1 (Fig. 1) is isostructural with the Ir III analog, [Ir(ppy) 2 Cl(CH 3 CN)] (Blasberg et al, 2011). The mutually trans Rh-N(ppy) bonds are 2.030 (1) and 2.051 (1) Å , and the cis Rh-C(ppy) bonds are almost the same as each other [1.990 (2) and 1.993 (2) Å ].…”