(5-Methylpyrazine-2-carboxylato-κ2 N 1,O)bis[2-(4-methylpyridin-2-yl-κN)-3,5-bis(trifluoromethyl)phenyl-κC 1]iridium(III) chloroform hemisolvate

In the title complex, [Ir(C14H8F6N)2(C6H5N2O2)]·0.5CHCl3, the IrIII atom adopts a distorted octahedral geometry, being coordinated by three N atoms (arranged meridionally), two C atoms and one O atom of three bidentate ligands. The complex molecules pack with no specific intermolecular interactions between them. The SQUEEZE procedure in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155] was used to model a disordered chloroform solvent molecule; the calculated unit-cell data allow for the presence of half of this molecule in the asymmetric unit.

In the title complex, [Ir(C 14 H 8 F 6 N) 2 (C 6 H 5 N 2 O 2 )]Á0.5CHCl 3 , the Ir III atom adopts a distorted octahedral geometry, being coordinated by three N atoms (arranged meridionally), two C atoms and one O atom of three bidentate ligands. The complex molecules pack with no specific intermolecular interactions between them. The SQUEEZE procedure in PLATON [Spek (2009). Acta Cryst. D65, 148-155] was used to model a disordered chloroform solvent molecule; the calculated unit-cell data allow for the presence of half of this molecule in the asymmetric unit.
Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: TK5282).

Refinement
All H atoms were positioned geometrically and refined using a riding model, with C-H = 0.93-0.96 Å, and with U iso (H) = 1.2U eq (C) for aromatic and 1.5U eq (C) for methyl H atoms. There is a disordered chloroform solvent molecule which was difficult to model. Therefore, the SQUEEZE command of PLATON (Spek 2009) was used to model the electron density in the void regions. There is one cavity of 165 Å 3 per unit cell. This cavity contains approximately 58 electrons which were assigned to one solvent chloroform (CHCl 3 ) molecule. With Z = 2, the Ir complex has a 0.5 solvent chloroform equivalent. The reported molecular formula and derived unit cell characteristics take into account the presence of the solvent molecule. The maximum and minimum residual electron density peaks of 1.21 and -0.90 eÅ -3 , respectively, were located at 1.16 and 0.84 Å from the F39 and Ir1 atoms, respectively.

Results and discussion
Phosphorescent cyclometalated iridium(III) complexes have attracted significant attention with respect to their enormous potential in a range of photonic applications (Chen et al., 2010). For example, these iridium(III) complexes can be used as light emitting phosphors in an emitting layer in organic light-emitting diodes (OLEDs) since the emission wavelength of the iridium(III) complexes are tunable from red to blue by changing the electronic nature of the coordinated ligands supplementary materials sup-2 Acta Cryst. (2014). E70, m34 (Chang et al., 2013;Park et al., 2013;Seo et al., 2010). In this study, we prepared a green emitting Ir(dCF 3 pmpy) 2 (mprz) complex where dCF 3 pmpy is 2-(2,4-bis(triflouromethyl)phenyl)-4-methylpyridine and mprz is 5-methylpyrazine-2-carboxylic acid and studied its single-crystal X-ray structure. The title compound showed an emission at 517 nm in a dichloromethane solution. The HOMO and LUMO energy levels were obtained -6.04 eV and -3.42 eV from the electrochemical properties, respectively.
In (I), Fig. 1, the Ir III atom is coordinated by three N atoms, two C atoms, and one O atom of three bidentate ligands in a distorted octahedral geometry. The angles around Ir atoms are in the range of 77.10 (8) -99.81 (10)°. The Ir-C bond distances of 1.993 (3) -1.999 (3) Å are shorter than the Ir-N distances of 2.028 (2) -2.035 (2) Å due to the stronger trans influence of the benzene ring compared to the pyridine ring ( Table 1). The dihedral angle between the benzene and pyridine rings in the bidentate dCF3pmpy ligands are 16.97 (14) -16.98 (9)°.      (5)