mer-Bis[2-(1,3-benzothiazol-2-yl)phenyl-κ2 C 1,N][3-phenyl-5-(2-pyridyl)-1,2,4-triazol-1-ido-κ2 N 1,N 5]iridium(III) deuterochloroform 3.5-solvate

In the title compound, [Ir(C13H9N4)(C13H8NS)2]·3.5CDCl3, the coordination at iridium is octahedral, but with narrow ligand bite angles. The bond lengths at iridium show the expected trans influence, with the Ir—N bonds trans to C being appreciably longer than those trans to N. The chelate rings are mutually perpendicular, the interplanar angles between them all lying within 6° of 90°. All ligands are approximately planar; the maximum interplanar angles within ligands are ca 10°. The three ordered deuterochloroform molecules are all involved in C⋯D—A contacts that can be interpreted as hydrogen bonds of various types. The fourth deuterochloroform is disordered over an inversion centre.

In the title compound, [Ir(C 13 H 9 N 4 )(C 13 H 8 NS) 2 ]Á3.5CDCl 3 , the coordination at iridium is octahedral, but with narrow ligand bite angles. The bond lengths at iridium show the expected trans influence, with the Ir-N bonds trans to C being appreciably longer than those trans to N. The chelate rings are mutually perpendicular, the interplanar angles between them all lying within 6 of 90 . All ligands are approximately planar; the maximum interplanar angles within ligands are ca 10 . The three ordered deuterochloroform molecules are all involved in CÁ Á ÁD-A contacts that can be interpreted as hydrogen bonds of various types. The fourth deuterochloroform is disordered over an inversion centre.
The structure of the title complex is shown in Fig. 1. It crystallizes with four molecules of deuterochloroform, one of which is disordered cleanly over an inversion centre. The coordination at iridium is octahedral, with the major deviations in angles arising from the restricted bite of the chelating ligands: N1-Ir-C11 79.54 (9), N1'-Ir-C11' 79.98 (9), N16-Ir-N22 76.03 (8)°. The bond lengths at iridium show the expected trans influence, with 2.126 (2) and 2.160 (2) Å respectively, trans to C being appreciably longer than the mutually trans Ir-N1 2.060 (2) and Ir-N1' 2.064 (2) Å. The interplanar angles between the chelate rings all lie within 6° of 90°. Within the ligands, the interplanar angles between phenyl and benzothiazole are 9.9 (1) and 10.8 (1)°, whereas in the triazole ligand the pyridyl and phenyl rings subtend angles of 0.4 (2) and 9.2 (2)° respectively to the triazole ring.

Refinement
Hydrogen atoms were included at calculated positions using a riding model with aromatic C-H 0.95, sp 3 -C-H 1.00 Å.
The U(H) values were fixed at 1.2 × U eq (C) of the parent C atom.
The chloroform molecule C96-Cl12 is disordered over an inversion centre; the carbon was refined isotropically. Distance restraints were employed to improve refinement stability.
There are several peaks of 1.1-1.9 e Å -3 either ca 0.9 Å from the Ir atom, which may reasonably be attributed to residual absorption errors, or in the solvent region, corresponding to slight extra disorder or irregular displacement features. Fig. 1. Structure of the title compound in the crystal. Ellipsoids represent 50% probability levels. Solvent molecules and hydrogen atoms are omitted for clarity. [2-(1,3-benzothiazol-2-yl)

mer-Bis
Crystal data [Ir(C 13 where P = ( Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > σ(F 2 ) is used only for calculating Rfactors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.