Bis{2-[(4-chlorophenyl)iminomethyl]pyrrol-1-ido-κ2 N,N′}bis(dimethylamido-κN)titanium(IV) toluene monosolvate

The mononuclear title compound, [Ti(C11H8ClN2)2(C2H6N)2]·C7H8, was synthesized by the reaction of N-(4-chlorophenyl)-2-pyrrolylcarbaldimine with Ti(C2H6N)4. The TiIV ion is situated on a twofold rotation axis and displays a distorted octahedral geometry defined by four N atoms from two 2-[(4-chlorophenyl)iminomethyl]pyrrol-1-ide ligands and two N atoms from two dimethylamine ligands. The Ti—Npyrrole bond length [2.1041 (19) Å] is longer than the Ti—Ndimethylamine bond length [1.9013 (19) Å]; the imine N atom exhibits the longest Ti—N bond [2.3152 (17) Å]. The toluene solvent molecule is located on a twofold rotation axis running through the C atom of the methyl group. Consequently, the H atoms of the latter are rotationally disordered. The compound contains no markable hydrogen-bonding interactions.

The mononuclear title compound, [Ti(C 11 H 8 ClN 2 ) 2 -(C 2 H 6 N) 2 ]ÁC 7 H 8 , was synthesized by the reaction of N-(4chlorophenyl)-2-pyrrolylcarbaldimine with Ti(C 2 H 6 N) 4 . The Ti IV ion is situated on a twofold rotation axis and displays a distorted octahedral geometry defined by four N atoms from two 2-[(4-chlorophenyl)iminomethyl]pyrrol-1-ide ligands and two N atoms from two dimethylamine ligands. The Ti-N pyrrole bond length [2.1041 (19) Å ] is longer than the Ti-N dimethylamine bond length [1.9013 (19) Å ]; the imine N atom exhibits the longest Ti-N bond [2.3152 (17) Å ]. The toluene solvent molecule is located on a twofold rotation axis running through the C atom of the methyl group. Consequently, the H atoms of the latter are rotationally disordered. The compound contains no markable hydrogen-bonding interactions.
The molecular structure of (I) is shown in Fig. 1. The Ti IV ion has site symmetry 2 and displays a distorted octahedral geometry. It is coordinated by four N atoms from two symmetry-related bidentate N-(4-chlorophenyl)-2pyrrolylcarbaldimine ligands and two nitrogen atoms from two dimethylamino ions. Two pyrrolyl N atoms from two coordinating N-(4-chlorophenyl)-2-pyrrolylcarbaldimine molecules occupying trans positions in the equatorial plane. The dihedral angle between the pyrrolcarbaldiimine and chlorophenyl moieties in the bidentate ligand is 44.90 (10)° . There is a solvate toluene molecule present that is also located on a twofold rotation axis. Since the methyl group of the solvate toluene lies on a special position of higher symmetry than the molecular can possess, the H atoms of this group are rotationally disordered.
The compound contains no remarkable hydrogen bonding interactions. In the crystal packing, the complexes form channels parallel to [001] where the solvent molecules are located.

Refinement
All H atoms were placed in geometrically idealized positions and constrained to ride on their parent atoms with C-H = 0.93 Å for aromatic H atoms, 0.96 Å for CH 3 type H atoms and 0.98 Å for CH type H atoms, respectively. U iso (H) values were set at 1.5Ueq(C) for methyl H atoms, and 1.2Ueq(C) for the rest of the H atoms. The methyl group of the solvent molecule lies on a twofold rotation axis; consequently, the H atoms of this methyl group are disordered and were refined with an occupancy of 0.5.  (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication:

Special details
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. 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 R-factors(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.