Bis{2,2′-[methylazanediylbis(methylene)]bis(4,6-dimethylphenolato)-κ3 O,N,O′}titanium(IV) toluene sesquisolvate

The title compound, [Ti(C19H23NO2)2]·1.5C7H8, crystallizes with one titanium complex molecule per asymmetric unit together with one and a half toluene molecules. The TiIV atom is coordinated by two fully deprotonated O,N,O′-tridentate phenoxyamine ligands in a distorted octahedral environment. Within this arrangement the O atoms occupy the equatorial sites and the N atoms the axial sites. One of the toluene molecules is disordered over two sets of sites in a 0.628 (18):0.372 (18) ratio.

The title compound, [Ti(C 19 H 23 NO 2 ) 2 ]Á1.5C 7 H 8 , crystallizes with one titanium complex molecule per asymmetric unit together with one and a half toluene molecules. The Ti IV atom is coordinated by two fully deprotonated O,N,O 0 -tridentate phenoxyamine ligands in a distorted octahedral environment. Within this arrangement the O atoms occupy the equatorial sites and the N atoms the axial sites. One of the toluene molecules is disordered over two sets of sites in a 0.628 (18):0.372 (18) ratio.

Experimental
Crystal data [Ti(C 19 H 23 (Hong et al. 2008, Kim et al. 2012, Kim et al. 2011, Kim et al. 2009, Mun et al. 2010, Lee et al. 2008, Lee et al. 2007). In addition, the similar structure of the title complex with four methylene chloride molecules in the monoclinic unit was reported in the literature (Chmura et al., 2006); however, crystallographic data and parameters for the title compound were quite different from those of the previously reported literature (Chmura et al., 2006). Herein, we report the X-ray structure of the title compound. In the title compound ( Fig. 1), Ti atom is coordinated by he two fully deprotonated tridentate ligands N-methyl-N,N-bis(2-oxy-3,5-dimethylbenzyl)amine with 1.5 molecules of toluene in the asymmetric unit. To remove the disorders of toluene molecules, we tried to solve the structure with space group, P1. However, the result was unsuccessful. The coordination geometry around the central Ti atom is close to octahedron.

Refinement
The quality of the crystal used was poor but we were unable to grow a better crystal. We tried refining the structure in the space group P1 to see if this removed the disorder, but this was unsuccessful since it gave non-positive definite atomic displacement parameters. The poor quality of the crystal and the difficulty in clearly resolving the disorder explains the large value of the weighted agreement index.
The disordered toluene molecule was modeled by splitting the atoms into two components (C41-C47 and C51-C57), the site occupation factors of which refined in a ratio of 0.628 (18):0.372 (18). Due to the large thermal parameters, the atomic displacement factor of C57 atom was held fixed. H atoms were positioned geometrically and refined using a riding model, with C-H = 0.93-0.97 Å and with U iso (H) = 1.2 (1.5 for methyl groups) times U eq (C). One hydrogen atom in C41 position can not be located in the disordered toluene molecule.

Computing details
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.