Bis{2-[(4-chlorophenyl)iminomethyl]pyrrol-1-ido-κ^2^<i>N</i>,<i>N</i>'}bis(dimethylamido-κ<i>N</i>)titanium(IV) toluene monosolvate
Chen, Zhou; Wu, Jian; Li, Yahong; Hu, Bin; Acta Crystallographica Section E 68 (2012) m596–m597; doi:10.1107/S1600536812014961

data_2234835
_publ_section_title
;
 Bis{2-[(4-chlorophenyl)iminomethyl]pyrrol-1-ido-\k^2^<i>N</i>,<i>N</i>'}bis(dimethylamido-\k<i>N</i>)titanium(IV)
 toluene monosolvate
;
_journal_coeditor_code           WM2614
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m596
_journal_page_last               m597
_journal_paper_doi               10.1107/S1600536812014961
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ti (C11 H8 Cl N2)2 (C2 H6 N)2], C7 H8'
_chemical_formula_moiety         'C26 H28 Cl2 N6 Ti, C7 H8'
_chemical_formula_sum            'C33 H36 Cl2 N6 Ti'
_chemical_formula_weight         635.48
_chemical_name_systematic
;
Bis{2-[(4-chlorophenyl)iminomethyl]pyrrol-1-ido-
\k^2^<i>N</i>,<i>N</i>'}bis(dimethylamido-\k<i>N</i>)titanium(IV)
toluene monosolvate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1952(4)
_cell_length_b                   13.8545(6)
_cell_length_c                   10.4651(3)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.267
_cell_measurement_theta_min      2.664
_cell_volume                     1623.18(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7377
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.9136
_exptl_absorpt_correction_T_min  0.8858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.807
_refine_ls_abs_structure_details 'Flack (1983), 1338 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.1670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                2855
_reflns_number_total             3172
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2614.cif
_cod_data_source_block           I
_cod_database_code               2234835
_cod_database_fobs_code          2234835