Bis{2,2'-[methylazanediylbis(methylene)]bis(4,6-dimethylphenolato)-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}titanium(IV) toluene sesquisolvate
Chung, Yongseog; Kim, Youngjo; Acta Crystallographica Section E 69 (2013) m222–; doi:10.1107/S1600536813007022

data_2237594
_publ_section_title
;
 Bis{2,2'-[methylazanediylbis(methylene)]bis(4,6-dimethylphenolato)-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}titanium(IV)
 toluene sesquisolvate
;
_journal_coeditor_code           BR2221
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m222
_journal_paper_doi               10.1107/S1600536813007022
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ti (C19 H23 N O2)2], 1.5C7 H8'
_chemical_formula_moiety         'C38 H46 N2 O4 Ti, 1.5(C7 H8)'
_chemical_formula_sum            'C48.5 H58 N2 O4 Ti'
_chemical_formula_weight         780.34
_chemical_name_systematic
'Bis{2,2'-[methylazanediylbis(methylene)]bis(4,6-dimethylphenolato)-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}titanium(IV) toluene sesquisolvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.02(3)
_cell_angle_beta                 112.07(3)
_cell_angle_gamma                93.04(3)
_cell_formula_units_Z            2
_cell_length_a                   12.053(2)
_cell_length_b                   13.374(3)
_cell_length_c                   14.511(3)
_cell_measurement_reflns_used    7019
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      1.56
_cell_volume                     2097.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12545
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             833
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7019
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+8.6517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2230
_reflns_number_gt                5111
_reflns_number_total             7019
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2221.cif
_cod_data_source_block           I
_cod_original_cell_volume        2097.8(7)
_cod_original_formula_sum        'C48.5 H58 N2 O4 Ti1'
_cod_database_code               2237594
_cod_database_fobs_code          2237594