Crystal structure of [[2-(3,5-di-<i>tert</i>-butyl-2-oxobenzylideneamino)-2'-oxo-6,6'-dimethyl-1,1'-biphenyl-κ^3^<i>N</i>,<i>O</i>^1^,<i>O</i>^2^]bis(isopropoxido-κ<i>O</i>)titanium(IV)]
Chen, Liang; Wang, Huiran; Deng, Xuebin; Acta Crystallographica Section E 70 (2014) m332–; doi:10.1107/S1600536814018455

data_2239907
_publ_section_title
;
 Crystal structure of
 [[2-(3,5-di-<i>tert</i>-butyl-2-oxobenzylideneamino)-2'-oxo-6,6'-dimethyl-1,1'-biphenyl-\k^3^<i>N</i>,<i>O</i>^1^,<i>O</i>^2^]bis(isopropoxido-\k<i>O</i>)titanium(IV)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m332
_journal_paper_doi               10.1107/S1600536814018455
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ti (C29 H33 N O2) (C3 H6 O)2]'
_chemical_formula_moiety         'C35 H47 N O4 Ti'
_chemical_formula_sum            'C35 H47 N O4 Ti'
_chemical_formula_weight         593.64
_chemical_name_systematic
'[[2-(3,5-Di-<i>tert</i>-butyl-2-oxobenzylideneamino)-2'-oxo-6,6'-dimethyl-1,1'-biphenyl-\k^3^<i>N</i>,<i>O</i>^1^,<i>O</i>^2^]bis(isopropoxido-\k<i>O</i>)titanium(IV)]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                80.941(2)
_cell_angle_beta                 72.8690(10)
_cell_angle_gamma                87.253(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5511(11)
_cell_length_b                   11.9083(10)
_cell_length_c                   12.6336(11)
_cell_measurement_reflns_used    2631
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.53
_cell_volume                     1640.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8299
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.8654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0525P)^2^+0.7340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                4914
_reflns_number_total             5896
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2308sup1.cf
_cod_data_source_block           I
_cod_database_code               2239907
_cod_database_fobs_code          2239907