Synthesis of Titanium Complexes Containing an Amine Triphenolate Ligand of the Type [TiX{(O-2,4-R2C6H2)-6-CH2}3N] and the Ti‒Al Heterobimetallic Complexes with AlMe3: Effect of a Terminal Donor Ligand in Ethylene Polymerization
Nomura, Kotohiro; Tewasekson, Udomchai; Takii, Yuki; Organometallics 34 (2015) 3272–; doi:10.1021/acs.organomet.5b00303

data_4086013
_publ_section_title
;
 Synthesis of Titanium Complexes Containing an Amine Triphenolate Ligand
 of the Type [TiX{(O-2,4-R2C6H2)-6-CH2}3N] and the Ti--Al Heterobimetallic
 Complexes with AlMe3: Effect of a Terminal Donor Ligand in Ethylene
 Polymerization
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3272
_journal_paper_doi               10.1021/acs.organomet.5b00303
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C33 H40 Al F6 N O4 Ti'
_chemical_formula_sum            'C33 H40 Al F6 N O4 Ti'
_chemical_formula_weight         703.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                70.262(16)
_cell_angle_beta                 81.40(2)
_cell_angle_gamma                70.669(15)
_cell_formula_units_Z            2
_cell_length_a                   9.9894(5)
_cell_length_b                   11.87330(17)
_cell_length_c                   15.8248(6)
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.10
_cell_volume                     1665.6(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17304
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7613
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0604P)^2^+1.4070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                5631
_reflns_number_total             7613
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om5b00303_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4086012--4086013.cif.'
_cod_original_cell_volume        1665.6(3)
_cod_database_code               4086013