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_4086012
_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         'C35 H50 Al Cl2 N O4 Ti'
_chemical_formula_sum            'C35 H50 Al Cl2 N O4 Ti'
_chemical_formula_weight         694.57
_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                77.075(11)
_cell_angle_beta                 81.444(8)
_cell_angle_gamma                83.505(10)
_cell_formula_units_Z            2
_cell_length_a                   9.537(4)
_cell_length_b                   11.805(5)
_cell_length_c                   16.938(7)
_cell_measurement_reflns_used    5103
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.08
_cell_volume                     1831.6(13)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0243
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17857
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.640
_refine_diff_density_min         -1.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8324
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0822P)^2^+2.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                7117
_reflns_number_total             8324
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om5b00303_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4086012--4086013.cif.'
_cod_database_code               4086012