Ethylene and Ethylene/α-Olefin (Co)Polymerization Behavior of Bis(phenoxy−imine)Ti Catalysts: Significant Substituent Effects on Activity and Comonomer Incorporation
Terao, Hiroshi; Iwashita, Akihiko; Matsukawa, Naoto; Ishii, Seiichi; Mitani, Makoto; Tanaka, Hidetsugu; Nakano, Takashi; Fujita, Terunori; ACS Catalysis 1 (2011) 254–; doi:10.1021/cs100148a

data_4501447
_publ_section_title
;
 Ethylene and Ethylene/\a-Olefin (Co)Polymerization Behavior of
 Bis(phenoxy&#x2212;imine)Ti Catalysts: Significant Substituent Effects on
 Activity and Comonomer Incorporation
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              254
_journal_paper_doi               10.1021/cs100148a
_journal_volume                  1
_journal_year                    2011
_chemical_formula_moiety         'C38 H40 Cl2 N2 O2 Ti, C H2 Cl2 '
_chemical_formula_sum            'C39 H42 Cl4 N2 O2 Ti'
_chemical_formula_weight         760.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.5901(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8818(5)
_cell_length_b                   10.7967(3)
_cell_length_c                   20.6102(6)
_cell_measurement_reflns_used    141089
_cell_measurement_temperature    100.2
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.0
_cell_volume                     3704.08(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      100.2
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.099
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            70258
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         11298
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.0018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                7424
_reflns_number_total             11305
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cs100148a_si_002.cif
_cod_data_source_block           complex2_
_cod_original_cell_volume        3704.1(2)
_cod_original_formula_sum        'C39 H42 Cl4 N2 O2 Ti '
_cod_database_code               4501447