Titanium Complexes Bearing Bisaryloxy-N-heterocyclic Carbenes: Synthesis, Reactivity, and Ethylene Polymerization Study
Zhang, Dao; Liu, Nan; Organometallics 28 (2009) 499–505; doi:10.1021/om800717h

data_4063544
_publ_section_title
;
 Titanium Complexes Bearing Bisaryloxy-N-heterocyclic Carbenes: Synthesis,
 Reactivity, and Ethylene Polymerization Study
;
_journal_coden_ASTM              ORGND7
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              499
_journal_page_last               505
_journal_paper_doi               10.1021/om800717h
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C62 H86 Br N2 O4 Ti '
_chemical_formula_sum            'C62 H86 Br N2 O4 Ti'
_chemical_formula_weight         1051.18
_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                 115.152(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.537(10)
_cell_length_b                   21.034(12)
_cell_length_c                   18.842(12)
_cell_measurement_reflns_used    8354
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5933(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.9898
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.133
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            95022
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellowgreen
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2244.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.55
_refine_diff_density_min         -2.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     643
_refine_ls_number_reflns         10407
_refine_ls_R_factor_gt           0.1290
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0145Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3490
_reflns_number_gt                6745
_reflns_number_total             13859
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om800717h_si_006.cif
_cod_data_source_block           '_Ti(III)[CO]Br(THF)2-3tolu'
_cod_original_cell_volume        5932.5(64)
_cod_original_formula_sum        'C62 H86 Br N2 O4 Ti '
_cod_database_code               4063544