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_4063543
_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         'C50 H70 N4 O6 Ti '
_chemical_formula_sum            'C50 H70 N4 O6 Ti'
_chemical_formula_weight         871.03
_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'
_cell_angle_alpha                107.540(4)
_cell_angle_beta                 110.005(7)
_cell_angle_gamma                97.782(7)
_cell_formula_units_Z            2
_cell_length_a                   12.904(7)
_cell_length_b                   13.672(8)
_cell_length_c                   13.941(8)
_cell_measurement_reflns_used    3218
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2124(2)
_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 0.8294
_diffrn_measured_fraction_theta_max 0.8310
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17032
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.73
_refine_diff_density_min         -1.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8081
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0005Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                2613
_reflns_number_total             8082
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om800717h_si_005.cif
_cod_data_source_block           '_Ti[CO](OBn)2'
_cod_original_cell_volume        2124.1(21)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C50 H70 N4 O6 Ti '
_cod_database_code               4063543