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_4082274
_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_sum            'C41 H48 N2 O2 Ti'
_chemical_formula_weight         648.74
_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                110.203(7)
_cell_angle_beta                 93.968(5)
_cell_angle_gamma                101.361(6)
_cell_formula_units_Z            4
_cell_length_a                   14.831(6)
_cell_length_b                   15.919(7)
_cell_length_c                   16.986(7)
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3649(3)
_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 0.7940
_diffrn_measured_fraction_theta_max 0.7955
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29338
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1384.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.22
_refine_diff_density_min         -2.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     829
_refine_ls_number_reflns         13316
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.8780\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                3286
_reflns_number_total             13317
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             4063540
_cod_data_source_file            om800717hsup4.cif
_cod_data_source_block           '_Ti[CO]MeBz2'
_cod_original_cell_volume        3648.6(26)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C82 H96 N4 O4 Ti2 '
_cod_database_code               4082274