Synthesis of Half-Titanocenes Containing Phenoxy-imine Ligands and Their Use as Catalysts for Olefin Polymerization
Zhang, Hao; Katao, Shohei; Nomura, Kotohiro; Huang, Jiling; Organometallics 26 (2007) 5967–; doi:10.1021/om700660b

data_4073825
_publ_section_title
;
 Synthesis of Half-Titanocenes Containing Phenoxy-imine Ligands and Their
 Use as Catalysts for Olefin Polymerization
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5967
_journal_paper_doi               10.1021/om700660b
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C33 H45 Cl2 N O Ti '
_chemical_formula_sum            'C33 H45 Cl2 N O Ti'
_chemical_formula_weight         590.53
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   18.083(3)
_cell_length_b                   15.268(3)
_cell_length_c                   23.643(5)
_cell_measurement_reflns_used    45683
_cell_measurement_temperature    243.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6528(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 4.44
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57211
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5108
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0008Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                5081
_reflns_number_total             7478
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om700660b-file004.cif
_cod_data_source_block           '_C5Me5TiSchiff072505'
_cod_original_cell_volume        6527(2)
_cod_original_formula_sum        'C33 H45 Cl2 N O Ti '
_cod_database_code               4073825