A Novel Heteroligated Phenoxy-based Titanium Complex: Structure, Stability, and Ethylene Polymerization Behavior
Yasuhiko Suzuki; Toshiyuki Oshiki; Hidetsugu Tanaka; Kazuhiko Takai; Terunori Fujita; Chemistry Letters 34 (2005) 1458–; doi:10.1246/cl.2005.1458

data_8000070
_publ_section_title
;
 A Novel Heteroligated Phenoxy-based Titanium Complex: Structure,
 Stability, and Ethylene Polymerization Behavior
;
_journal_issue                   10
_journal_name_full               'Chemistry Letters'
_journal_page_first              1458
_journal_paper_doi               10.1246/cl.2005.1458
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C34 H43 Cl2 N O3 Ti '
_chemical_formula_sum            'C34 H43 Cl2 N O3 Ti'
_chemical_formula_weight         632.52
_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                85.748(5)
_cell_angle_beta                 89.698(1)
_cell_angle_gamma                76.677(7)
_cell_formula_units_Z            2
_cell_length_a                   9.9193(2)
_cell_length_b                   10.0822(4)
_cell_length_c                   17.4856(3)
_cell_measurement_reflns_used    5180
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     1696.84(9)
_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_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9033
_diffrn_measured_fraction_theta_max 0.9033
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13327
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.934
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6997
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.0315
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                5360
_reflns_number_total             6997
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C34 H43 Cl2 N O3 Ti '
_cod_database_code               8000070