Syndiospecific Living Propylene Polymerization Catalyzed by Titanium Complexes Having Fluorine-Containing Phenoxy-Imine Chelate Ligands
Makoto Mitani; Rieko Furuyama; Jun-ichi Mohri; Junji Saito; Seiichi Ishii; Hiroshi Terao; Takashi Nakano; Hidetsugu Tanaka; Terunori Fujita; Journal of the American Chemical Society 125 (2003) 4293–4305; doi:10.1021/ja029560j

data_4113644
_publ_section_title
;
 Syndiospecific Living Propylene Polymerization Catalyzed by Titanium
 Complexes Having Fluorine-Containing Phenoxy-Imine Chelate Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4293
_journal_page_last               4305
_journal_paper_doi               10.1021/ja029560j
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C27 H12 Cl4 F10 N2 O2 Ti'
_chemical_formula_weight         776.10
_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'
_audit_creation_date             'Mon Jun  4 17:52:05 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.450(4)
_cell_length_b                   24.882(5)
_cell_length_c                   14.521(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      15.2
_cell_volume                     5944(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.02503
_diffrn_orient_matrix_UB_12      -0.00806
_diffrn_orient_matrix_UB_13      -0.06121
_diffrn_orient_matrix_UB_21      0.05541
_diffrn_orient_matrix_UB_22      0.00455
_diffrn_orient_matrix_UB_23      0.02732
_diffrn_orient_matrix_UB_31      0.00128
_diffrn_orient_matrix_UB_32      -0.03910
_diffrn_orient_matrix_UB_33      0.01578
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9807
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        -2.94
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       needle
_exptl_crystal_F_000             3072.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.885
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     415
_refine_ls_number_reflns         3042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00002(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                3042
_reflns_number_total             6829
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja029560jsi20030127_032128_2.cif
_cod_data_source_block           compopund6
_cod_original_cell_volume        5943(2)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C27 H12 Cl4 F10 N2 O2 Ti '
_cod_database_code               4113644