Fluorine- and Trimethylsilyl-Containing Phenoxy-Imine Ti Complex for Highly Syndiotactic Living Polypropylenes with Extremely High Melting Temperatures
Makoto Mitani; Rieko Furuyama; Jun-ichi Mohri; Junji Saito; Seiichi Ishii; Hiroshi Terao; Norio Kashiwa; Terunori Fujita; Journal of the American Chemical Society 124 (2002) 7888–7889; doi:10.1021/ja026229r

data_4114942
_publ_section_title
;
 Fluorine- and Trimethylsilyl-Containing Phenoxy-Imine Ti Complex for
 Highly Syndiotactic Living Polypropylenes with Extremely High Melting
 Temperatures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7888
_journal_page_last               7889
_journal_paper_doi               10.1021/ja026229r
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C32 H26 Cl2 F10 N2 O2 Si2 Ti '
_chemical_formula_sum            'C32 H26 Cl2 F10 N2 O2 Si2 Ti'
_chemical_formula_weight         835.53
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Thu Mar  1 14:06:25 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 115.82(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.963(4)
_cell_length_b                   16.29(1)
_cell_length_c                   17.264(4)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    258.2
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      15.1
_cell_volume                     7585(5)
_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
_diffrn_ambient_temperature      258.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.01991
_diffrn_orient_matrix_UB_12      0.04773
_diffrn_orient_matrix_UB_13      -0.00388
_diffrn_orient_matrix_UB_21      0.03128
_diffrn_orient_matrix_UB_22      -0.03046
_diffrn_orient_matrix_UB_23      0.03565
_diffrn_orient_matrix_UB_31      -0.00002
_diffrn_orient_matrix_UB_32      -0.02375
_diffrn_orient_matrix_UB_33      -0.05343
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.074
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10380
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        -1.89
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             3376.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00160(Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                4618
_reflns_number_total             8698
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja026229r_s2.cif
_cod_data_source_block           JA026229R
_cod_original_cell_volume        7582(5)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C32 H26 Cl2 F10 N2 O2 Si2 Ti '
_cod_database_code               4114942