Rational Design of Silicon-Bridged Fluorenyl−Phenoxy Group 4 Metal Complexes as Catalysts for Producing High Molecular Weight Copolymers of Ethylene and 1-Hexene at Elevated Temperature
Senda, Taichi; Hanaoka, Hidenori; Nakahara, Shinya; Oda, Yoshiaki; Tsurugi, Hayato; Mashima, Kazushi; Macromolecules 43 (2010) 2299–; doi:10.1021/ma902700v

data_1502789
_publ_section_title
;
 Rational Design of Silicon-Bridged Fluorenyl&#x2212;Phenoxy Group 4 Metal
 Complexes as Catalysts for Producing High Molecular Weight Copolymers of
 Ethylene and 1-Hexene at Elevated Temperature
;
_journal_issue                   5
_journal_name_full               Macromolecules
_journal_page_first              2299
_journal_paper_doi               10.1021/ma902700v
_journal_volume                  43
_journal_year                    2010
_chemical_formula_moiety         '2(C36 H48 Cl2 O Si Ti), C7 H8'
_chemical_formula_sum            'C79 H104 Cl4 O2 Si2 Ti2'
_chemical_formula_weight         1379.34
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.115(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.407(13)
_cell_length_b                   14.346(7)
_cell_length_c                   20.052(10)
_cell_measurement_reflns_used    6239
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     7553(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35935
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.8931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         8598
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1234P)^2^+20.3201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2475
_reflns_number_gt                5562
_reflns_number_total             8598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma902700v_si_002.cif
_cod_data_source_block           4d
_cod_original_cell_volume        7553(7)
_cod_database_code               1502789