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_1502790
_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         'C34 H44 O Si'
_chemical_formula_sum            'C34 H44 O Si'
_chemical_formula_weight         496.78
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.051(5)
_cell_angle_beta                 97.568(11)
_cell_angle_gamma                95.234(9)
_cell_formula_units_Z            2
_cell_length_a                   9.230(2)
_cell_length_b                   10.5413(19)
_cell_length_c                   15.742(3)
_cell_measurement_reflns_used    3550
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1501.2(5)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14396
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.9435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.6936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                5362
_reflns_number_total             6665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma902700v_si_002.cif
_cod_data_source_block           5
_cod_database_code               1502790