Ethylene Polymerization at High Temperatures Catalyzed by Double-Decker-Type Dinuclear Iron and Cobalt Complexes: Dimer Effect on Stability of the Catalyst and Polydispersity of the Product
Takeuchi, Daisuke; Takano, Shigenaga; Takeuchi, Yuji; Osakada, Kohtaro; Organometallics 33 (2014) 5316–; doi:10.1021/om500629a

data_4084740
_publ_section_title
;
 Ethylene Polymerization at High Temperatures Catalyzed by
 Double-Decker-Type Dinuclear Iron and Cobalt Complexes: Dimer Effect on
 Stability of the Catalyst and Polydispersity of the Product
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5316
_journal_paper_doi               10.1021/om500629a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C58 H65 Cl2 N6 '
_chemical_formula_sum            'C58 H65 Cl2 N6'
_chemical_formula_weight         917.10
_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                67.442(6)
_cell_angle_beta                 86.579(8)
_cell_angle_gamma                78.161(7)
_cell_formula_units_Z            2
_cell_length_a                   8.5603(5)
_cell_length_b                   15.9394(3)
_cell_length_c                   20.7631(5)
_cell_measurement_reflns_used    6758
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2560.1(2)
_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    SIR97
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21301
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             978.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.96
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11226
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1893P)^2^+0.5747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2891
_refine_ls_wR_factor_ref         0.3287
_reflns_number_gt                6616
_reflns_number_total             11226
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500629a_si_003.cif
_cod_data_source_block           '__(en)2(MeBIPMe2)2'
_cod_original_cell_volume        2560.08(17)
_cod_original_formula_sum        'C58 H65 Cl2 N6 '
_cod_database_code               4084740