Elucidating Secondary Metal Cation Effects on Nickel Olefin Polymerization Catalysts
Tran, Thi V.; Karas, Lucas J.; Wu, Judy I.; Do, Loi H.; ACS Catalysis  (2020) 10760–; doi:10.1021/acscatal.0c02949

data_4518023
_publ_section_title
;
 Elucidating Secondary Metal Cation Effects on Nickel Olefin
 Polymerization Catalysts
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              10760
_journal_paper_doi               10.1021/acscatal.0c02949
_journal_year                    2020
_chemical_formula_sum            'C76 H68 B Cs F24 Ni O7 P2'
_chemical_formula_weight         1813.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.6820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3656(15)
_cell_length_b                   23.606(2)
_cell_length_c                   20.3261(18)
_cell_measurement_reflns_used    9512
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.24
_cell_volume                     8095.9(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40225
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         1.344
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6454
_refine_diff_density_max         2.761
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         13791
_refine_ls_number_restraints     2257
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.1011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1516P)^2^+47.0527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2712
_refine_ls_wR_factor_ref         0.2907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10763
_reflns_number_total             13791
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c02949_si_003.cif
_cod_data_source_block           Ni3-Cs
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518023
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              97943
_shelx_hkl_checksum              19147