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_4518022
_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            'C80.5 H85.6 B F24 K Ni O8 P2'
_chemical_formula_weight         1807.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                86.239(2)
_cell_angle_beta                 81.170(3)
_cell_angle_gamma                87.895(3)
_cell_formula_units_Z            2
_cell_length_a                   13.151(3)
_cell_length_b                   13.356(3)
_cell_length_c                   24.585(6)
_cell_measurement_reflns_used    9238
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.20
_cell_volume                     4256.3(17)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0429
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50354
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         0.840
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             1861
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6965
_refine_diff_density_max         1.579
_refine_diff_density_min         -2.033
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         15533
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0926
_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^)+(0.1703P)^2^+18.5917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2612
_refine_ls_wR_factor_ref         0.2941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11045
_reflns_number_total             15533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c02949_si_003.cif
_cod_data_source_block           Ni3_K
_cod_original_cell_volume        4256.1(17)
_cod_original_formula_sum        'C80.50 H85.60 B F24 K Ni O8 P2'
_cod_database_code               4518022
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              50840
_shelx_hkl_checksum              79735