A N-bridged strategy enables hemilabile phosphine‒carbonyl palladium and nickel catalysts to mediate ethylene polymerization and copolymerization with polar vinyl monomers
Cui, Lei; Jian, Zhongbao; Polymer Chemistry 11 (2020) 6187–6193; doi:10.1039/D0PY01106A

data_1558929
_publ_section_title
;
 A N-bridged strategy enables hemilabile phosphine--carbonyl palladium and
 nickel catalysts to mediate ethylene polymerization and copolymerization
 with polar vinyl monomers
;
_journal_issue                   38
_journal_name_full               'Polymer Chemistry'
_journal_page_first              6187
_journal_page_last               6193
_journal_paper_doi               10.1039/D0PY01106A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C51 H43 B F24 N Ni O P'
_chemical_formula_weight         1242.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-26 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.3710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6795(3)
_cell_length_b                   19.6724(4)
_cell_length_c                   21.4947(4)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.8988
_cell_measurement_theta_min      3.0567
_cell_volume                     5317.25(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23694
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        58.915
_diffrn_reflns_theta_max         58.915
_diffrn_reflns_theta_min         3.057
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7516
_exptl_transmission_factor_min   0.5840
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         7465
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+12.0115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6441
_reflns_number_total             7465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py01106a2.cif
_cod_data_source_block           AAAAAA
_cod_depositor_comments
'Adding full bibliography for 1558929--1558930.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558929
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.576
_shelx_estimated_absorpt_t_max   0.722
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              55736