Lewis acid modulation in phosphorus phenol nickel catalyzed ethylene polymerization and copolymerization
Wang, Wenbing; Nie, Nan; Xu, Menghe; Zou, Chen; Polymer Chemistry 14 (2023) 4933–4939; doi:10.1039/D3PY00925D

data_1570514
_publ_section_title
;
 Lewis acid modulation in phosphorus phenol nickel catalyzed ethylene
 polymerization and copolymerization
;
_journal_issue                   43
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4933
_journal_page_last               4939
_journal_paper_doi               10.1039/D3PY00925D
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C32 H37 N2 Ni O2 P'
_chemical_formula_sum            'C32 H37 N2 Ni O2 P'
_chemical_formula_weight         571.31
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-15
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-20 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                96.988(2)
_cell_angle_beta                 92.616(2)
_cell_angle_gamma                104.598(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1318(5)
_cell_length_b                   9.5917(4)
_cell_length_c                   16.6693(9)
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      2.470
_cell_volume                     1397.99(12)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16326
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_min         2.215
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.9309.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0225P)^2^+1.3937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4433
_reflns_number_total             5710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3py00925d2.cif
_cod_data_source_block           315153ni_0m
_cod_database_code               1570514
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.892
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C28(H28A,H28B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C13(H13), C17(H17), C18(H18), C20(H20), C19(H19), C26(H26), C1(H1),
 C27(H27), C15(H15), C25(H25), C5(H5), C24(H24), C3(H3), C2(H2), C14(H14),
 C4(H4)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'