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_1570515
_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         'C40 H37 N2 Ni O P'
_chemical_formula_sum            'C40 H37 N2 Ni O P'
_chemical_formula_weight         651.39
_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             2022-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-04-20 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                88.716(2)
_cell_angle_beta                 83.981(2)
_cell_angle_gamma                85.981(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4219(8)
_cell_length_b                   12.3823(10)
_cell_length_c                   12.6499(9)
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.408
_cell_measurement_theta_min      2.482
_cell_volume                     1619.3(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18704
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         2.481
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0745 before and 0.0495 after correction. The Ratio of minimum to maximum transmission is 0.9263. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0213P)^2^+1.3242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5650
_reflns_number_total             6567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3py00925d2.cif
_cod_data_source_block           b155ni2_0m
_cod_database_code               1570515
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.922
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C36(H36), C24(H24), C39(H39), C20(H20), C28(H28), C2(H2), C38(H38),
 C17(H17), C37(H37), C30(H30), C16(H16), C5(H5), C23(H23), C22(H22), C15(H15),
 C21(H21), C11(H11), C29(H29), C14(H14), C3(H3), C4(H4), C8(H8), C10(H10),
 C9(H9)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C33(H33A,H33B,
 H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'