Enhanced suppression of chain transfer in ethylene (co)polymerization via synergistic axial substituent effects in pyridine-imine Ni(ii) and Pd(ii) catalysts
Fan, Huijun; Ma, Mengya; Dai, Shengyu; Polymer Chemistry 16 (2025) 4764–4773; doi:10.1039/D5PY00857C

data_1576028
_publ_section_title
;
 Enhanced suppression of chain transfer in ethylene (co)polymerization via
 synergistic axial substituent effects in pyridine-imine Ni(ii) and Pd(ii)
 catalysts
;
_journal_issue                   43
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4764
_journal_page_last               4773
_journal_paper_doi               10.1039/D5PY00857C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C25 H23 Cl N2 Pd'
_chemical_formula_weight         493.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-05-06 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.390(3)
_cell_angle_beta                 98.220(2)
_cell_angle_gamma                103.075(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2420(8)
_cell_length_b                   9.4049(9)
_cell_length_c                   15.0201(14)
_cell_measurement_reflns_used    3096
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.054
_cell_measurement_theta_min      2.973
_cell_volume                     1079.57(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5234
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.8814
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.850
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3731
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1236P)^2^+1.4342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                3238
_reflns_number_total             3731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5py00857c2.cif
_cod_data_source_block           220627h
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1576028--1576029.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1576028