α-Diimine nickel-catalyzed propylene–diene copolymerization: towards a potential sulfur-crosslinked elastomeric alternative to EPDM
Liu, Fengbin; Gao, Qi; Zhao, Wenpeng; Wang, Xiaohua; Zhang, Xuequan; Liu, Heng; Polymer Chemistry 17 (2026) 1265–1277; doi:10.1039/D6PY00021E

data_1576712
_publ_section_title
;
 \a-Diimine nickel-catalyzed propylene--diene copolymerization: towards a
 potential sulfur-crosslinked elastomeric alternative to EPDM
;
_journal_issue                   13
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1265
_journal_page_last               1277
_journal_paper_doi               10.1039/D6PY00021E
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C100 H96 Br4 N4 Ni2, 3(C H2 Cl2)'
_chemical_formula_sum            'C103 H102 Br4 Cl6 N4 Ni2'
_chemical_formula_weight         2045.64
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-09-17 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.097(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.5580(14)
_cell_length_b                   22.4207(17)
_cell_length_c                   13.3943(12)
_cell_measurement_reflns_used    1359
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      18.87
_cell_measurement_theta_min      2.62
_cell_volume                     4959.8(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0560
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35829
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.372
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1300 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8052.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         10122
_refine_ls_number_restraints     5328
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0655
_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^)+(0.1006P)^2^+10.3007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6920
_reflns_number_total             10122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6py00021e2.cif
_cod_data_source_block           022248
_cod_depositor_comments          'Adding full bibliography for 1576712.cif.'
_cod_database_code               1576712
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.810
_shelx_estimated_absorpt_t_min   0.810
_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. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52: within 8A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 8A
Cl3 \\sim Cl4 \\sim Cl1 \\sim Cl2: within 8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 8A
3. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) C51(0.5) H51A(0.5) H51B(0.5)
4.a Ternary CH refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C33(H33)
4.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C23(H23),
 C24(H24), C29(H29), C30(H30), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39),
  C41(H41), C45(H45), C46(H46), C48(H48)
4.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C)
;
_shelx_res_checksum              20952
_olex2_submission_special_instructions 'No special instructions were received'