Correlating electronic properties of a nickel polymerisation catalyst with the branching density of a polyethylene
Zeng, Yifan; Wang, Yizhou; Singh, Kuldip; Solan, Gregory A.; Ma, Yanping; Sun, Wen-Hua; Catalysis Science & Technology 15 (2025) 5335–5345; doi:10.1039/D5CY00859J

data_1575943
_publ_section_title
;
 Correlating electronic properties of a nickel polymerisation catalyst
 with the branching density of a polyethylene
;
_journal_issue                   18
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              5335
_journal_page_last               5345
_journal_paper_doi               10.1039/D5CY00859J
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C42 H32 Br3 F4 N3 Ni, C2 H3 N'
_chemical_formula_sum            'C44 H35 Br3 F4 N4 Ni'
_chemical_formula_weight         994.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-01-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.438(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7042(13)
_cell_length_b                   13.9391(11)
_cell_length_c                   36.092(3)
_cell_measurement_reflns_used    9127
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.629
_cell_measurement_theta_min      4.522
_cell_volume                     8206.5(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            47756
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         83.494
_diffrn_reflns_theta_min         4.172
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.564
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1314 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.7038.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       plate
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         14895
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0478P)^2^+81.1693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_full    0.853
_reflns_Friedel_fraction_max     0.745
_reflns_number_gt                14654
_reflns_number_total             14895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy00859j2.cif
_cod_data_source_block           q24004yz_0m
_cod_database_code               1575943
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.759
_shelx_estimated_absorpt_t_min   0.292
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.60(3)
 0.40(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
N2A \\sim C6A \\sim N2A \\sim C8A \\sim C39A \\sim C40A \\sim C35A \\sim C40A:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
4.a Ternary CH refined with riding coordinates:
 C15A(H15A), C28A(H28A), C15(H15), C28(H28)
4.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C4A(H4A), C10A(H10A), C12A(H12A), C17A(H17A), C18A(H18A),
 C20A(H20A), C21A(H21A), C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A),
 C30A(H30A), C31A(H31A), C33A(H33A), C34A(H34A), C36A(H36A), C37A(H37A),
 C39A(H39A), C40A(H40A), C1(H1), C2(H2), C4(H4), C10(H10), C12(H12), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30),
  C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40)
4.c Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C14A(H14A,H14B,H14C), C42A(H42A,H42B,H42C), C7(H7A,H7B,
 H7C), C14(H14D,H14E,H14F), C42(H42D,H42E,H42F), C44(H44A,H44B,H44C), C46(H46A,
 H46B,H46C)
;
_shelx_res_checksum              99504
_olex2_submission_special_instructions 'No special instructions were received'