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_1575940
_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         'C43 H35 Br2 F4 N3 Ni O, C H2 Cl2'
_chemical_formula_sum            'C44 H37 Br2 Cl2 F4 N3 Ni O'
_chemical_formula_weight         989.19
_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             2023-05-10
_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                 101.2420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3883(3)
_cell_length_b                   17.3876(4)
_cell_length_c                   19.7078(4)
_cell_measurement_reflns_used    9204
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.545
_cell_measurement_theta_min      3.419
_cell_volume                     4163.66(16)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39325
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.068
_diffrn_reflns_theta_min         3.419
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.576
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1169 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.7718.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.787
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+5.6313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7560
_reflns_number_total             8164
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy00859j2.cif
_cod_data_source_block           q23077yz_0m
_cod_database_code               1575940
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.621
_shelx_estimated_absorpt_t_min   0.463
_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 Ternary CH refined with riding coordinates:
 C16(H16), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C11(H11), C13(H13), C18(H18), C19(H19), C21(H21),
 C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32), C34(H34),
  C35(H35), C37(H37), C38(H38), C40(H40), C41(H41)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C43(H43A,H43B,H43C)
;
_shelx_res_checksum              74068
_olex2_submission_special_instructions 'No special instructions were received'