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_1575944
_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 Br2 F4 N4 Ni O2, 2.5[CH3CN]'
_chemical_formula_sum            'C47 H39.5 Br2 F4 N6.5 Ni O2'
_chemical_formula_weight         1021.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-17
_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                 130.2660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.1203(10)
_cell_length_b                   17.5007(5)
_cell_length_c                   21.2080(7)
_cell_measurement_reflns_used    9122
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      72.047
_cell_measurement_theta_min      2.780
_cell_volume                     9096.8(5)
_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      120.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            107443
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.300
_diffrn_reflns_theta_min         3.103
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1031 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.8556.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.167
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0395P)^2^+23.4679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8461
_reflns_number_total             8949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy00859j2.cif
_cod_data_source_block           q24084yz_0m
_cod_original_formula_sum        'C47 H39.50 Br2 F4 N6.50 Ni O2'
_cod_database_code               1575944
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.617
_shelx_estimated_absorpt_t_min   0.490
_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 Ternary CH refined with riding coordinates:
 C15(H15), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 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)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C42(H42A,H42B,H42C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 466 electrons were 
found in a volume of 2091\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[CH3CN] per Formula Unit 
which account for 440 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              99271
_shelx_fab_checksum              36581
_olex2_submission_special_instructions 'No special instructions were received'