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_1575942
_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         'C82 H58 Br4 F14 N4 Ni2, 2(C H Cl3)'
_chemical_formula_sum            'C85 H61 Br4 Cl9 F14 N4 Ni2'
_chemical_formula_weight         2160.48
_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             2024-04-30
_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                 107.361(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.6383(16)
_cell_length_b                   10.6227(6)
_cell_length_c                   27.4917(14)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      72.072
_cell_measurement_theta_min      4.412
_cell_volume                     8818.6(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0792
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            49212
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.332
_diffrn_reflns_theta_min         3.369
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.816
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1532 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.6241.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       plate
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0505P)^2^+22.7090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7503
_reflns_number_total             8657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy00859j2.cif
_cod_data_source_block           q24072yz_0m
_cod_database_code               1575942
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.776
_shelx_estimated_absorpt_t_min   0.394
_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. Restrained distances
 F1-C6 \\sim F1-C6A
 with sigma of 0.02
 F2-C6 \\sim F2A-C6A
 with sigma of 0.02
 F3-C6 \\sim F3A-C6A
 with sigma of 0.02
 C3-C6 \\sim C3-C6A
 with sigma of 0.02
 F3-C3 \\sim F3A-C3
 with sigma of 0.04
 F1-F2 \\sim F1-F2A
 with sigma of 0.04
 F1-F3 \\sim F1-F3A
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F2-C3 \\sim F2A-C3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C6 \\sim C6A \\sim F3 \\sim F3A \\sim F2 \\sim F2A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(Cl1A)=Sof(H42A)=1-FVAR(1)
 Sof(Cl1)=Sof(H42)=FVAR(1)
 Sof(C6A)=Sof(F3A)=Sof(F2A)=1-FVAR(2)
 Sof(F2)=Sof(F3)=Sof(C6)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C16(H16), C29(H29), C42(H42A), C42(H42)
5.b 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)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 224 electrons were 
found in a volume of 1088\%A^3^ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[CHCl3] per Formula Unit 
which account for 232 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              35218
_shelx_fab_checksum              50290
_olex2_submission_special_instructions 'No special instructions were received'