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_1575945
_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
'4(C41 H34 Br2 F4 N2 Ni O), 4(C4 H10 O), [+ solvents]2[C4H10O]'
_chemical_formula_sum            'C188 H196 Br8 F16 N8 Ni4 O10'
_chemical_formula_weight         3905.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-29
_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                100.0100(10)
_cell_angle_beta                 94.0070(10)
_cell_angle_gamma                101.1210(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7367(4)
_cell_length_b                   16.4401(5)
_cell_length_c                   23.1393(7)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      72.177
_cell_measurement_theta_min      4.343
_cell_volume                     4289.5(2)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80500
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.170
_diffrn_reflns_theta_min         2.791
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.331
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1015 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.7507.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.264
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         16634
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+4.6810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16553
_reflns_number_total             16634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy00859j2.cif
_cod_data_source_block           q24143yz_0m
_cod_database_code               1575945
_shelx_shelxl_version_number     2018/3
_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, All O(H,H) groups
2. Restrained distances
 H1B-O1
 0.86 with sigma of 0.01
3.a Riding coordinates:
 O1(H1A,H1B), O1A(H1AA,H1AB)
3.b Ternary CH refined with riding coordinates:
 C15(H15), C28(H28), C15A(H15A), C28A(H28A)
3.c Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C43(H43A,H43B), C44(H44A,H44B)
3.d 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), C23A(H23A), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31),
 C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C1A(H1AC),
 C2A(H2A), C4A(H4A), C10A(H10A), C12A(H12A), C17A(H17A), C18A(H18A), C20A(H20A),
  C21A(H21A), C23(H23), C24A(H24A), C26A(H26A), C27A(H27A), C30A(H30A),
 C31A(H31A), C33A(H33A), C34A(H34A), C36A(H36A), C37A(H37A), C39A(H39A),
 C40A(H40A)
3.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C41(H41A,H41B,H41C), C7A(H7AA,H7AB,
 H7AC), C14A(H14D,H14E,H14F), C41A(H41D,H41E,H41F), C46(H46A,H46B,H46C),
 C49(H49A,H49B,H49C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 87 electrons were 
found in a volume of 355\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
[+ solvents]0.5[C4H10O] per Formula Unit 
which account for 84 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              97919
_shelx_fab_checksum              18013
_olex2_submission_special_instructions 'No special instructions were received'