Plastomeric-like polyethylenes achievable using thermally robust N,N'-nickel catalysts appended with electron withdrawing difluorobenzhydryl and nitro groups.
Zhang, Randi; Wang, Zheng; Ma, Yanping; Solan, Gregory A.; Sun, Yang; Sun, Wen-Hua; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1878–1891; doi:10.1039/c8dt04427a

data_7048467
_publ_section_title
;
 Plastomeric-like polyethylenes achievable using thermally robust
 N,N'-nickel catalysts appended with electron withdrawing
 difluorobenzhydryl and nitro groups.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1878
_journal_page_last               1891
_journal_paper_doi               10.1039/c8dt04427a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C56 H45 Br2 F4 N3 Ni O3'
_chemical_formula_sum            'C56 H45 Br2 F4 N3 Ni O3'
_chemical_formula_weight         1102.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-06 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.872(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3027(3)
_cell_length_b                   32.3842(7)
_cell_length_c                   15.9132(4)
_cell_measurement_reflns_used    21434
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      30.1940
_cell_measurement_theta_min      1.8340
_cell_volume                     5511.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            92431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.560
_diffrn_reflns_theta_min         1.491
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62283
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         17353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0700
_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^)+(0.0835P)^2^+0.0075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9557
_reflns_number_total             17353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04427a2.cif
_cod_data_source_block           Ni3
_cod_depositor_comments
'Adding full bibliography for 7048466--7048468.cif.'
_cod_database_code               7048467
_shelx_shelxl_version_number     2016/6
_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, All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B)
2.b Ternary CH refined with riding coordinates:
 C38(H38), C15(H15), C47(H47), C54(H54)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C43(H43), C3(H3), C33(H33), C44(H44), C9(H9), C28(H28), C34(H34),
 C40(H40), C41(H41), C50(H50), C37(H37), C5(H5), C52(H52), C8(H8), C51(H51),
 C23(H23), C17(H17), C4(H4), C21(H21), C36(H36), C27(H27), C18(H18), C20(H20),
 C26(H26), C7(H7), C24(H24)
2.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C49(H49A,H49B,H49C), C55(H55A,H55B,
 H55C)
;
_shelx_res_checksum              73751
_shelx_fab_checksum              12808
_olex2_submission_special_instructions 'No special instructions were received'