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_7048468
_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         'C53 H37 Br2 F4 N3 Ni O2'
_chemical_formula_sum            'C53 H37 Br2 F4 N3 Ni O2'
_chemical_formula_weight         1042.38
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-11-06 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.652(3)
_cell_length_b                   32.546(7)
_cell_length_c                   10.810(2)
_cell_measurement_reflns_used    13966
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.4844
_cell_measurement_theta_min      1.2513
_cell_volume                     5130.2(18)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            69720
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         1.251
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         11709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0772
_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^)+(0.0437P)^2^+17.7267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10929
_reflns_number_total             11709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04427a2.cif
_cod_data_source_block           Ni4
_cod_depositor_comments
'Adding full bibliography for 7048466--7048468.cif.'
_cod_original_cell_volume        5130.0(18)
_cod_database_code               7048468
_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
2.a Ternary CH refined with riding coordinates:
 C15(H15), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C47(H47), C44(H44), C21(H21), C26(H26), C17(H17), C40(H40), C8(H8),
 C7(H7), C28(H28), C9(H9), C3(H3), C23(H23), C35(H35), C41(H41), C38(H38),
 C34(H34), C27(H27), C5(H5), C37(H37), C43(H43), C24(H24), C18(H18), C49(H49),
 C4(H4), C20(H20)
2.c Idealised Me refined as rotating group:
 C52(H52a,H52b,H52c), C51(H51a,H51b,H51c), C53(H53a,H53b,H53c)
;
_shelx_res_checksum              16455
_shelx_fab_checksum              37057
_olex2_submission_special_instructions 'No special instructions were received'