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_7048466
_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 H43 F4 N3 O2'
_chemical_formula_sum            'C56 H43 F4 N3 O2'
_chemical_formula_weight         865.93
_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     iterative
_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                 105.819(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3537(4)
_cell_length_b                   23.9312(6)
_cell_length_c                   17.2928(5)
_cell_measurement_reflns_used    18500
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      30.9520
_cell_measurement_theta_min      1.6780
_cell_volume                     4520.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_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  0.0798
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60972
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.537
_diffrn_reflns_theta_min         1.491
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       plate
_exptl_crystal_F_000             17628
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         14101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0715
_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^)+(0.0510P)^2^+0.8390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7228
_reflns_number_total             14101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04427a2.cif
_cod_data_source_block           L3
_cod_depositor_comments
'Adding full bibliography for 7048466--7048468.cif.'
_cod_database_code               7048466
_shelx_shelxl_version_number     2017/1
_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:
 C32(H32), C15(H15), C54(H54), C51(H51)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C28(H28), C9(H9), C8(H8), C7(H7), C38(H38), C23(H23), C40(H40),
 C24(H24), C5(H5), C3(H3), C34(H34), C27(H27), C26(H26), C41(H41), C47(H47),
 C4(H4), C37(H37), C49(H49), C48(H48), C17(H17), C35(H35), C44(H44), C18(H18),
 C21(H21), C43(H43), C20(H20)
2.c Idealised Me refined as rotating group:
 C56(H56a,H56b,H56c), C55(H55a,H55b,H55c), C53(H53a,H53b,H53c), C52(H52a,H52b,
 H52c)
;
_shelx_res_checksum              27922
_olex2_submission_special_instructions 'No special instructions were received'