Enhancing Thermal Stability and Living Fashion in α-Diimine‒Nickel-Catalyzed (Co)polymerization of Ethylene and Polar Monomer by Increasing the Steric Bulk of Ligand Backbone
Zhong, Liu; Li, Guiliang; Liang, Guodong; Gao, Haiyang; Wu, Qing; Macromolecules 50 (2017) 2675–; doi:10.1021/acs.macromol.7b00121

data_1554168
_publ_section_title
;
 Enhancing Thermal Stability and Living Fashion in
 \a-Diimine--Nickel-Catalyzed (Co)polymerization of Ethylene and Polar
 Monomer by Increasing the Steric Bulk of Ligand Backbone
;
_journal_issue                   7
_journal_name_full               Macromolecules
_journal_page_first              2675
_journal_paper_doi               10.1021/acs.macromol.7b00121
_journal_volume                  50
_journal_year                    2017
_chemical_formula_moiety         'C40 H44 Br2 N2 Ni, C H2 Cl2'
_chemical_formula_sum            'C41 H46 Br2 Cl2 N2 Ni'
_chemical_formula_weight         856.23
_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   geom
_audit_creation_date             2016-04-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_cell_angle_alpha                76.750(3)
_cell_angle_beta                 69.223(3)
_cell_angle_gamma                75.674(3)
_cell_formula_units_Z            4
_cell_length_a                   16.4259(5)
_cell_length_b                   17.1593(4)
_cell_length_c                   17.2162(6)
_cell_measurement_reflns_used    15098
_cell_measurement_temperature    150
_cell_measurement_theta_max      66.8270
_cell_measurement_theta_min      2.9330
_cell_volume                     4342.0(2)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34730
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.226
_diffrn_reflns_theta_max         67.226
_diffrn_reflns_theta_min         2.691
_exptl_absorpt_coefficient_mu    4.137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71336
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         15263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0708P)^2^+3.8559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12933
_reflns_number_total             15263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma7b00121_si_003.cif
_cod_data_source_block           07015a_sq
_cod_original_cell_volume        4342.0(3)
_cod_database_code               1554168
_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. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=
 Sof(C91A)=Sof(H91D)=Sof(H91E)=Sof(H91F)=1-FVAR(1)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C106)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C26(H26), C31(H31), C34(H34), C48(H48)
3.b Secondary CH2 refined with riding coordinates:
 C124(H12A,H12B), C126(H12C,H12D)
3.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C22(H22), C23(H23), C29(H29), C33(H33), C36(H36), C37(H37),
 C39(H39), C40(H40), C42(H42), C44(H44), C46(H46), C47(H47), C49(H49), C53(H53),
  C55(H55), C59(H59), C62(H62), C64(H64), C67(H67), C70(H70), C76(H76),
 C78(H78), C96(H96)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C41(H41A,H41B,H41C), C60(H60A,H60B,H60C), C65(H65A,H65B,
 H65C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C),
 C80(H80A,H80B,H80C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,
 H86C), C87(H87A,H87B,H87C), C91(H91A,H91B,H91C), C95(H95A,H95B,H95C),
 C106(H10A,H10B,H10C), C113(H11A,H11B,H11C), C1(H1A,H1B,H1C), C95A(H95D,H95E,
 H95F), C91A(H91D,H91E,H91F)
;
_shelx_fab_checksum              64738
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'