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_1554169
_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         'C48 H60 Br2 N2 Ni'
_chemical_formula_sum            'C48 H60 Br2 N2 Ni'
_chemical_formula_weight         883.51
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-29
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   26.8702(5)
_cell_length_b                   26.8702(5)
_cell_length_c                   35.7526(9)
_cell_measurement_reflns_used    7229
_cell_measurement_temperature    150
_cell_measurement_theta_max      66.7640
_cell_measurement_theta_min      3.0820
_cell_volume                     22355.3(8)
_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      150.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16617
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        66.926
_diffrn_reflns_theta_max         66.926
_diffrn_reflns_theta_min         3.117
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.69459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             8280
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.636
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8623
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+59.6056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7116
_reflns_number_total             8623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma7b00121_si_002.cif
_cod_data_source_block           05274a_sq
_cod_original_cell_volume        22355.2(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1554169
_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. Uiso/Uaniso restraints and constraints
Uanis(C66) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C6(H6), C10(H10), C26(H26), C28(H28), C29(H29), C32(H32)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C14(H14), C16(H16), C20(H20), C27(H27), C33(H33), C37(H37),
 C38(H38), C39(H39), C41(H41), C51(H51)
3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C34(H34A,H34B,H34C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C58(H58A,H58B,H58C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_shelx_fab_checksum              66016
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'