Role of Radical Species in Salicylaldiminato Ni(II) Mediated Polymer Chain Growth: A Case Study for the Migratory Insertion Polymerization of Ethylene in the Presence of Methyl Methacrylate.
Ölscher, Franz; Göttker-Schnetmann, Inigo; Monteil, Vincent; Mecking, Stefan; Journal of the American Chemical Society 137 (2015) 14819–14828; doi:10.1021/jacs.5b08612

data_4129596
_publ_section_title
;
 Role of Radical Species in Salicylaldiminato Ni(II) Mediated Polymer
 Chain Growth: A Case Study for the Migratory Insertion Polymerization of
 Ethylene in the Presence of Methyl Methacrylate.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14819
_journal_page_last               14828
_journal_paper_doi               10.1021/jacs.5b08612
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C46 H62 N2 Ni2 O4'
_chemical_formula_sum            'C46 H62 N2 Ni2 O4'
_chemical_formula_weight         824.40
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.099(4)
_cell_angle_beta                 93.475(4)
_cell_angle_gamma                96.173(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4223(6)
_cell_length_b                   12.8711(7)
_cell_length_c                   14.3954(7)
_cell_measurement_reflns_used    46825
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      1.51
_cell_volume                     2151.1(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34554
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.9068
_exptl_absorpt_correction_T_min  0.7873
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.6068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                8991
_reflns_number_total             10259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b08612_si_004.cif
_cod_data_source_block           d:\fo_13_190_no-ipr-tbu-2ni
_cod_original_cell_volume        2151.08(19)
_cod_database_code               4129596