Formation of Ni(II)-phenoxyl radical complexes by O<sub>2</sub>: a mechanistic insight into the reaction of Ni(II)-phenol complexes with O<sub>2</sub>.
Suzuki, Takashi; Sato, Akari; Oshita, Hiromi; Yajima, Tatsuo; Tani, Fumito; Abe, Hitoshi; Mieda-Higa, Kaoru; Yanagisawa, Sachiko; Ogura, Takashi; Shimazaki, Yuichi; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5161–5170; doi:10.1039/d1dt00105a

data_7706750
_publ_section_title
;
 Formation of Ni(II)-phenoxyl radical complexes by O<sub>2</sub>: a
 mechanistic insight into the reaction of Ni(II)-phenol complexes with
 O<sub>2</sub>.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5161
_journal_page_last               5170
_journal_paper_doi               10.1039/d1dt00105a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H50 N2 Ni O2'
_chemical_formula_sum            'C36 H50 N2 Ni O2'
_chemical_formula_weight         601.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.960(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   29.0820(17)
_cell_length_b                   9.6176(5)
_cell_length_c                   23.3195(12)
_cell_measurement_reflns_used    17874
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.76
_cell_volume                     6474.4(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29818
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.232
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2592.00
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1233P)^2^+9.2068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4160
_reflns_number_total             7425
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1dt00105a2.cif
_cod_data_source_block           200919-4
_cod_depositor_comments
'Adding full bibliography for 7706749--7706752.cif.'
_cod_database_code               7706750
_shelx_res_checksum              32188
_shelx_hkl_checksum              51775