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_7706752
_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 H55 Cl N3 Ni O8'
_chemical_formula_sum            'C36 H55 Cl N3 Ni O8'
_chemical_formula_weight         752.00
_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
_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                105.820(7)
_cell_angle_beta                 110.390(8)
_cell_angle_gamma                107.239(7)
_cell_formula_units_Z            2
_cell_length_a                   11.2054(14)
_cell_length_b                   14.0233(16)
_cell_length_c                   14.5332(15)
_cell_measurement_reflns_used    14619
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.01
_cell_volume                     1855.5(4)
_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 0.992
_diffrn_measured_fraction_theta_max 0.989
_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  0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17650
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             802.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0967P)^2^+1.5225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6648
_reflns_number_total             8428
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1dt00105a2.cif
_cod_data_source_block           180625
_cod_depositor_comments
'Adding full bibliography for 7706749--7706752.cif.'
_cod_database_code               7706752
_shelx_res_checksum              54285
_shelx_hkl_checksum              5426