C-H bond activations by the HO˙/(Salophen<sup><i>t</i>-Bu</sup>)Co(II) radical pair generated <i>via</i> homolysis of a terminal Co(III)-OH bond.
Zhang, Jia; Li, Songyi; Fang, Huayi; Chemical communications (Cambridge, England) 59 (2023) 3245–3248; doi:10.1039/d3cc00146f

data_7131280
_publ_section_title
;
 C-H bond activations by the
 HO&#x2d9;/(Salophen<sup><i>t</i>-Bu</sup>)Co(II) radical pair generated
 <i>via</i> homolysis of a terminal Co(III)-OH bond.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3245
_journal_page_last               3248
_journal_paper_doi               10.1039/d3cc00146f
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C56 H65 Co2 N4 O7, C7 H7 O3 S, 2(H2 O)'
_chemical_formula_sum            'C63 H76 Co2 N4 O12 S'
_chemical_formula_weight         1231.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
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Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-11-21 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5798(2)
_cell_length_b                   13.6960(2)
_cell_length_c                   34.2286(4)
_cell_measurement_reflns_used    10087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9220
_cell_measurement_theta_min      4.7810
_cell_volume                     5822.48(14)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27596
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.508
_diffrn_reflns_theta_min         4.155
_exptl_absorpt_coefficient_mu    5.346
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.55317
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             2592.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.658
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_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         12230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0833P)^2^+6.7715P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9879
_reflns_number_total             12230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00146f3.cif
_cod_data_source_block           news
_cod_depositor_comments
'Adding full bibliography for 7131278--7131282.cif.'
_cod_original_cell_volume        5822.49(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C63 H76 Co2 N4 O12 S'
_cod_database_code               7131280
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
;
_shelx_res_checksum              9143
_shelx_hkl_checksum              80340
_olex2_submission_special_instructions 'No special instructions were received'