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_7131278
_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_iupac          'C62 H60 B Co N4 O2'
_chemical_formula_sum            'C62 H60 B Co N4 O2'
_chemical_formula_weight         962.88
_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
_audit_update_record
;
2022-11-21 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                79.7420(10)
_cell_angle_beta                 86.2130(10)
_cell_angle_gamma                70.5780(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3509(3)
_cell_length_b                   14.6047(4)
_cell_length_c                   17.9960(5)
_cell_measurement_reflns_used    9556
_cell_measurement_temperature    172.(2)
_cell_measurement_theta_max      26.3197
_cell_measurement_theta_min      2.2962
_cell_volume                     2524.60(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      172.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46557
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.30
_diffrn_source                   'Fine-focus sealed x-ray tube'
_diffrn_source_type              'Bruker IuS 3.0'
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0289P)^2^+1.5131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                8977
_reflns_number_total             10323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00146f3.cif
_cod_data_source_block           dcc_5_21_1_01
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7131278--7131282.cif.
;
_cod_database_code               7131278
_shelx_res_checksum              3305
_shelx_hkl_checksum              55080