Regiospecific arene C-H self-hydroxylation in pentadentate ligand <i>via</i> activation of atmospheric dioxygen utilizing Co(II) precursors under ambient reaction conditions: experimental and DFT optimized studies.
Kukreti, Prashant; Chauhan, Rahul; Hitomi, Yutaka; Ghosh, Kaushik; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7707–7717; doi:10.1039/d4dt03244f

data_7718518
_publ_section_title
;
 Regiospecific arene C-H self-hydroxylation in pentadentate ligand
 <i>via</i> activation of atmospheric dioxygen utilizing Co(II) precursors
 under ambient reaction conditions: experimental and DFT optimized
 studies.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7707
_journal_page_last               7717
_journal_paper_doi               10.1039/d4dt03244f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C26 H22 Co N6 O2, Cl O4'
_chemical_formula_sum            'C26 H22 Cl Co N6 O6'
_chemical_formula_weight         608.87
_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     dual
_audit_creation_date             2024-03-06
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2024-05-18 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                88.409(2)
_cell_angle_beta                 81.453(2)
_cell_angle_gamma                79.100(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3792(4)
_cell_length_b                   11.2793(6)
_cell_length_c                   13.4979(7)
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.73
_cell_volume                     1238.78(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53111
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         1.526
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_correction_T_min  0.5234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1257 before and 0.0643 after correction. The Ratio of minimum to maximum transmission is 0.8088. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic yellowish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0377P)^2^+1.4983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5434
_reflns_number_total             6135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03244f2.cif
_cod_data_source_block           kg_pk_192_meoh_0053_0m_a
_cod_depositor_comments
'Adding full bibliography for 7718518--7718519.cif.'
_cod_database_code               7718518
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.761
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C21(H21A,H21B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'