Efficient and Reusable Catalysis of Benzylic C-H Oxidation over Layered [Co5(OH)6]4+ Derivatives
Ma, Wen; Peng, Chengdong; Song, Xueling; Zhang, Lu; Fei, Honghan; Chemical Communications  (2022) –; doi:10.1039/D2CC02424A

data_7130311
_publ_section_title
;
 Efficient and Reusable Catalysis of Benzylic C-H Oxidation over Layered
 [Co5(OH)6]4+ Derivatives
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02424A
_journal_year                    2022
_chemical_formula_sum            'C6 H11 Co2.5 O7'
_chemical_formula_weight         342.47
_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_creation_method           SHELXL-97
_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                83.368(5)
_cell_angle_beta                 80.845(4)
_cell_angle_gamma                73.214(4)
_cell_formula_units_Z            2
_cell_length_a                   6.388(3)
_cell_length_b                   6.990(3)
_cell_length_c                   11.658(5)
_cell_measurement_temperature    293(2)
_cell_volume                     490.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1429
_diffrn_reflns_av_sigmaI/netI    0.1838
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3084
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    4.210
_exptl_absorpt_correction_T_max  0.9205
_exptl_absorpt_correction_T_min  0.3649
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             341
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.503
_refine_diff_density_min         -2.063
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       0.003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          1.014
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+1.8833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                1384
_reflns_number_total             2148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cc02424a2.cif
_cod_data_source_block           a
_cod_original_formula_sum        'C6 H11 Co2.50 O7'
_cod_database_code               7130311