Single-step benzene hydroxylation by cobalt(ii) catalysts via a cobalt(iii)-hydroperoxo intermediate
Anandababu, Karunanithi; Muthuramalingam, Sethuraman; Velusamy, Marappan; Mayilmurugan, Ramasamy; Catalysis Science & Technology 10 (2020) 2540–2548; doi:10.1039/C9CY02601K

data_1557597
_publ_section_title
;
 Single-step benzene hydroxylation by cobalt(ii) catalysts via a
 cobalt(iii)-hydroperoxo intermediate
;
_journal_issue                   8
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              2540
_journal_page_last               2548
_journal_paper_doi               10.1039/C9CY02601K
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C43 H46 B Cl Co N4'
_chemical_formula_weight         724.03
_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   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-09-18 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.025(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0327(9)
_cell_length_b                   10.7162(6)
_cell_length_c                   22.6792(12)
_cell_measurement_reflns_used    7590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      3.178
_cell_volume                     3725.7(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  EOS,GEMINI
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13959
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.178
_exptl_absorpt_coefficient_mu    0.569
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       needle
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0447P)^2^+0.5046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5382
_reflns_number_total             7590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cy02601k2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
;Adding full bibliography for 1557594--1557597.cif.

 Adding full bibliography for 1557594--1557597.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557597
_shelxl_version_number           2013-4
_shelx_res_checksum              8627