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_1557596
_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            'C41 H44 B Cl Co N4'
_chemical_formula_weight         697.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-09-18 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8205(9)
_cell_length_b                   14.0434(11)
_cell_length_c                   26.706(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3683.1(5)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.925
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7559
_diffrn_reflns_point_group_measured_fraction_full 0.746
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.648
_exptl_absorpt_coefficient_mu    0.573
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1468
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 1285 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.061(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1694P)^2^+0.1413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2458
_reflns_Friedel_coverage         0.430
_reflns_Friedel_fraction_full    0.517
_reflns_Friedel_fraction_max     0.508
_reflns_number_gt                4759
_reflns_number_total             5588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cy02601k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;Adding full bibliography for 1557594--1557597.cif.

 Adding full bibliography for 1557594--1557597.cif.
;
_cod_database_code               1557596
_shelxl_version_number           2014/6
_shelx_res_checksum              36851