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_1557594
_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            'C16 H22 Cl2 Co N4 O4'
_chemical_formula_weight         464.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 110.045(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5079(7)
_cell_length_b                   32.3832(14)
_cell_length_c                   13.8528(12)
_cell_measurement_reflns_used    4656
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.249
_cell_measurement_theta_min      3.240
_cell_volume                     4006.9(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.591
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.591
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8280
_diffrn_reflns_point_group_measured_fraction_full 0.591
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         23.249
_diffrn_reflns_theta_min         3.240
_exptl_absorpt_coefficient_mu    1.152
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       cube
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0474P)^2^+5.4415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3885
_reflns_number_total             4656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cy02601k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 1557594--1557597.cif.

 Adding full bibliography for 1557594--1557597.cif.
;
_cod_original_cell_volume        4006.9(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557594
_shelxl_version_number           2013-4
_shelx_res_checksum              40048