Nucleophilic reactivity of a mononuclear cobalt(iii)-bis(tert-butylperoxo) complex.
Shin, Bongki; Park, Younwoo; Jeong, Donghyun; Cho, Jaeheung; Chemical communications (Cambridge, England) 56 (2020) 9449–9452; doi:10.1039/d0cc03385e

data_7126871
_publ_section_title
;
 Nucleophilic reactivity of a mononuclear
 cobalt(iii)-bis(tert-butylperoxo) complex.
;
_journal_issue                   66
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9449
_journal_page_last               9452
_journal_paper_doi               10.1039/d0cc03385e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C21 H36 Cl Co N6 O6 S'
_chemical_formula_weight         595.00
_chemical_name_common            '[Co(Me3-TPDAP)(SCN)(OOtBu)](ClO4)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-04-01 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.177(7)
_cell_length_b                   17.401(12)
_cell_length_c                   33.72(3)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    293.(2)
_cell_measurement_theta_max      24.0466
_cell_measurement_theta_min      2.9525
_cell_volume                     5385(7)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2317
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            128191
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light purple'
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0771
_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^)+(0.0204P)^2^+35.1127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                3179
_reflns_number_total             4738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03385e2.cif
_cod_data_source_block           BML347
_cod_depositor_comments
'Adding full bibliography for 7126870--7126872.cif.'
_cod_original_cell_volume        5385.(7)
_cod_database_code               7126871
_shelx_res_checksum              47132
_shelx_hkl_checksum              88217