Synergy of redox-activity and hemilability in thioamidato cobalt(III) complexes for the chemoselective reduction of nitroarenes to anilines: catalytic and mechanistic investigation.
Gioftsidou, Dimitra K.; Kallitsakis, Michael G.; Kavaratzi, Konstantina; Hatzidimitriou, Antonios G.; Terzidis, Michael A.; Lykakis, Ioannis N.; Angaridis, Panagiotis A.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1469–1481; doi:10.1039/d3dt02923a

data_7714803
_publ_section_title
;
 Synergy of redox-activity and hemilability in thioamidato cobalt(III)
 complexes for the chemoselective reduction of nitroarenes to anilines:
 catalytic and mechanistic investigation.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1469
_journal_page_last               1481
_journal_paper_doi               10.1039/d3dt02923a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C30 H24 Co1 N6 P1 S3'
_chemical_formula_sum            'C30 H24 Co N6 P S3'
_chemical_formula_weight         654.67
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2020-04-09 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                97.77(4)
_cell_angle_beta                 94.79(4)
_cell_angle_gamma                113.14(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1905(15)
_cell_length_b                   11.2851(16)
_cell_length_c                   14.0183(19)
_cell_measurement_reflns_used    221
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1452.2(6)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37275
_diffrn_reflns_theta_full        25.222
_diffrn_reflns_theta_max         26.002
_diffrn_reflns_theta_min         1.996
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.0006077
_refine_ls_shift/su_mean         0.0000262
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0876
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0721
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3985
_reflns_number_total             5409
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.89
_oxford_diffrn_Wilson_scale      32.51
_oxford_refine_ls_r_factor_ref   0.0404
_oxford_refine_ls_scale          0.21103(9)
_oxford_reflns_number_all        5391
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d3dt02923a2.cif
_cod_data_source_block           I_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7714799--7714804.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C30 H24 Co1 N6 P1 S3'
_cod_database_code               7714803