Monoradical-Containing Four-Coordinate Co(III) Complexes: Homolytic S-S, Se-Se Bond Cleavage and Catalytic Isocyanate to Urea Conversion Under Sunlight
Mukherjee, Chandan; Paul, Ganesh Chandra; Ghorai, Samir; Chem. Commun.  (2017) –; doi:10.1039/C7CC03486E

data_7120307
_publ_section_title
;
 Monoradical-Containing Four-Coordinate Co(III) Complexes: Homolytic S-S,
 Se-Se Bond Cleavage and Catalytic Isocyanate to Urea Conversion Under
 Sunlight
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03486E
_journal_year                    2017
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C48 H59 Co N2 O2 S'
_chemical_formula_sum            'C48 H59 Co N2 O2 S'
_chemical_formula_weight         786.96
_chemical_name_systematic        Unknown
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-04 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                99.892(6)
_cell_angle_beta                 113.792(4)
_cell_angle_gamma                102.214(6)
_cell_formula_units_Z            2
_cell_length_a                   12.6348(9)
_cell_length_b                   14.2874(18)
_cell_length_c                   14.4663(10)
_cell_measurement_reflns_used    27091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      1.82
_cell_volume                     2236.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29018
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method 'Ether acetonitrile solvent mixture'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+1.2873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                3934
_reflns_number_total             7088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc03486e2.cif
_cod_data_source_block           platon
_cod_database_code               7120307