Cobalt catalysed cross-dehydrogenative coupling of indoles: a photoinduced ligand to metal charge transfer process.
Chakrabortty, Gopal; Pratim Sen, Partha; Raha Roy, Sudipta; Chemical communications (Cambridge, England) 61 (2025) 1898–1901; doi:10.1039/d4cc05192k

data_7134044
_publ_section_title
;
 Cobalt catalysed cross-dehydrogenative coupling of indoles: a
 photoinduced ligand to metal charge transfer process.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1898
_journal_page_last               1901
_journal_paper_doi               10.1039/d4cc05192k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C2.71 H2.12 N0.24 O0.12'
_chemical_formula_weight         39.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-09-30 deposited with the CCDC.	2024-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.060(2)
_cell_angle_gamma                90
_cell_formula_units_Z            34
_cell_length_a                   14.0903(8)
_cell_length_b                   10.8057(6)
_cell_length_c                   11.6002(6)
_cell_measurement_reflns_used    6187
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.58
_cell_volume                     1720.51(16)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42311
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.840
_diffrn_reflns_theta_max         24.840
_diffrn_reflns_theta_min         2.399
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0430P)^2^+0.6364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2434
_reflns_number_total             2964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05192k2.cif
_cod_data_source_block           GC_IND_0ma_a
_cod_depositor_comments          'Adding full bibliography for 7134044.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7134044
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              62529
_shelx_hkl_checksum              10282