Effect of N-heterocyclic carbene in palladium–tin heterobimetallic catalysis: a DFT supported study on the C3–H functionalization of unprotected indoles
Nayak, Mukesh Kumar; Maharana, Rajat Rajiv; Mohanty, Anuradha; Samanta, Kousik; Roy, Sujit; Catalysis Science & Technology 14 (2024) 4674–4683; doi:10.1039/D4CY00224E

data_1572058
_publ_section_title
;
 Effect of N-heterocyclic carbene in palladium--tin heterobimetallic
 catalysis: a DFT supported study on the C3--H functionalization of
 unprotected indoles
;
_journal_issue                   16
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              4674
_journal_page_last               4683
_journal_paper_doi               10.1039/D4CY00224E
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C14 H19 Br Cl6 N2 Pd Sn'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-29 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
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_cell_angle_beta                 106.54(8)
_cell_angle_gamma                97.14(12)
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_cell_length_b                   10.515(19)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.402
_cell_volume                     1231(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0556
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_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18945
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.726
_diffrn_reflns_theta_min         2.402
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.022
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             700
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform'
_refine_diff_density_max         1.476
_refine_diff_density_min         -2.446
_refine_diff_density_rms         0.356
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0598
_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^)+(0.1031P)^2^+6.0808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.2002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3621
_reflns_number_total             5150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cy00224e3.cif
_cod_data_source_block           SRMKN_1191_1_0m_a
_cod_depositor_comments          'Adding full bibliography for 1572058.cif.'
_cod_database_code               1572058
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              91155
_shelx_hkl_checksum              7281