Sequential one-pot <i>N</i>-alkylation and aminocarbonylation of primary amines catalyzed by heterobimetallic Ir/Pd complexes.
Abdolrahimi, Amin; Woite, Philipp; Kretschmar, Konrad; Roemelt, Michael; Braun, Thomas; He, Ouchan; Chemical science 16 (2025) 19414–19422; doi:10.1039/d5sc03892h

data_1575741
_publ_section_title
;
 Sequential one-pot <i>N</i>-alkylation and aminocarbonylation of primary
 amines catalyzed by heterobimetallic Ir/Pd complexes.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              19414
_journal_page_last               19422
_journal_paper_doi               10.1039/d5sc03892h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C34.93 H30 Cl1.07 Ir N2 O0.93 P2'
_chemical_formula_weight         784.70
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-10 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4799(9)
_cell_length_b                   16.3925(9)
_cell_length_c                   21.6284(13)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.21
_cell_volume                     6197.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            335234
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.967
_diffrn_reflns_theta_min         1.946
_exptl_absorpt_coefficient_mu    4.535
_exptl_absorpt_correction_T_max  0.4917
_exptl_absorpt_correction_T_min  0.3972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3090
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.101
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+29.7642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5706
_reflns_number_total             7451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03892h2.cif
_cod_data_source_block           mo_o24_AA1CH2_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1575739--1575741.cif.'
_cod_database_code               1575741
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.808
_shelx_res_checksum              29377