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_1575739
_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            'C21 H38 Cl Ir N4 O P2'
_chemical_formula_weight         652.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 104.871(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.870(3)
_cell_length_b                   8.037(3)
_cell_length_c                   14.993(4)
_cell_measurement_reflns_used    9191
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.28
_cell_volume                     1266.0(7)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0078
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55282
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.064
_diffrn_reflns_theta_max         25.064
_diffrn_reflns_theta_min         3.280
_exptl_absorpt_coefficient_mu    5.525
_exptl_absorpt_correction_T_max  0.4899
_exptl_absorpt_correction_T_min  0.3447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0131
_refine_ls_R_factor_gt           0.0125
_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^)+(0.0104P)^2^+2.0428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0307
_refine_ls_wR_factor_ref         0.0310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2141
_reflns_number_total             2230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03892h2.cif
_cod_data_source_block           mo_o24_AA2zr_0m_a
_cod_depositor_comments
'Adding full bibliography for 1575739--1575741.cif.'
_cod_original_cell_volume        1266.1(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575739
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.363
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              95960