On-complex three-component cascade reactions involving phosphorescent cyclometalated Ir(iii) chloro-isocyanide complexes, nitriles, and propylamine
Phan, Son N. T.; Dang, Vinh Q.; Teets, Thomas S.; Chemical Science  (2026) –; doi:10.1039/D6SC00822D

data_1576960
_publ_section_title
;
 On-complex three-component cascade reactions involving phosphorescent
 cyclometalated Ir(iii) chloro-isocyanide complexes, nitriles, and
 propylamine.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              9591
_journal_page_last               9599
_journal_paper_doi               10.1039/d6sc00822d
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C32 H34 Cl4 F10 Ir N4 P'
_chemical_formula_weight         1029.60
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-12-24 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   13.3648(4)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.10
_cell_volume                     3877.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0658
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25399
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
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_exptl_absorpt_coefficient_mu    3.838
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.997
_refine_diff_density_min         -2.215
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8850
_refine_ls_number_restraints     551
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0809P)^2^+14.6749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7612
_reflns_number_total             8850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00822d2.cif
_cod_data_source_block           F2ppy-tBu-NH2Pr
_cod_depositor_comments
'Adding full bibliography for 1576959--1576965.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576960
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.347
_shelx_estimated_absorpt_t_max   0.749
_shelx_res_checksum              27288