Unexpected reactivity of cyclometalated iridium(III) dimers. Direct synthesis of a mononuclear luminescent complex
Tu, Jing; Veclani, Daniele; Monti, Filippo; Mazzanti, Andrea; Sambri, Letizia; Armaroli, Nicola; Baschieri, Andrea; Dalton Transactions  (2023) –; doi:10.1039/D3DT02689B

data_7713994
_publ_section_title
;
 Unexpected reactivity of cyclometalated iridium(III) dimers. Direct
 synthesis of a mononuclear luminescent complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02689B
_journal_year                    2023
_chemical_formula_sum            'C35 H28 Cl4 Ir N3 O'
_chemical_formula_weight         840.60
_chemical_name_common            'complex A'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             11/29/2017
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-09-17 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                67.451(5)
_cell_angle_beta                 86.387(5)
_cell_angle_gamma                79.182(5)
_cell_formula_units_Z            2
_cell_length_a                   10.884(3)
_cell_length_b                   11.985(3)
_cell_length_c                   14.161(3)
_cell_measurement_reflns_used    791
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      1.72
_cell_volume                     1675.6(7)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1711
_diffrn_reflns_av_unetI/netI     0.1353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18317
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.557
_exptl_absorpt_coefficient_mu    4.336
_exptl_absorpt_correction_T_max  0.337
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       plates
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         2.407
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0620P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4652
_reflns_number_total             5884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02689b2.cif
_cod_data_source_block           iridio
_cod_database_code               7713994
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.246
_shelx_estimated_absorpt_t_max   0.410
_shelx_res_checksum              42280