Three types of charged ligand-based neutral phosphorescent iridium(iii) complexes featuring nido-carborane: synthesis, structures, and solution processed organic light-emitting diode applications
Li, Qiuxia; Shi, Chao; Huang, Manli; Zhang, Xinghua; Sun, Fangxiang; Zheng, Ying; Yan, Hong; Yang, Chuluo; Yuan, Aihua; Dalton Transactions  (2021) –; doi:10.1039/D1DT02990H

data_7708694
_publ_section_title
;
 Three types of charged ligand-based neutral phosphorescent iridium(iii)
 complexes featuring nido-carborane: synthesis, structures, and solution
 processed organic light-emitting diode applications
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02990H
_journal_year                    2021
_chemical_formula_sum            'C39 H49 B9 Cl9 Ir N4'
_chemical_formula_weight         1182.38
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-07-07 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                97.7010(10)
_cell_angle_beta                 91.0150(10)
_cell_angle_gamma                98.2510(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0398(7)
_cell_length_b                   13.8768(9)
_cell_length_c                   18.2289(12)
_cell_measurement_reflns_used    9622
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.26
_cell_volume                     2488.9(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18608
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.128
_exptl_absorpt_coefficient_mu    3.200
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8615
_refine_ls_number_restraints     750
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0816P)^2^+6.3747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7914
_reflns_number_total             8615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02990h2.cif
_cod_data_source_block           Ir1
_cod_database_code               7708694
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.062
_shelx_estimated_absorpt_t_max   0.085
_shelx_res_checksum              92859
_shelx_hkl_checksum              30193