Homoleptic Tris-Cyclometalated Iridium Complexes with Substituted o-Carboranes: Green Phosphorescent Emitters for Highly Efficient Solution-Processed Organic Light-Emitting Diodes.
Kim, Yejin; Park, Sunghee; Lee, Young Hoon; Jung, Jaehoon; Yoo, Seunghyup; Lee, Min Hyung; Inorganic chemistry 55 (2016) 909–917; doi:10.1021/acs.inorgchem.5b02444

data_4344601
_publ_section_title
;
 Homoleptic Tris-Cyclometalated Iridium Complexes with Substituted
 o-Carboranes: Green Phosphorescent Emitters for Highly Efficient
 Solution-Processed Organic Light-Emitting Diodes.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              909
_journal_page_last               917
_journal_paper_doi               10.1021/acs.inorgchem.5b02444
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         C39H54B30IrN3
_chemical_formula_sum            'C41 H58 B30 Cl4 Ir N3'
_chemical_formula_weight         1251.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.622(3)
_cell_length_b                   29.108(6)
_cell_length_c                   29.170(6)
_cell_measurement_reflns_used    177159
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.55
_cell_measurement_theta_min      0.36
_cell_volume                     11561(4)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.62998
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_laue_measured_fraction_full 0.967
_diffrn_reflns_laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            59559
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        22.209
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.573
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       needle
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.243
_refine_diff_density_min         -2.799
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         30976
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.999
_reflns_friedel_fraction_full    0.967
_reflns_friedel_fraction_max     0.953
_reflns_number_gt                28679
_reflns_number_total             30976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02444_si_002.cif
_cod_data_source_block           3a
_cod_database_code               4344601
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              65229
_shelx_hkl_checksum              47273