Substituents engineered deep-red to near-infrared phosphorescence from tris-heteroleptic iridium(iii) complexes for solution processable red-NIR organic light-emitting diodes
Kim, Hae Un; Sohn, Sunyoung; Choi, Wanuk; Kim, Minjun; Ryu, Seung Un; Park, Taiho; Jung, Sungjune; Bejoymohandas, K. S.; Journal of Materials Chemistry C 6 (2018) 10640–; doi:10.1039/C8TC04321C

data_7237510
_publ_section_title
;
 Substituents engineered deep-red to near-infrared phosphorescence from
 tris-heteroleptic iridium(iii) complexes for solution processable red-NIR
 organic light-emitting diodes
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10640
_journal_paper_doi               10.1039/C8TC04321C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C45.12 H29 Cl2.30 F3 Ir N2 O2 S3'
_chemical_formula_sum            'C45.12 H29 Cl2.3 F3 Ir N2 O2 S3'
_chemical_formula_weight         1057.10
_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
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-05 deposited with the CCDC.
2018-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.243(3)
_cell_length_b                   16.245(3)
_cell_length_c                   20.886(4)
_cell_measurement_reflns_used    39298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.999
_cell_measurement_theta_min      2.052
_cell_volume                     4264.3(17)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.785
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MX225-HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.900
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.785
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20693
_diffrn_reflns_point_group_measured_fraction_full 0.785
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        32.684
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.052
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    3.472
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2082
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.969
_refine_diff_density_min         -4.301
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         6068
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1904P)^2^+4.7120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2519
_refine_ls_wR_factor_ref         0.2617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5130
_reflns_number_total             6068
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc04321c2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        4264.3(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C45.12 H29 Cl2.30 F3 Ir N2 O2 S3'
_cod_database_code               7237510
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.934
_shelxl_version_number           2014-3
_shelx_res_checksum              12544
_shelx_hkl_checksum              9885