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_7237513
_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         'C49 H34 Cl2 F3 Ir N2 O6 S3'
_chemical_formula_sum            'C49 H34 Cl2 F3 Ir N2 O6 S3'
_chemical_formula_weight         1163.06
_chemical_name_common            C17
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-31 deposited with the CCDC.
2018-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                86.550(15)
_cell_angle_beta                 82.304(14)
_cell_angle_gamma                75.731(15)
_cell_formula_units_Z            4
_cell_length_a                   13.947(6)
_cell_length_b                   16.406(7)
_cell_length_c                   20.411(8)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.707
_cell_measurement_theta_min      2.357
_cell_volume                     4484(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker)'
_computing_data_collection       'APEX2 v2011 .2-0 (Bruker)'
_computing_data_reduction        'SAINT V8.34A (Bruker)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'KAPPA APEX2 QUAZAR Mo, Bruker'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1760
_diffrn_reflns_av_unetI/netI     0.1218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            185209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.719
_diffrn_reflns_theta_min         1.007
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.165
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5593
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.270
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1258
_refine_ls_number_reflns         18563
_refine_ls_number_restraints     1445
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0656
_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^)+40.0075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11797
_reflns_number_total             18563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc04321c2.cif
_cod_data_source_block           shelxl_CCDC3
_cod_database_code               7237513
_shelx_estimated_absorpt_t_min   0.631
_shelx_estimated_absorpt_t_max   0.939
_shelxl_version_number           2014-3
_shelx_res_checksum              73165
_shelx_hkl_checksum              31080