High-performance yellow- and orange-emitting diodes based on novel sublimable cationic iridium(iii) complexes by ligand control
Ma, Dongxin; Liu, Ruihuan; Qiu, Yong; Duan, Lian; Journal of Materials Chemistry C 6 (2018) 5630–; doi:10.1039/C8TC01566J

data_7237328
_publ_section_title
;
 High-performance yellow- and orange-emitting diodes based on novel
 sublimable cationic iridium(iii) complexes by ligand control
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5630
_journal_paper_doi               10.1039/C8TC01566J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C40 H28 Ir N4, B C24 F20'
_chemical_formula_sum            'C64 H28 B F20 Ir N4'
_chemical_formula_weight         1435.91
_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     heavy
_audit_creation_date             2018-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-04-04 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.23(3)
_cell_angle_beta                 92.79(3)
_cell_angle_gamma                101.64(3)
_cell_formula_units_Z            4
_cell_length_a                   17.421(4)
_cell_length_b                   17.680(4)
_cell_length_c                   18.115(4)
_cell_measurement_temperature    153(2)
_cell_volume                     5446(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47912
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.128
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         19049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1125P)^2^+5.9388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17447
_reflns_number_total             19049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc01566j2.cif
_cod_data_source_block           bww18166
_cod_database_code               7237328
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.748
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49),
 C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C61(H61),
  C62(H62), C63(H63), C64(H64), C67(H67), C68(H68), C69(H69), C70(H70),
 C73(H73), C74(H74), C77(H77), C78(H78), C79(H79), C80(H80), C1(H1), C2(H2),
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
  C15(H15), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
 C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36), C37(H37),
  C38(H38), C39(H39)
;
_shelx_res_checksum              49104
_shelx_hkl_checksum              48039
_olex2_submission_special_instructions 'No special instructions were received'