Efficient narrowband yellow organic light-emitting diodes based on iridium(III) complexes with the rigid indolo[3,2,1-<i>jk</i>]carbazole unit.
Liu, Qi-Ming; Liu, Xiao-Jia; Zhong, Xiao-Sheng; Huo, Zhong-Zhong; Shen, Zhen; Zheng, You-Xuan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12199–12207; doi:10.1039/d4dt01018c

data_7716460
_publ_section_title
;
 Efficient narrowband yellow organic light-emitting diodes based on
 iridium(III) complexes with the rigid indolo[3,2,1-<i>jk</i>]carbazole
 unit.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12199
_journal_page_last               12207
_journal_paper_doi               10.1039/d4dt01018c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C61 H45 Ir N4 O2 S2'
_chemical_formula_sum            'C61 H45 Ir N4 O2 S2'
_chemical_formula_weight         1122.33
_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     iterative
_audit_creation_date             2024-03-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-03-28 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                89.937(3)
_cell_angle_beta                 85.461(3)
_cell_angle_gamma                81.121(2)
_cell_formula_units_Z            4
_cell_length_a                   16.2630(8)
_cell_length_b                   16.9870(9)
_cell_length_c                   21.3893(11)
_cell_measurement_reflns_used    9088
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.90
_cell_measurement_theta_min      3.12
_cell_volume                     5819.5(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_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            85178
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.980
_diffrn_reflns_theta_min         1.803
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5926
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0950 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.7895.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.991
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         21110
_refine_ls_number_restraints     966
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+4.2739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16369
_reflns_number_total             21110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01018c2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7716460--7716461.cif.'
_cod_database_code               7716460
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.715
_shelx_estimated_absorpt_t_min   0.633
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29),
  C30(H30), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C49(H49),
 C57(H57), C58(H58), C59(H59), C60(H60), C63(H63), C64(H64), C65(H65), C66(H66),
  C70(H70), C76(H76), C77(H77), C78(H78), C79(H79), C83(H83), C84(H84),
 C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C94(H94), C95(H95),
  C96(H96), C97(H97), C104(H104), C108(H108), C109(H109), C110(H110),
 C111(H111), C117(H117)
3.b Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c), C52(H52a,H52b,
 H52c), C53(H53a,H53b,H53c), C54(H54a,H54b,H54c), C112(H11a,H11b,H11c),
 C113(H11d,H11e,H11f), C115(H11g,H11h,H11i), C120(H12a,H12b,H12c), C121(H12d,
 H12e,H12f), C122(H12g,H12h,H12i)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'