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_7237327
_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         '2(C20 H14 Ir0.5 N2), C32 H12 B F24'
_chemical_formula_sum            'C72 H40 B F24 Ir N4'
_chemical_formula_weight         1620.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-14 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.689(5)
_cell_length_b                   18.782(4)
_cell_length_c                   25.868(5)
_cell_measurement_reflns_used    19894
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.5265
_cell_volume                     12962(4)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0736
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40107
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.326
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.338
_refine_diff_density_min         -3.819
_refine_diff_density_rms         0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         11346
_refine_ls_number_restraints     1272
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.1127
_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^)+(0.1703P)^2^+405.4983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3028
_refine_ls_wR_factor_ref         0.3386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10070
_reflns_number_total             11346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc01566j2.cif
_cod_data_source_block           bww17569
_cod_original_cell_volume        12962(5)
_cod_database_code               7237327
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.765
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C44(H44), C46(H46), C50(H50),
  C52(H52), C54(H54), C58(H58), C60(H60), C62(H62), C66(H66), C68(H68), C70(H70)
;
_olex2_submission_special_instructions 'No special instructions were received'