High-efficiency blue‒green electroluminescence from sublimable cationic iridium(iii) complexes with a pyrazole-type ligand
Zhang, Chen; Ma, Dongxin; Liu, Ruihuan; Duan, Lian; Journal of Materials Chemistry C 7 (2019) 3503–; doi:10.1039/C9TC00465C

data_7237734
_publ_section_title
;
 High-efficiency blue--green electroluminescence from sublimable cationic
 iridium(iii) complexes with a pyrazole-type ligand
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3503
_journal_paper_doi               10.1039/C9TC00465C
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '2(C32 H25 Ir N7), 2(C32 H12 B F24), C3 H6 O'
_chemical_formula_sum            'C131 H80 B2 F48 Ir2 N14 O'
_chemical_formula_weight         3184.11
_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     dual
_audit_creation_date             2017-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-27 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.096(5)
_cell_length_b                   17.106(3)
_cell_length_c                   31.460(6)
_cell_measurement_reflns_used    41297
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      0.6498
_cell_volume                     12916(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1019
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            72652
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.022
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       needle
_exptl_crystal_F_000             6272
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.481
_refine_diff_density_min         -2.596
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1785
_refine_ls_number_reflns         22684
_refine_ls_number_restraints     2460
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.1240
_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^)+(0.1516P)^2^+178.2426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.3465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18579
_reflns_number_total             22684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00465c2.cif
_cod_data_source_block           bww17585
_cod_original_cell_volume        12915(5)
_cod_database_code               7237734
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.937
_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 0.01
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:
 C76(H76), C106(H106), C98(H98), C28(H28), C70(H70), C114(H114), C86(H86),
 C126(H126), C74(H74), C84(H84), C118(H118), C20(H20), C94(H94), C66(H66),
 C30(H30), C110(H110), C102(H102), C16(H16), C22(H22), C90(H90), C34(H34),
 C122(H122), C100(H100), C29(H29), C82(H82), C35(H35), C116(H116), C108(H108),
 C39(H39), C60(H60), C17(H17), C68(H68), C92(H92), C32(H32), C3(H3), C31(H31),
 C25(H25), C33(H33), C78(H78), C124(H124), C14(H14), C1(H1), C5(H5), C7(H7),
 C55(H55), C2(H2), C15(H15), C21(H21), C40(H40), C64(H64), C26(H26), C38(H38),
 C52(H52), C37(H37), C56(H56), C19(H19), C57(H57), C49(H49), C42(H42), C8(H8),
 C12(H12), C58(H58), C51(H51), C47(H47), C48(H48), C61(H61), C11(H11), C46(H46),
  C6(H6), C10(H10), C63(H63), C44(H44), C43(H43), C62(H62)
3.b Idealised Me refined as rotating group:
 C129(H12A,H12B,H12C), C131(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'