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_7237733
_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         'C26 H21 Ir N7, C32 H12 B F24'
_chemical_formula_sum            'C58 H33 B F24 Ir N7'
_chemical_formula_weight         1486.92
_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     dual
_audit_creation_date             2017-11-28
_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                69.85(3)
_cell_angle_beta                 89.40(3)
_cell_angle_gamma                89.17(3)
_cell_formula_units_Z            4
_cell_length_a                   17.542(4)
_cell_length_b                   18.562(4)
_cell_length_c                   18.887(4)
_cell_measurement_reflns_used    17604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      1.1484
_cell_volume                     5773(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.0499
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71313
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         1.148
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_refine_diff_density_max         3.213
_refine_diff_density_min         -4.154
_refine_diff_density_rms         0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1639
_refine_ls_number_reflns         26352
_refine_ls_number_restraints     2281
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.1026
_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^)+(0.1656P)^2^+49.7430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2821
_refine_ls_wR_factor_ref         0.3096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24108
_reflns_number_total             26352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00465c2.cif
_cod_data_source_block           bww17506
_cod_database_code               7237733
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   1.0000
_shelx_estimated_absorpt_t_min   0.6881
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-C00R
 1.5 with sigma of 0.02
3. 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
4.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00C(H00C), C00K(H00K), C00O(H00O), C00Q(H00Q), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012), C019(H019),
 C01F(H01F), C01G(H01G), C01N(H01N), C01Q(H01Q), C01S(H01S), C01U(H01U),
 C01V(H01V), C021(H021), C022(H022), C024(H024), C027(H027), C02A(H02A),
 C02G(H02G), C02J(H02J), C02L(H02L), C02P(H02P), C02Q(H02Q), C030(H030),
 C034(H034), C038(H038), C039(H039), C03G(H03G), C03J(H03J), C03O(H03O),
 C03S(H03S), C03T(H03T), C03U(H03U), C03X(H03X), C03Y(H03Y), C03Z(H03Z),
 C041(H041), C043(H043), C046(H046), C047(H047), C048(H048), C049(H049),
 C04B(H04B), C04C(H04C), C04G(H04G), C04I(H04I), C04M(H04M), C04O(H04O),
 C04P(H04P), C04R(H04R), C04S(H04S), C04T(H04T), C04U(H04U), C04V(H04V),
 C04X(H04X), C04Y(H04Y), C04Z(H04Z), C051(H051), C055(H055), C056(H056)
;
_olex2_submission_special_instructions 'No special instructions were received'