Tuning the oxidation potential of 2-phenylpyridine-based iridium complexes to improve the performance of bluish and white OLEDs
Yafei Wang; Ning Sun; Basile F. E. Curchod; Louise Male; Dongge Ma; Jiang Fan; Yu Liu; Weiguo Zhu; Etienne Baranoff; Journal of Materials Chemistry C 4 (2016) 3738–3746; doi:10.1039/C5TC02355F

data_7234711
_publ_section_title
;
 Tuning the oxidation potential of 2-phenylpyridine-based iridium
 complexes to improve the performance of bluish and white OLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3738
_journal_page_last               3746
_journal_paper_doi               10.1039/C5TC02355F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C34 H28 F4 Ir N3 O4, 2(C H Cl3)'
_chemical_formula_sum            'C36 H30 Cl6 F4 Ir N3 O4'
_chemical_formula_weight         1049.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 111.640(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2797(2)
_cell_length_b                   31.1640(5)
_cell_length_c                   11.8865(2)
_cell_measurement_reflns_used    10372
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.3390
_cell_measurement_theta_min      4.1840
_cell_volume                     3883.86(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0589814000
_diffrn_orient_matrix_UB_12      0.0302799000
_diffrn_orient_matrix_UB_13      0.0675484000
_diffrn_orient_matrix_UB_21      0.0889511000
_diffrn_orient_matrix_UB_22      0.0363472000
_diffrn_orient_matrix_UB_23      -0.0084015000
_diffrn_orient_matrix_UB_31      -0.1009756000
_diffrn_orient_matrix_UB_32      0.0143108000
_diffrn_orient_matrix_UB_33      -0.1217423000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16480
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_min         2.836
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.002
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.1728
_exptl_crystal_size_mid          0.1112
_exptl_crystal_size_min          0.0814
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+10.2180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6961
_reflns_number_total             7680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-3738.cif
_cod_data_source_block           W1
_cod_original_cell_volume        3883.88(13)
_cod_database_code               7234711
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C101(H101), C201(H201)
2.b Secondary CH2 refined with riding coordinates:
 C112(H11A,H11B), C212(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C19(H19), C111(H111), C25(H25), C27(H27), C29(H29),
 C211(H211), C32(H32), C33(H33), C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C113(H11C,H11D,H11E), C114(H11F,H11G,H11H), C213(H21C,H21D,H21E), C214(H21F,
 H21G,H21H)
;