Color Tuning of Efficient Electroluminescence in the Blue and Green Regions Using Heteroleptic Iridium Complexes with 2-Phenoxyoxazole Ancillary Ligands
Benjamin, Helen; Liang, Jie; Liu, Yu; Geng, Yun; Liu, Xingman; Zhu, Dongxia; Batsanov, Andrei S.; Bryce, Martin R.; Organometallics  (2017) –; doi:10.1021/acs.organomet.7b00161

data_4087258
_publ_section_title
;
 Color Tuning of Efficient Electroluminescence in the Blue and Green
 Regions Using Heteroleptic Iridium Complexes with 2-Phenoxyoxazole
 Ancillary Ligands
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/acs.organomet.7b00161
_journal_year                    2017
_chemical_formula_moiety         'C31 H20 F4 Ir N3 O2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C31.5 H21 Cl F4 Ir N3 O2'
_chemical_formula_weight         777.16
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-09-28
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.302(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.3108(14)
_cell_length_b                   15.9429(14)
_cell_length_c                   14.7716(10)
_cell_measurement_reflns_used    7110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.075
_cell_measurement_theta_min      2.554
_cell_volume                     5495.1(7)
_computing_cell_refinement       'SAINT V8.18C (Bruker, 2013)'
_computing_data_collection       APEX2
_computing_data_reduction        'SAINT V8.18C (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2014/7 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'SIR2002 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         1.547
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.020
_exptl_absorpt_correction_T_max  0.4286
_exptl_absorpt_correction_T_min  0.1517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS-2009/1 (Bruker) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0364 after correction, on
8684 reflections employed for parameter determination.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0340P)^2^+1.9230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3983
_reflns_number_total             4876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00161_si_002.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C31.50 H21 Cl F4 Ir N3 O2'
_cod_database_code               4087258
_shelx_estimated_absorpt_t_max   0.465
_shelx_estimated_absorpt_t_min   0.391
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'