Syntheses, photoluminescence and electroluminescence of four heteroleptic iridium complexes with 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-phenol derivatives as ancillary ligands
Hong-Yan Li; Tian-Yi Li; Ming-Yu Teng; Qiu-Lei Xu; Song Zhang; Yi-Ming Jin; Xuan Liu; You-Xuan Zheng; Jing-Lin Zuo; Journal of Materials Chemistry C 2 (2014) 1116–1124; doi:10.1039/C3TC31915F

data_7233607
_publ_section_title
;
 Syntheses, photoluminescence and electroluminescence of four heteroleptic
 iridium complexes with 2-(5-phenyl-1,3,4-oxadiazol-2-yl)-phenol
 derivatives as ancillary ligands
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1116
_journal_page_last               1124
_journal_paper_doi               10.1039/C3TC31915F
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C38 H23 F6 Ir N4 O2'
_chemical_formula_sum            'C38 H23 F6 Ir N4 O2'
_chemical_formula_weight         873.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.2090(10)
_cell_angle_beta                 108.3910(10)
_cell_angle_gamma                110.0690(10)
_cell_formula_units_Z            4
_cell_length_a                   12.9055(5)
_cell_length_b                   15.0122(5)
_cell_length_c                   20.3242(7)
_cell_measurement_temperature    296(2)
_cell_volume                     3461.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21314
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    3.929
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.487
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         13551
_refine_ls_number_restraints     616
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                9220
_reflns_number_total             13551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-1116-1.cif
_cod_data_source_block           2
_cod_database_code               7233607