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_7233608
_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 H19 F10 Ir N4 O2'
_chemical_formula_sum            'C38 H19 F10 Ir N4 O2'
_chemical_formula_weight         945.79
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 76.233(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.344(9)
_cell_length_b                   15.541(7)
_cell_length_c                   11.071(5)
_cell_measurement_temperature    296(2)
_cell_volume                     3567(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1248
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.836
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.434
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+17.9381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                4356
_reflns_number_total             6272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-1116-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7233608