Photoluminescence and electroluminescence of deep red iridium(iii) complexes with 2,3-diphenylquinoxaline derivatives and 1,3,4-oxadiazole derivatives ligands
Jing, Yi-Ming; Zheng, You-Xuan; RSC Adv. 7 (2017) 37021–; doi:10.1039/C7RA05530G

data_7228790
_publ_section_title
;
 Photoluminescence and electroluminescence of deep red iridium(iii)
 complexes with 2,3-diphenylquinoxaline derivatives and 1,3,4-oxadiazole
 derivatives ligands
;
_journal_issue                   59
_journal_name_full               'RSC Adv.'
_journal_page_first              37021
_journal_paper_doi               10.1039/C7RA05530G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C54 H31 F4 Ir N6 O2'
_chemical_formula_sum            'C54 H31 F4 Ir N6 O2'
_chemical_formula_weight         1064.05
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2017-03-01 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 135.639(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.928(10)
_cell_length_b                   18.643(6)
_cell_length_c                   22.998(8)
_cell_measurement_reflns_used    4554
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.372
_cell_measurement_theta_min      2.185
_cell_volume                     8972(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0696
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30648
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.761
_diffrn_reflns_theta_min         1.463
_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             4208
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6802
_reflns_number_total             10389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra05530g2.cif
_cod_data_source_block           20170104zyx_xp_0m
_cod_database_code               7228790
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C25(H25), C2(H2), C4(H4), C39(H39), C38(H38), C45(H45), C24(H24),
 C34(H34), C43(H43), C42(H42), C22(H22), C30(H30), C44(H44), C14(H14), C19(H19),
  C16(H16), C10(H10), C18(H18), C11(H11), C17(H17), C37(H37), C50(H50),
 C52(H52), C54(H54), C53(H53), C51(H51), C36(H36), C13(H13), C33(H33), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'