Efficient deep red electroluminescence of iridium(iii) complexes with 2,3-diphenylquinoxaline derivatives and tetraphenylimidodiphosphinate
Jing, Yi-Ming; Wang, Fang-Zhou; Zheng, You-Xuan; Zuo, Jing-Lin; Journal of Materials Chemistry C 5 (2017) 3714–; doi:10.1039/C7TC00348J

data_7236714
_publ_section_title
;
 Efficient deep red electroluminescence of iridium(iii) complexes with
 2,3-diphenylquinoxaline derivatives and tetraphenylimidodiphosphinate
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3714
_journal_paper_doi               10.1039/C7TC00348J
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C64 H42 F4 Ir N5 O2 P2'
_chemical_formula_weight         1243.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.214(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0722(14)
_cell_length_b                   15.1646(14)
_cell_length_c                   23.699(2)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.53
_cell_volume                     5412.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39619
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.574
_exptl_absorpt_coefficient_mu    2.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.065
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0369P)^2^+2.4272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7937
_reflns_number_total             9489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc00348j2.cif
_cod_data_source_block           mo_20161130zyxxt_0m_a_sq
_cod_original_cell_volume        5412.7(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7236714
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.541
_shelx_estimated_absorpt_t_max   0.600
_shelx_res_checksum              90152
_shelx_hkl_checksum              12140
_shelx_fab_checksum              61962