Efficient green photoluminescence and electroluminescence of iridium complexes with high electron mobility.
Han, Hua-Bo; Wu, Zheng-Guang; Yan, Zhi-Ping; Zhao, Yue; Zheng, You-Xuan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16543–16550; doi:10.1039/c8dt02961j

data_7047914
_publ_section_title
;
 Efficient green photoluminescence and electroluminescence of iridium
 complexes with high electron mobility.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16543
_journal_page_last               16550
_journal_paper_doi               10.1039/c8dt02961j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C38 H19 F12 Ir N6 O2'
_chemical_formula_sum            'C38 H19 F12 Ir N6 O2'
_chemical_formula_weight         1011.81
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-19 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                77.2170(10)
_cell_angle_beta                 76.3170(10)
_cell_angle_gamma                81.2300(10)
_cell_formula_units_Z            4
_cell_length_a                   11.3342(4)
_cell_length_b                   15.8645(6)
_cell_length_c                   21.0886(8)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.20
_cell_volume                     3572.9(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33189
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    3.846
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960.0
_refine_diff_density_max         1.759
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         16806
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+1.8808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                13088
_reflns_number_total             16806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02961j2.cif
_cod_data_source_block           2_a
_cod_depositor_comments
'Adding full bibliography for 7047914--7047915.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7047914