Increased phosphorescent quantum yields of cationic iridium(III) complexes by wisely controlling the counter anions
Dongxin Ma; Lian Duan; Yongge Wei; Lei He; Liduo Wang; Yong Qiu; Chem.Commun. 50 (2014) 530–; doi:10.1039/c3cc47362g

data_7110227
_publ_section_title
;
 Increased phosphorescent quantum yields of cationic iridium(III)
 complexes by wisely controlling the counter anions
;
_journal_name_full               Chem.Commun.
_journal_page_first              530
_journal_paper_doi               10.1039/c3cc47362g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C60 H42 B F12 Ir N6'
_chemical_formula_weight         1278.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                77.20(3)
_cell_angle_beta                 85.04(3)
_cell_angle_gamma                63.44(3)
_cell_formula_units_Z            2
_cell_length_a                   12.880(3)
_cell_length_b                   13.731(3)
_cell_length_c                   17.199(3)
_cell_measurement_reflns_used    10619
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      2.1304
_cell_volume                     2652.8(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26811
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_T_max  0.4498
_exptl_absorpt_correction_T_min  0.3935
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.37
_refine_diff_density_max         2.781
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         10354
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+14.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                10095
_reflns_number_total             10354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47362g.txt
_cod_data_source_block           test
_cod_original_cell_volume        2652.8(9)
_cod_database_code               7110227