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_7110226
_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            'C54.5 H45.5 B Ir N5 O0.75'
_chemical_formula_weight         985.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5427(19)
_cell_length_b                   13.247(3)
_cell_length_c                   35.237(7)
_cell_measurement_reflns_used    11910
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.0309
_cell_measurement_theta_min      2.1372
_cell_volume                     4448.2(16)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            26380
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    3.047
_exptl_absorpt_correction_T_max  0.5012
_exptl_absorpt_correction_T_min  0.4709
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1982
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8625
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0188P)^2^+8.2110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                7674
_reflns_number_total             8625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47362g.txt
_cod_data_source_block           test
_cod_original_cell_volume        4448.2(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C54.50 H45.50 B Ir N5 O0.75'
_cod_database_code               7110226