Synthesis, Characterization, and Photophysical and Electroluminescent Properties of Blue-Emitting Cationic Iridium(III) Complexes Bearing Nonconjugated Ligands.
Zhang, Fuli; Ma, Dongxin; Duan, Lian; Qiao, Juan; Dong, Guifang; Wang, Liduo; Qiu, Yong; Inorganic chemistry 53 (2014) 6596–6606; doi:10.1021/ic5001733

data_4338813
_publ_section_title
;
 Synthesis, Characterization, and Photophysical and Electroluminescent
 Properties of Blue-Emitting Cationic Iridium(III) Complexes Bearing
 Nonconjugated Ligands.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6596
_journal_page_last               6606
_journal_paper_doi               10.1021/ic5001733
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C35 H27 F10 Ir N6 O0 P2'
_chemical_formula_weight         975.77
_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                90.68(3)
_cell_angle_beta                 90.59(3)
_cell_angle_gamma                105.31(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7489(19)
_cell_length_b                   10.390(2)
_cell_length_c                   17.755(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1734.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15403
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    4.033
_exptl_absorpt_correction_T_max  0.7385
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6743
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0358P)^2^+0.0375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                6327
_reflns_number_total             6743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5001733_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4338811--4338814.cif.'
_cod_original_cell_volume        1734.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338813