A rare case of dual emission in a neutral heteroleptic iridium(III) complex.
Ladouceur, Sébastien; Donato, Loïc; Romain, Maxime; Mudraboyina, Bhanu P.; Johansen, Michael B.; Wisner, James A.; Zysman-Colman, Eli; Dalton transactions (Cambridge, England : 2003) 42 (2013) 8838–8847; doi:10.1039/c3dt33115f

data_7022839
_publ_section_title
;
 A rare case of dual emission in a neutral heteroleptic iridium(III)
 complex.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8838
_journal_page_last               8847
_journal_paper_doi               10.1039/c3dt33115f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C32.5 H27 Ir N4 O2.5 S'
_chemical_formula_weight         737.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                104.1510(10)
_cell_angle_beta                 94.4650(10)
_cell_angle_gamma                102.1170(10)
_cell_formula_units_Z            4
_cell_length_a                   8.7490(2)
_cell_length_b                   16.2451(4)
_cell_length_c                   21.1497(4)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      69.1219
_cell_measurement_theta_min      3.1158
_cell_volume                     2823.24(11)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2011.8.1.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47407
_diffrn_reflns_theta_full        69.70
_diffrn_reflns_theta_max         69.70
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'ImuS micro--focus source with MX optics'
_exptl_absorpt_coefficient_mu    10.167
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.216
_refine_diff_density_min         -3.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         10354
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+25.5535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                9518
_reflns_number_total             10354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33115f.txt
_cod_data_source_block           I
_cod_original_formula_sum        'C32.50 H27 Ir N4 O2.50 S'
_cod_database_code               7022839