Luminescent Ir(III) complexes containing benzothiazole-based tridentate ligands: synthesis, characterization, and application to organic light-emitting diodes.
Kuwabara, Junpei; Namekawa, Tomomi; Haga, Masa-aki; Kanbara, Takaki; Dalton transactions (Cambridge, England : 2003) 41 (2012) 44–46; doi:10.1039/c1dt11560j

data_7017858
_publ_section_title
;
 Luminescent Ir(III) complexes containing benzothiazole-based tridentate
 ligands: synthesis, characterization, and application to organic
 light-emitting diodes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              44
_journal_page_last               46
_journal_paper_doi               10.1039/c1dt11560j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C35 H25 Cl7 Ir N3 S2 '
_chemical_formula_sum            'C35 H25 Cl7 Ir N3 S2'
_chemical_formula_weight         992.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.6257(15)
_cell_angle_beta                 87.9281(17)
_cell_angle_gamma                71.2491(15)
_cell_formula_units_Z            2
_cell_length_a                   9.7217(5)
_cell_length_b                   12.3438(6)
_cell_length_c                   16.1530(8)
_cell_measurement_reflns_used    13834
_cell_measurement_temperature    88
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1805.03(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      88
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17542
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    4.374
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             968.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.47
_refine_diff_density_min         -4.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8161
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0671P)^2^+1.4894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                6188
_reflns_number_total             8161
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1dt11560j.txt
_cod_data_source_block           '_NCNppyIrCl'
_cod_original_formula_sum        'C35 H25 Cl7 Ir N3 S2 '
_cod_database_code               7017858