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_7017859
_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         'C43 H40 F12 Ir N7 O2 P2 S2 '
_chemical_formula_sum            'C43 H40 F12 Ir N7 O2 P2 S2'
_chemical_formula_weight         1233.10
_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'
_audit_creation_date             2011-07-14
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                97.1587(12)
_cell_angle_beta                 90.6934(11)
_cell_angle_gamma                110.3673(12)
_cell_formula_units_Z            2
_cell_length_a                   8.8979(3)
_cell_length_b                   14.1372(5)
_cell_length_c                   19.0729(6)
_cell_measurement_reflns_used    19244
_cell_measurement_temperature    88
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2227.70(13)
_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    SIR92
_diffrn_ambient_temperature      88
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.079
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21949
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.269
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.07
_refine_diff_density_min         -2.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10019
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0410P)^2^+1.4894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                9067
_reflns_number_total             10019
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1dt11560j.txt
_cod_data_source_block           '_nmk116-2'
_cod_original_formula_sum        'C43 H40 F12 Ir N7 O2 P2 S2 '
_cod_database_code               7017859