Highly phosphorescent iridium complexes containing both tridentate bis(benzimidazolyl)-benzene or -pyridine and bidentate phenylpyridine: synthesis, photophysical properties, and theoretical study of Ir-bis(benzimidazolyl)benzene complex.
Obara, Shinya; Itabashi, Masumi; Okuda, Fumio; Tamaki, Satoru; Tanabe, Yoshiaki; Ishii, Youichi; Nozaki, Koichi; Haga, Masa-Aki; Inorganic chemistry 45 (2006) 8907–8921; doi:10.1021/ic060796o

data_4350398
_publ_section_title
;
 Highly phosphorescent iridium complexes containing both tridentate
 bis(benzimidazolyl)-benzene or -pyridine and bidentate phenylpyridine:
 synthesis, photophysical properties, and theoretical study of
 Ir-bis(benzimidazolyl)benzene complex.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8907
_journal_page_last               8921
_journal_paper_doi               10.1021/ic060796o
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C40 H38 F3 Ir N6 O4 S '
_chemical_formula_sum            'C40 H38 F3 Ir N6 O4 S'
_chemical_formula_weight         948.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                78.19(8)
_cell_angle_beta                 79.99(11)
_cell_angle_gamma                82.88(9)
_cell_formula_units_Z            2
_cell_length_a                   8.94(2)
_cell_length_b                   13.21(2)
_cell_length_c                   16.71(3)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      1.3
_cell_volume                     1894(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.6379
_diffrn_measured_fraction_theta_max 0.6379
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17204
_diffrn_reflns_theta_full        31.64
_diffrn_reflns_theta_max         31.64
_exptl_absorpt_coefficient_mu    3.653
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.14
_refine_diff_density_min         -1.47
_refine_ls_extinction_coef       30.8(54)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6951
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0001Fo^2^ + 2.9800\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                6951
_reflns_number_total             8112
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic060796osi20060510_085715.cif
_cod_data_source_block           '_[Ir(Mebib)(ppy)(NCMe)]OTf'
_cod_original_cell_volume        1894.9(50)
_cod_original_formula_sum        'C40 H38 F3 Ir N6 O4 S '
_cod_database_code               4350398