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_4350400
_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         'C49 H43 Cl Ir N5 '
_chemical_formula_sum            'C49 H43 Cl Ir N5'
_chemical_formula_weight         929.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.04(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.53(2)
_cell_length_b                   20.44(3)
_cell_length_c                   18.15(5)
_cell_measurement_reflns_used    89
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      1.5
_cell_volume                     3858(14)
_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    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.7557
_diffrn_measured_fraction_theta_max 0.7557
_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  0.078
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34574
_diffrn_reflns_theta_full        31.85
_diffrn_reflns_theta_max         31.85
_exptl_absorpt_coefficient_mu    3.582
_exptl_absorpt_correction_T_max  0.057
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864.00
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.80
_refine_diff_density_max         2.66
_refine_diff_density_min         -2.43
_refine_ls_extinction_coef       148.1(85)
_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     519
_refine_ls_number_reflns         5407
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[2.0750\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                5407
_reflns_number_total             9713
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic060796osi20060510_085650.cif
_cod_data_source_block           '_[IrCl(Phib)(ppy)].C6H12_2'
_cod_original_cell_volume        3859.1(14)
_cod_original_formula_sum        'C49 H43 Cl Ir N5 '
_cod_database_code               4350400