Syntheses and Properties of Emissive Iridium(III) Complexes with Tridentate Benzimidazole Derivatives
Tomona Yutaka; Shinya Obara; Satoshi Ogawa; Koichi Nozaki; Noriaki Ikeda; Takeshi Ohno; Youichi Ishii; Ken Sakai; Masa-aki Haga; Inorganic Chemistry 44 (2005) 4737–4746; doi:10.1021/ic048622z

data_4309064
_publ_section_title
;
Syntheses and Properties of Emissive Iridium(III) Complexes with Tridentate
Benzimidazole Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4737
_journal_page_last               4746
_journal_paper_doi               10.1021/ic048622z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C93 H77 B2 Ir N10 '
_chemical_formula_sum            'C93 H77 B2 Ir N10'
_chemical_formula_weight         1548.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2004-07-05
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90
_cell_angle_beta                 94.187(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.204(5)
_cell_length_b                   20.227(6)
_cell_length_c                   21.092(6)
_cell_measurement_reflns_used    20697
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7320(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9768
_diffrn_measured_fraction_theta_max 0.9768
_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  0.069
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            107766
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3168.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.15
_refine_diff_density_min         -2.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         16467
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.3340\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                7964
_reflns_number_total             16879
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           '__040703'
_cod_original_cell_volume        7319.6(34)
_cod_original_formula_sum        'C93 H77 B2 Ir N10 '
_cod_database_code               4309064