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_4309063
_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         'C35 H31 Cl F12 Ir N9 P2 '
_chemical_formula_sum            'C35 H31 Cl F12 Ir N9 P2'
_chemical_formula_weight         1095.29
_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             2004-11-19
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90
_cell_angle_beta                 102.756(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.493(4)
_cell_length_b                   17.003(5)
_cell_length_c                   21.177(6)
_cell_measurement_reflns_used    7132
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4036(2)
_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 0.9777
_diffrn_measured_fraction_theta_max 0.9777
_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  0.119
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58222
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.558
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         8.35
_refine_diff_density_min         -10.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9080
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.2300\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                1925
_reflns_number_total             9360
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic048622zsi20050115_032555.cif
_cod_data_source_block           '__bipy-cl-pf6'
_cod_original_cell_volume        4036.2(21)
_cod_original_formula_sum        'C35 H31 Cl F12 Ir N9 P2 '
_cod_database_code               4309063