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_4309065
_publ_contact_author_address
;
    Department of Applied Chemistry
    Faculty of Science
    Tokyo University of Science
    Kagurazaka 1-3, Shinjuku-ku
    Tokyo 162-8601, Japan
;
_publ_contact_author_email       ksakai@rs.kagu.tus.ac.jp
_publ_contact_author_fax         '81 3 3260 4670'
_publ_contact_author_name        'Dr Ken Sakai'
_publ_contact_author_phone       '81 3 3260 4670'
_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_iupac          'C48 H43 F18 Ir N13 P3'
_chemical_formula_moiety         'C42 H34 Ir N10 3+, 6(P F6 -), 3(C2 H3 N)'
_chemical_formula_sum            'C48 H43 F18 Ir N13 P3'
_chemical_formula_weight         1429.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004/06/24
_audit_creation_method
'from SHELXL97 and KenX, based on form.cif supplied from IUCr'
_audit_update_record
;
2003-05-20 Manually Edited
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.368(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2218(12)
_cell_length_b                   19.3547(16)
_cell_length_c                   18.8514(15)
_cell_measurement_reflns_used    6738
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.16
_cell_volume                     5552.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'KENX (Sakai, 2002)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001), 
KENX, and ORTEP (Johnson, 1976)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36312
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        2.02
_diffrn_standards_interval_time  330
_diffrn_standards_number         412
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.470
_refine_ls_extinction_expression not_defined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         12699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+2.3727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                9845
_reflns_number_total             12699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic048622zsi20050115_032859.cif
_cod_data_source_block           hagam1k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4309065