A triangular prismatic hexanuclear iridium(iii) complex bridged by flavin analogues showing reversible redox processes.
Inui, Yuji; Shiro, Motoo; Kusukawa, Takahiro; Fukuzumi, Shunichi; Kojima, Takahiko; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2773–2778; doi:10.1039/c2dt32535g

data_7020937
_publ_section_title
;
 A triangular prismatic hexanuclear iridium(iii) complex bridged by flavin
 analogues showing reversible redox processes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2773
_journal_page_last               2778
_journal_paper_doi               10.1039/c2dt32535g
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C90 H99 Cl6 Ir6 N12 O9, 3(F6 P)'
_chemical_formula_sum            'C90 H99 Cl6 F18 Ir6 N12 O9 P3'
_chemical_formula_weight         3293.78
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   16.0783(6)
_cell_length_b                   16.0783(6)
_cell_length_c                   74.528(6)
_cell_measurement_reflns_used    29825
_cell_measurement_temperature    123
_cell_measurement_theta_max      39.94
_cell_measurement_theta_min      3.23
_cell_volume                     16685.2(16)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2000-2010)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku, 2000-2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY (Beurskens, 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.051
_diffrn_measured_fraction_theta_max 1.047
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1684
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            31593
_diffrn_reflns_theta_full        39.95
_diffrn_reflns_theta_max         39.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.017
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             9396.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
;
_refine_diff_density_max         3.390
_refine_diff_density_min         -0.760
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1100 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.14(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     198
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1361P)^2^+1691.4005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2415
_reflns_number_gt                2016
_reflns_number_total             2214
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt32535g.txt
_cod_data_source_block           Ir-2
_cod_original_cell_volume        16685.1(15)
_cod_original_sg_symbol_H-M      'R 3 c:H'
_cod_database_code               7020937