A tetranuclear iridium(iii) complex with a flavin analogue as a bridging ligand in different coordination modes and exchangeable anion encapsulation in a supramolecular cage.
Kojima, Takahiko; Inui, Yuji; Miyazaki, Soushi; Shiro, Motoo; Fukuzumi, Shunichi; Chemical communications (Cambridge, England)  (2009) 6643–6645; doi:10.1039/b911033j

data_7104975
_publ_section_title
;
 A tetranuclear iridium(iii) complex with a flavin analogue as a
 bridging ligand in different coordination modes and exchangeable anion
 encapsulation in a supramolecular cage.
;
_journal_issue                   43
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6643
_journal_page_last               6645
_journal_paper_doi               10.1039/b911033j
_journal_year                    2009
_chemical_formula_moiety
'C70 H74 Cl2 Ir4 N12 O6, 3.5(C H Cl3), 2(Cl O4) '
_chemical_formula_sum            'C73.5 H77.5 Cl14.5 Ir4 N12 O14'
_chemical_formula_weight         2635.94
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   27.1659(9)
_cell_length_b                   27.1659(9)
_cell_length_c                   60.5418(11)
_cell_measurement_reflns_used    68910
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.5
_cell_volume                     44679(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku & RAC 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY (Beurskens, 1994)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  SATURN
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            133871
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    5.163
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             20304.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.21
_refine_diff_density_min         -3.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     852
_refine_ls_number_reflns         20165
_refine_ls_R_factor_gt           0.1078
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3517
_reflns_number_gt                13925
_reflns_number_total             20165
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b911033j.txt
_cod_data_source_block           PROCESS
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C73.5 H77.5 Cl14.5 Ir4 N12 O14 '
_cod_database_code               7104975