Bis[μ-2-(aminosulfanyl)pyridine(1{-})]bis[(η^5^-pentamethylcyclopentadienyl)iridium(III)] diiodide
Sekioka, Yusuke; Suzuki, Takayoshi; Acta Crystallographica Section E 65 (2009) m1229–m1230; doi:10.1107/S1600536809037167

data_2223598
_publ_section_title
;Bis[\m-2-(aminosulfanyl)pyridine(1{-})]bis[(\h^5^-pentamethylcyclopentadienyl)iridium(III)]
 diiodide
;
_journal_coeditor_code           ZS2007
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1229
_journal_page_last               m1230
_journal_paper_doi               10.1107/S1600536809037167
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ir2 (C10 H15)2 (C5 H5 N2 S)2] I2'
_chemical_formula_moiety         'C30 H40 Ir2 N4 S2 2+ , 2(I -)'
_chemical_formula_sum            'C30 H40 I2 Ir2 N4 S2'
_chemical_formula_weight         1158.98
_chemical_name_systematic
;
Bis[\m-2-(aminosulfanyl)pyridine(1-)]bis[(\h^5^-
pentamethylcyclopentadienyl)iridium(III)] diiodide
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.754(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.839(3)
_cell_length_b                   12.169(3)
_cell_length_c                   11.299(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      15.1
_cell_volume                     1721.8(9)
_computing_cell_refinement
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_data_collection
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku/MSC, 2004)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5294
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.661
_exptl_absorpt_correction_T_max  0.5120
_exptl_absorpt_correction_T_min  0.2482
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.470
_refine_diff_density_min         -3.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1625P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2121
_reflns_number_gt                3621
_reflns_number_total             5006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2007.cif
_cod_data_source_block           I
_cod_original_cell_volume        1721.8(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223598
_cod_database_fobs_code          2223598