Novel Nucleophilic Reactivity of Disulfido Ligands Coordinated Parallel to M-M (M = Rh, Ir) Bonds
Takanori Nishioka; Hiroaki Kitayama; Brian K. Breedlove; Kimie Shiomi; Isamu Kinoshita; Kiyoshi Isobe; Inorganic Chemistry 43 (2004) 5688–5697; doi:10.1021/ic049855t

data_4311545
_publ_section_title
;
 Novel Nucleophilic Reactivity of Disulfido Ligands Coordinated Parallel
 to M-M (M = Rh, Ir) Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5688
_journal_page_last               5697
_journal_paper_doi               10.1021/ic049855t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C22 H34 Ir2 O2 S2 '
_chemical_formula_sum            'C22 H34 Ir2 O2 S2'
_chemical_formula_weight         779.07
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.013(1)
_cell_length_b                   23.013(1)
_cell_length_c                   8.8481(5)
_cell_measurement_reflns_used    12607
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4685.9(4)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            37065
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    11.573
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.63
_refine_diff_density_min         -1.60
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5353
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          -0.0110
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0126P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                4321
_reflns_number_total             5353
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic049855tsi20040204_025808_04.cif
_cod_data_source_block           5-[(IrCp*)2(CH2)2SSO2]
_cod_original_cell_volume        4686.0(4)
_cod_original_sg_symbol_H-M      'P -4 21 c '
_cod_original_formula_sum        'C22 H34 Ir2 O2 S2 '
_cod_database_code               4311545