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_4311551
_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_sum            'C23 H36 Cl3 Ir2 S2'
_chemical_formula_weight         867.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.255(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.681(3)
_cell_length_b                   12.564(4)
_cell_length_c                   24.512(8)
_cell_measurement_reflns_used    7617
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2645.8(15)
_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  0.036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21094
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    10.547
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.16
_refine_diff_density_min         -2.05
_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   1.078
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5982
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0156P)^2^+6.2549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                5037
_reflns_number_total             5982
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic049855tsi20040204_025808_10.cif
_cod_data_source_block           11-[{(IrCp*)2(CH2)2}2S4]Cl2
_cod_depositor_comments
;

2021-05-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1734.91
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2645(1)
_cod_original_formula_sum        'C46 H72 Cl6 Ir4 S4 '
_cod_database_code               4311551