Core Conversion Reactions of the Cubane-Type Metal-Sulfido Clusters: Shape Shift, Contraction, and Expansion of the MM'Re2S4 Cubanes (M = Ir, Rh, Ru; M' = Pt, Pd)
Rie Shibata; Hidetake Seino; Shunpei Fujii; Yasushi Mizobe; Inorganic Chemistry 49 (2010) 6889–6896; doi:10.1021/ic100339f

data_4316104
_publ_section_title
;
 Core Conversion Reactions of the Cubane-Type Metal-Sulfido Clusters:
 Shape Shift, Contraction, and Expansion of the MM'Re2S4 Cubanes (M = Ir,
 Rh, Ru; M' = Pt, Pd)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6889
_journal_page_last               6896
_journal_paper_doi               10.1021/ic100339f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C66 H89 Ir O P2 Pt Re2 S8 Si4 '
_chemical_formula_sum            'C66 H89 Ir O P2 Pt Re2 S8 Si4'
_chemical_formula_weight         2088.92
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2010-05-27
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000(4)
_cell_angle_beta                 114.3360(5)
_cell_angle_gamma                90.0000(4)
_cell_formula_units_Z            8
_cell_length_a                   31.430(4)
_cell_length_b                   18.4077(18)
_cell_length_c                   30.172(4)
_cell_measurement_reflns_used    19821
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.0
_cell_volume                     15905(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      293.1
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            64450
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_exptl_absorpt_coefficient_mu    6.802
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            darkbrown
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             8096.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.91
_refine_diff_density_min         -2.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     855
_refine_ls_number_reflns         18929
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.3000\s(Fo^2^) + 0.0300]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                10801
_reflns_number_total             18929
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic100339f_si_001_1.cif
_cod_data_source_block           '__[{Re(S2C2TMS2)}2(Cp*Ir){Pt(PPh3)2}S4]-THF'
_cod_original_formula_sum        'C66 H89 Ir O P2 Pt Re2 S8 Si4 '
_cod_database_code               4316104