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_4316105
_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         'C53.60 H75.40 Ir N0.80 P2 Pd Re2 S8 Si4 '
_chemical_formula_sum            'C53.6 H75.4 Ir N0.8 P2 Pd Re2 S8 Si4'
_chemical_formula_weight         1832.79
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   20.0952(7)
_cell_length_b                   21.5969(8)
_cell_length_c                   31.3188(11)
_cell_measurement_reflns_used    38260
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.0
_cell_volume                     13592.2(8)
_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 14.62
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.078
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            105429
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_exptl_absorpt_coefficient_mu    6.167
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             7116.80
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.11
_refine_diff_density_min         -2.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     732
_refine_ls_number_reflns         16077
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.0084
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.4300\s(Fo^2^) + 0.0400]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                9817
_reflns_number_total             16077
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic100339f_si_001_2.cif
_cod_data_source_block
'__[{Re(S2C2TMS2)}2(Cp*Ir){Pd(dppen)}S4]-0.8MeCN'
_cod_original_formula_sum        'C53.60 H75.40 Ir N0.80 P2 Pd Re2 S8 Si4 '
_cod_database_code               4316105