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_4316107
_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         'C98 H111 Ir P4 Pd4 Re2 S8 Si4 '
_chemical_formula_sum            'C98 H111 Ir P4 Pd4 Re2 S8 Si4'
_chemical_formula_weight         2771.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-10-02
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                71.615(7)
_cell_angle_beta                 81.275(10)
_cell_angle_gamma                75.918(9)
_cell_formula_units_Z            2
_cell_length_a                   15.550(4)
_cell_length_b                   15.646(4)
_cell_length_c                   24.209(6)
_cell_measurement_reflns_used    19526
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.1
_cell_volume                     5403(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_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 0.9882
_diffrn_measured_fraction_theta_max 0.9882
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45506
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_exptl_absorpt_coefficient_mu    4.412
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            darkbrown
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2708.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.75
_refine_diff_density_min         -2.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         25484
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.0070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.8000\s(Fo^2^) + 0.1000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                18411
_reflns_number_total             25484
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic100339f_si_001_4.cif
_cod_data_source_block           '__[{Re(S2C2TMS2)}2(Cp*Ir){Pd(PPh3)}4S4]'
_cod_original_cell_volume        5403.3(24)
_cod_original_formula_sum        'C98 H111 Ir P4 Pd4 Re2 S8 Si4 '
_cod_database_code               4316107