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_4316106
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C51 H73 Ir P2 Re2 S7 Si4 '
_chemical_formula_sum            'C51 H73 Ir P2 Re2 S7 Si4'
_chemical_formula_weight         1649.48
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2008-02-04
_audit_creation_method           'by CrystalStructure 3.8.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9237(3)
_cell_length_b                   11.3495(3)
_cell_length_c                   56.9097(18)
_cell_measurement_reflns_used    5725
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      3.1
_cell_volume                     6409.7(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      293.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.843
_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  0.023
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            30565
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.87
_exptl_absorpt_coefficient_mu    6.230
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            darkbrown
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3216.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.70
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4275 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.006(6)
_refine_ls_extinction_coef       203(23)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11311
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.9000\s(Fo^2^) + 0.0900]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                10781
_reflns_number_total             11312
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic100339f_si_001_3.cif
_cod_data_source_block           '__[(Cp*Ir){Re(S2C2TMS2)}2S3(dppm)]'
_cod_original_formula_sum        'C51 H73 Ir P2 Re2 S7 Si4 '
_cod_database_code               4316106