Electron-Deficient Early-Late Heterobimetallic Sulfido Clusters. Unusual Reactivities of Ti2Ru2S4 Cubane-Type Clusters with Four Cyclopentadienyl Coligands
Shin-ichiro Kabashima; Shigeki Kuwata; Masanobu Hidai; Journal of the American Chemical Society 121 (1999) 7837–7845; doi:10.1021/ja990034a

data_4116497
_publ_contact_author
;
    Masanobu Hidai
 Department of Chemistry and Biotechnology, Graduate School of Engineering,
 The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
;
_publ_contact_author_email       ' hidai@chembio.t.u-tokyo.ac.jp '
_publ_contact_author_fax         ' +81-3-5800-6945 '
_publ_contact_author_phone       ' +81-3-3812-2111 '
_publ_section_title
;
 Electron-Deficient Early-Late Heterobimetallic Sulfido Clusters. Unusual
 Reactivities of Ti2Ru2S4 Cubane-Type Clusters with Four Cyclopentadienyl
 Coligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7837
_journal_page_last               7845
_journal_paper_doi               10.1021/ja990034a
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C20 H27 Cl Ru S2 Ti'
_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             'Tue Oct 21 20:07:18 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   15.800(2)
_cell_length_b                   16.424(4)
_cell_length_c                   8.073(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      39.89
_cell_measurement_theta_min      36.07
_cell_volume                     2094.9(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.03410
_diffrn_orient_matrix_UB_12      -0.04792
_diffrn_orient_matrix_UB_13      -0.03721
_diffrn_orient_matrix_UB_21      -0.05327
_diffrn_orient_matrix_UB_22      0.02974
_diffrn_orient_matrix_UB_23      0.02850
_diffrn_orient_matrix_UB_31      -0.00218
_diffrn_orient_matrix_UB_32      0.02295
_diffrn_orient_matrix_UB_33      -0.11465
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2148
_diffrn_reflns_theta_max         24.9984
_diffrn_standards_decay_%        -0.31
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 14.300
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         -0.54140
_refine_diff_density_min         0.34800
_refine_ls_extinction_coef       2.70501
_refine_ls_extinction_method     Zachariasen_type_2_gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.460
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1919
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0280
_refine_ls_shift/esd_max         0.2220
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0220
_cod_data_source_file            ja990034a_1.cif
_cod_data_source_block           '[Cp2Ti(SH)2RuClCp*](3)'
_cod_original_cell_volume        2095.1(6)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C20 H27 S2 Cl Ru Ti '
_cod_database_code               4116497