High Nuclearity Ruthenium-Tin Clusters from the Reactions of Triphenylstannane with Pentaruthenium Carbonyl Carbido Cluster Complexes
Richard D. Adams; Burjor Captain; Wei Fu; Mark D. Smith; Inorganic Chemistry 41 (2002) 5593–5601; doi:10.1021/ic0204169

data_4318696
_publ_section_title
;
 High Nuclearity Ruthenium-Tin Clusters from the Reactions of
 Triphenylstannane with Pentaruthenium Carbonyl Carbido Cluster Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5593
_journal_page_last               5601
_journal_paper_doi               10.1021/ic0204169
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C69 H59 O10 Ru5 Sn2'
_chemical_formula_weight         1790.89
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.5060(10)
_cell_angle_beta                 95.8230(10)
_cell_angle_gamma                105.2120(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8064(8)
_cell_length_b                   15.4231(9)
_cell_length_c                   16.4974(10)
_cell_measurement_reflns_used    7479
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.15
_cell_volume                     3291.5(3)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30244
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         13431
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
  [0.00000+1.00000exp(0.75(sin\q/\l)^2^)]/
    [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0467P)^2^+0.0000sin\q/\l]
  where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                10271
_reflns_number_total             13431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0204169_4.cif
_cod_data_source_block           bcmild2s
_cod_database_code               4318696