Nonacarbonyl(μ~2~-methanethiolato)(μ~3~-trimethylsilylacetylene)triruthenium
Koentjoro, Olivia F.; Sparkes, Hazel A.; Raithby, Paul R.; Acta Crystallographica Section E 62 (2006) m3220–m3221; doi:10.1107/S1600536806038451

data_2211303
_publ_section_title
Nonacarbonyl(\m~2~-methanethiolato)(\m~3~-trimethylsilylacetylene)triruthenium
_journal_coeditor_code           BM2005
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3220
_journal_page_last               m3221
_journal_paper_doi               10.1107/S1600536806038451
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru3 (C1 H3 S1) (C5 H9 Si) (C1 O1)9]'
_chemical_formula_moiety         'C15 H12 O9 Ru3 S Si'
_chemical_formula_sum            'C15 H12 O9 Ru3 S Si'
_chemical_formula_weight         699.61
_chemical_name_systematic
Nonacarbonyl(\m~2~-methanethiolato)(\m~3~-trimethylsilylacetylene)triruthenium
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.3190(10)
_cell_angle_beta                 88.1160(10)
_cell_angle_gamma                64.933(10)
_cell_formula_units_Z            2
_cell_length_a                   9.05100(10)
_cell_length_b                   9.66800(10)
_cell_length_c                   14.5830(2)
_cell_measurement_reflns_used    16094
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      2.91
_cell_volume                     1119.81(10)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0336
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25218
_diffrn_reflns_theta_full        31.97
_diffrn_reflns_theta_max         31.97
_diffrn_reflns_theta_min         3.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  0.4655
_exptl_absorpt_correction_T_min  0.3932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.05
_refine_ls_extinction_coef       0.0125(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         7649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+0.728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                7024
_reflns_number_total             7649
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm2005.cif
_cod_data_source_block           I
_cod_database_code               2211303
_cod_database_fobs_code          2211303