Syntheses of new ruthenium clusters containing sulfur, ynyl and diynyl ligands. Crystal structures of [Ru3(CO)9(µ-η2-SCCSiMe3)(µ3-η2-CCSiMe3)], [Ru4(CO)12(µ4-S)(µ-η2-CCSiMe3)2] and [Ru4(CO)9(µ-CO)2(µ4-S)(µ4-η2-C(SiMe3)C(CCSiMe3)]
Alcalde, M. I.; Carty, A. J.; Chi, Y.; Delgado, E.; Donnadieu, B.; Hernández, E.; Dallmann, K.; Sánchez-Nieves, J.; Journal of the Chemical Society, Dalton Transactions  (2001) 2502–; doi:10.1039/b103202j

data_7010758
_publ_section_title
;
 Syntheses of new ruthenium clusters containing sulfur, ynyl and diynyl
 ligands. Crystal structures of
 [Ru3(CO)9(&#x00B5;-\h2-SC&#xE002;CSiMe3)(&#x00B5;3-\h2-C&#xE002;CSiMe3)],
 [Ru4(CO)12(&#x00B5;4-S)(&#x00B5;-\h2-C&#xE002;CSiMe3)2] and
 [Ru4(CO)9(&#x00B5;-CO)2(&#x00B5;4-S)(&#x00B5;4-\h2-C(SiMe3)C(C&#xE002;CSiMe3)]
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2502
_journal_paper_doi               10.1039/b103202j
_journal_year                    2001
_chemical_formula_sum            'C22 H18 O12 Ru4 S Si2'
_chemical_formula_weight         966.88
_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                99.767(12)
_cell_angle_beta                 95.019(11)
_cell_angle_gamma                97.193(11)
_cell_formula_units_Z            4
_cell_length_a                   9.8445(9)
_cell_length_b                   12.8209(12)
_cell_length_c                   27.638(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.0
_cell_volume                     3389.6(6)
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25238
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  'every frame'
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  0.8590
_exptl_absorpt_correction_T_min  0.5460
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'yellow green'
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         9214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0395
_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 w==1/[\s^2^(Fo^2^)+(0.0803P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                7856
_reflns_number_total             9214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103202j.txt
_cod_data_source_block           (4)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7010758