Elimination of sulfur from aromatic heterocycles by a water-soluble arene ruthenium cluster: synthesis and molecular structure of [H2S2Ru4(C6H6)4]Cl2.
Chérioux, Frédéric; Therrien, Bruno; Süss-Fink, Georg; Chemical communications (Cambridge, England)  (2004) 204–205; doi:10.1039/b310271h

data_7102412
_publ_section_title
;
 Elimination of sulfur from aromatic heterocycles by a water-soluble
 arene ruthenium cluster: synthesis and molecular structure of
 [H2S2Ru4(C6H6)4]Cl2.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              204
_journal_page_last               205
_journal_paper_doi               10.1039/b310271h
_journal_year                    2004
_chemical_formula_moiety         C24H26S2Ru4
_chemical_formula_sum            'C24 H34 Cl2 O4 Ru4 S2'
_chemical_formula_weight         925.81
_chemical_name_common
'(H!2$S!2$Ru!4$(C!6$H!6$)!4$)Cl!2$ water solvate'
_chemical_name_systematic
;
[H~2~S~2~Ru~4~(C~6~H~6~)~4~]Cl~2~ water solvate
;
_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                92.506(10)
_cell_angle_beta                 95.275(11)
_cell_angle_gamma                91.945(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8976(8)
_cell_length_b                   10.6766(9)
_cell_length_c                   16.6743(15)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.30
_cell_volume                     1574.6(4)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12375
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Walker and Stuart, 1983'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0328
_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/[\s2(Fo2)+(0.0441P)2+0.2746P] where P=(Fo2+2Fc2)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                4550
_reflns_number_total             5666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310271h.txt
_cod_data_source_block           molecule1
_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 
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_cod_database_code               7102412