The first example of a double bridged diruthenium(II) complex containing the rare bridging S,O bidentate dimethyl sulfoxide ligand which defines a stable Ru‒Cl‒Ru‒S‒O five-membered ring
Geremia, Silvano; Mestroni, Stefano; Calligaris, Mario; Alessio, Enzo; Journal of the Chemical Society, Dalton Transactions  (1998) 2447–; doi:10.1039/a804799e

data_7028048
_publ_section_title
;
 The first example of a double bridged diruthenium(II) complex containing
 the rare bridging S,O bidentate dimethyl sulfoxide ligand which defines a
 stable &#xE010;Ru--Cl--Ru--S--O&#xE011; five-membered ring
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2447
_journal_paper_doi               10.1039/a804799e
_journal_year                    1998
_chemical_formula_moiety         'C10 H24 Cl4 O6 Ru2 S4'
_chemical_formula_sum            'C10 H24 Cl4 O6 Ru2 S4'
_chemical_formula_weight         712.47
_chemical_name_systematic
;
cis-bis(dimethylsulfoxide-S)-cis-(chloride)(carbonyl)(\m-chloride)(\m-
dimethylsulfoxide-O,S)
cis-bis(chloride)-cis-(dimethylsulfoxide-S)-carbonyl-di-ruthenium(II) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.19(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.506(1)
_cell_length_b                   13.447(1)
_cell_length_c                   19.208(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      14
_cell_volume                     2454.8(5)
_computing_cell_refinement       celdim
_computing_data_collection       CAD4
_computing_data_reduction        process
_computing_molecular_graphics    zortep
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'CAD4 diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4969
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        3
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                3183
_reflns_number_total             4824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            e804799sup1.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0665P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7028048