Bis(μ-η^2^-benzene-1,2-dithiolato-κ^3^<i>S,S</i>':<i>S</i>')bis[(η^6^-<i>p</i>-cymene)ruthenium(II)]
Cabeza, Javier A.; García-Granda, Santiago; Pérez-Priede, Monica; Van der Maelen, Juan Francisco; Acta Crystallographica Section E 58 (2002) m189–m190; doi:10.1107/S1600536802005998

data_2201084
_publ_section_title
Bis(\m-\h^2^-benzene-1,2-dithiolato-\k^3^<i>S,S</i>':<i>S</i>')bis[(\h^6^-<i>p</i>-cymene)ruthenium(II)]
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m189
_journal_page_last               m190
_journal_paper_doi               10.1107/S1600536802005998
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ru2 (C10 H14)2 (C6 H4 S2)2]'
_chemical_formula_moiety         'C32 H36 Ru2 S4'
_chemical_formula_sum            'C32 H36 Ru2 S4'
_chemical_formula_weight         750.98
_chemical_name_systematic
;
Bis(\m-\h^2^-benzene-1,2-dithiolato-\k^3^S,S':S')bis[(\h^6^-p-
cymene)ruthenium(II)]
;
_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
_cell_angle_alpha                65.42(4)
_cell_angle_beta                 82.57(3)
_cell_angle_gamma                76.34(6)
_cell_formula_units_Z            1
_cell_length_a                   8.237(5)
_cell_length_b                   9.813(6)
_cell_length_c                   10.237(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     730.7(7)
_computing_cell_refinement       'CRYSDA (Beurskens et al., 1992)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'REFLEX (Garc\'ia-Granda et al., 1999)'
_computing_molecular_graphics    'EUCLID (Spek, 1982)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.091
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3022
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        3.58
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(SHELXA; Sheldrick, 1997)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0492P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                1907
_reflns_number_total             2855
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6110.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        730.8(7)
_cod_database_code               2201084