<i>trans</i>-Dichlorotetrakis(dimethyl sulfide)ruthenium(II)
Abbasi, Alireza; Azizi, Fereshteh; Eriksson, Lars; Sandström, Magnus; Acta Crystallographica Section E 62 (2006) m2295–m2296; doi:10.1107/S1600536806032867

data_2210222
_publ_section_title
;
 <i>trans</i>-Dichlorotetrakis(dimethyl sulfide)ruthenium(II)
;
_journal_coeditor_code           FI2006
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2295
_journal_page_last               m2296
_journal_paper_doi               10.1107/S1600536806032867
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru Cl2 (C2 H6 S)4]'
_chemical_formula_moiety         'C8 H24 Cl2 Ru S4'
_chemical_formula_sum            'C8 H24 Cl2 Ru S4'
_chemical_formula_weight         420.48
_chemical_name_systematic
;
trans-Dichlorotetrakis(dimethylsulfide)ruthenium(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Manual editing of cif file from SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4312(5)
_cell_length_b                   14.1135(7)
_cell_length_c                   14.7463(7)
_cell_measurement_reflns_used    15487
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      32.3
_cell_measurement_theta_min      4.15
_cell_volume                     1754.72(16)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 12
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction X-calibur 3 CCD detector'
_diffrn_measurement_method       \w
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15450
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         4.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.8481
_exptl_absorpt_correction_T_min  0.6099
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.615
_refine_ls_extinction_coef       0.0062(6)
_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   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+2.0516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                2354
_reflns_number_total             2786
_reflns_threshold_expression     I>2S(I)
_cod_data_source_file            fi2006.cif
_cod_data_source_block           I
_cod_database_code               2210222
_cod_database_fobs_code          2210222