Crystal structure of (μ-4-hydroxybenzenethiolato-κ^2^<i>S</i>:<i>S</i>)bis(μ-phenylmethanethiolato-κ^2^<i>S</i>:<i>S</i>)bis[(η^6^-1-isopropyl-4-methylbenzene)ruthenium(II)] tetrafluoridoborate
Stíbal, David; Süss-Fink, Georg; Therrien, Bruno; Acta Crystallographica Section E 71 (2015) 1174–1176; doi:10.1107/S2056989015016953

data_2241118
_publ_section_title
;
 Crystal structure of
 (\m-4-hydroxybenzenethiolato-\k^2^<i>S</i>:<i>S</i>)bis(\m-phenylmethanethiolato-\k^2^<i>S</i>:<i>S</i>)bis[(\h^6^-1-isopropyl-4-methylbenzene)ruthenium(II)]
 tetrafluoridoborate
;
_journal_coeditor_code           WM5210
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1174
_journal_page_last               1176
_journal_paper_doi               10.1107/S2056989015016953
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ru2 (C6 H5 O S) (C7 H7 S)2 (C10 H14)2] B F4'
_chemical_formula_moiety         'C40 H47 O Ru2 S3 +, B F4 -'
_chemical_formula_sum            'C40 H47 B F4 O Ru2 S3'
_chemical_formula_weight         928.91
_chemical_name_systematic
'(\m-4-Hydroxybenzenethiolato-\k^2^<i>S</i>:<i>S</i>)bis(\m-phenylmethanethiolato-\k^2^<i>S</i>:<i>S</i>)bis[(\h^6^-1-isopropyl-4-methylbenzene)ruthenium(II)] tetrafluoridoborate'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.435(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4807(10)
_cell_length_b                   14.3435(11)
_cell_length_c                   17.7605(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.10
_cell_volume                     3890.3(5)
_computing_cell_refinement
;
CELL in IPDS Software (Stoe & Cie, 2000)
;
_computing_data_collection
;
EXPOSE in IPDS Software (Stoe & Cie, 2000)
;
_computing_data_reduction
;
INTEGRATE in IPDS Software (Stoe & Cie, 2000)
;
_computing_molecular_graphics
;
ORTEP32 (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34511
_diffrn_reflns_theta_full        29.35
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.694
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3741 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10178
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                8902
_reflns_number_total             10178
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5210sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3890.3(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2241118
_cod_database_fobs_code          2241118