(μ-Diphenylphosphido-κ<i>P</i>:<i>P</i>)-μ-hydrido-(μ-4-hydroxybenzenethiolato-κ^2^<i>S</i>:<i>S</i>)bis[(η^6^-hexamethylbenzene)ruthenium(II)] tetrafluoroborate
Tschan, Mathieu Jean-Luc; Chérioux, Frédéric; Therrien, Bruno; Karmazin-Brelot, Lydia; Süss-Fink, Georg; Acta Crystallographica Section E 62 (2006) m2916–m2918; doi:10.1107/S1600536806041146

data_2210900
_publ_section_title
;(\m-Diphenylphosphido-\k<i>P</i>:<i>P</i>)-\m-hydrido-(\m-4-hydroxybenzenethiolato-\k^2^<i>S</i>:<i>S</i>)bis[(\h^6^-hexamethylbenzene)ruthenium(II)]
 tetrafluoroborate
;
_journal_coeditor_code           BT2201
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2916
_journal_page_last               m2918
_journal_paper_doi               10.1107/S1600536806041146
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ru2 (C12 H18)2 (C6 H5 O S) H (C12 H10 P)] (B F4)'
_chemical_formula_moiety         'C42 H52 O P Ru2 S, B F4'
_chemical_formula_sum            'C42 H52 B F4 O P Ru2 S'
_chemical_formula_weight         924.82
_chemical_name_systematic
;
[(\h^6^-C~6~Me~6~)~2~Ru~2~(\m~2~-Cl)(\m~2~-H)(\m~2~-PPh~2~)][BF~4~]
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.315(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2081(7)
_cell_length_b                   15.0744(11)
_cell_length_c                   23.6220(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.3
_cell_volume                     3991.0(5)
_computing_cell_refinement       'CELL in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE in IPDS Software'
_computing_molecular_graphics    'ORTEP-32 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f 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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30321
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.767
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0231P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                4812
_reflns_number_total             7664
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2201.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210900
_cod_database_fobs_code          2210900