Partially oxidized ruthenium phosphine thiolates: [Ru(pySO~2~)~0.33~(pyS)~1.67~(dppe)] and [Ru(pySO~2~)~0.355~(pyS)~1.645~(dppp)]
Von Poelhsitz, G.; Rodrigues, B. L.; Batista, A. A.; Acta Crystallographica Section C 62 (2006) m424–m427; doi:10.1107/S0108270106027491

data_2015534
_publ_section_title
;
 Partially oxidized ruthenium phosphine thiolates:
 [Ru(pySO~2~)~0.33~(pyS)~1.67~(dppe)] and
 [Ru(pySO~2~)~0.355~(pyS)~1.645~(dppp)]
;
_journal_coeditor_code           BG3001
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m424
_journal_page_last               m427
_journal_paper_doi               10.1107/S0108270106027491
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ru (C5 H4 N O2 S)0.33 (C5 H4 N S)1.67 (C26 H24 P2)]'
_chemical_formula_moiety         'C36 H32 N2 O0.66 P2 Ru S2'
_chemical_formula_sum            'C36 H32 N2 O0.66 P2 Ru S2'
_chemical_formula_weight         729.66
_chemical_name_systematic
;
[1,3-bis(diphenylphosphino)ethane-\k^2^P,P'](pyridine-2-sulfinato-
\k^2^N,S)(pyridine-2-thiolato-\k^2^N,S)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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4520(2)
_cell_length_b                   22.3900(4)
_cell_length_c                   12.8710(2)
_cell_measurement_reflns_used    80885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0.998
_cell_volume                     3298.87(10)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'Type of scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            80383
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'from symmetry-related measurements (SORTAV; Blessing 1995)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1493.1
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0633P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                5481
_reflns_number_total             7558
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3001.cif
_cod_data_source_block           I
_cod_original_cell_volume        3298.90(10)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015534