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_2015535
_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)0.355 (C5 H4 N S)1.645 (C26 H24 P2)]'
_chemical_formula_moiety         'C37 H34 N2 O0.71 P2 Ru S2'
_chemical_formula_sum            'C37 H34 N2 O0.71 P2 Ru S2'
_chemical_formula_weight         745.31
_chemical_name_systematic
;
[1,3-bis(diphenylphosphino)propane-\k^2^P,P'](pyridine-2-sulfinato-
\k^2^N,S)(pyridine-2-thiolato-\k^2^N,S)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
_audit_creation_method           SHELXL97
_cell_angle_alpha                83.16(2)
_cell_angle_beta                 81.36(3)
_cell_angle_gamma                70.12(4)
_cell_formula_units_Z            2
_cell_length_a                   8.818(5)
_cell_length_b                   10.245(4)
_cell_length_c                   20.136(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      33
_cell_volume                     1686.7(13)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6012
_diffrn_reflns_theta_full        66.94
_diffrn_reflns_theta_max         67.0
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.053
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(PLATON; Spek, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             763.4
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.645
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0482P)^2^+0.5047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                4907
_reflns_number_total             5837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3001.cif
_cod_data_source_block           II
_cod_original_cell_volume        1686.7(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C37 H34 N2 O0.71 P2 Ru1 S2'
_cod_database_code               2015535