Oxygenation of a Ruthenium(II) Thiolate to a Ruthenium(II) Sulfinate Proceeds via Ruthenium(III)
Craig A. Grapperhaus; Selma Poturovic; Mark S. Mashuta; Inorganic Chemistry 44 (2005) 8185–8187; doi:10.1021/ic051211d

data_4309998
_publ_section_title
;
Oxygenation of a Ruthenium(II) Thiolate to a Ruthenium(II) Sulfinate
Proceeds via Ruthenium(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8185
_journal_page_last               8187
_journal_paper_doi               10.1021/ic051211d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C54 H42 O4 P3 Ru S3, C36 H30 N P2'
_chemical_formula_sum            'C90 H72 N O4 P5 Ru S3'
_chemical_formula_weight         1583.59
_chemical_name_common            (PPN)Ru(DPPB-O2)2(DPPBT)
_chemical_name_systematic
; 
 (PPN)Ru(DPPB-O2)2(DPPBT)
;
_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           SHELXL-97
_audit_update_record
;
  June_12_2003 text and data added by Mark S. Mashuta
  July_19_2005 text and data added by Mark S. Mashuta
;
_cell_angle_alpha                98.811(3)
_cell_angle_beta                 96.488(3)
_cell_angle_gamma                92.197(3)
_cell_formula_units_Z            2
_cell_length_a                   13.528(2)
_cell_length_b                   15.278(3)
_cell_length_c                   19.181(3)
_cell_measurement_reflns_used    5674
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.04
_cell_volume                     3886.2(11)
_computing_cell_refinement       'SAINT 6.36 (Bruker, 2002)'
_computing_data_collection       'SMART 5.628 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.36 (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31325
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M.; SADABS (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         16165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.075
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.139
_refine_ls_wR_factor_ref         0.146
_reflns_number_gt                6318
_reflns_number_total             16165
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic051211dsi20050721_092216_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309998