Pyridine-2,6-bis(thioether) (SNS) Complexes of Ruthenium as Catalysts for Transfer Hydrogenation
Page, Michael J.; Wagler, Jörg; Messerle, Barbara A.; Organometallics 29 (2010) 3790–; doi:10.1021/om1005319

data_4066579
_publ_section_title
;
 Pyridine-2,6-bis(thioether) (SNS) Complexes of Ruthenium as Catalysts for
 Transfer Hydrogenation
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3790
_journal_paper_doi               10.1021/om1005319
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety
'C46 H74 Ag2 Cl2 N10 Ru2 S4, 2(C2 H3 N), 4(B F4) '
_chemical_formula_sum            'C50 H80 Ag2 B4 Cl2 F16 N12 Ru2 S4'
_chemical_formula_weight         1813.52
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                80.0660(10)
_cell_angle_beta                 87.4700(10)
_cell_angle_gamma                74.8470(10)
_cell_formula_units_Z            1
_cell_length_a                   9.9625(2)
_cell_length_b                   13.7722(2)
_cell_length_c                   13.8646(2)
_cell_measurement_reflns_used    63315
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.568
_cell_measurement_theta_min      2.546
_cell_volume                     1808.63(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Collect, KappaCCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73324
_diffrn_reflns_theta_full        38.00
_diffrn_reflns_theta_max         38.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.728
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         19637
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.7587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                16296
_reflns_number_total             19637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1005319_si_001.cif
_cod_data_source_block           compound6
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066579