Allylic C-H Bond Activation on a Sulfur Center of a Disulfide-Bridged Diruthenium Complex with Concomitant Formation of C-S Bonds
Md. Munkir Hossain; Yong-Shou Lin; Hiroyasu Sugiyama; Kazuko Matsumoto; Journal of the American Chemical Society 122 (2000) 172–173; doi:10.1021/ja993402j

data_4115874
_publ_section_title
;
 Allylic C-H Bond Activation on a Sulfur Center of a Disulfide-Bridged
 Diruthenium Complex with Concomitant Formation of C-S Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              172
_journal_page_last               173
_journal_paper_doi               10.1021/ja993402j
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C33 H64 F12 N6 O24 P4 Ru2 S6'
_chemical_formula_weight         1675.28
_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
_cell_angle_alpha                104.6790(10)
_cell_angle_beta                 91.8260(10)
_cell_angle_gamma                91.5350(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6240(5)
_cell_length_b                   13.4087(5)
_cell_length_c                   20.2605(7)
_cell_measurement_temperature    223(2)
_cell_volume                     3313.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21431
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.848
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         14759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          3.686
_refine_ls_shift/su_mean         0.228
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                10125
_reflns_number_total             14759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja993402j_1.cif
_cod_data_source_block           JA993402J-237
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4115874