Mechanism of the cooperative Si‒H bond activation at Ru‒S bonds
Stahl, Timo; Hrobárik, Peter; Königs, C. David F.; Ohki, Yasuhiro; Tatsumi, Kazuyuki; Kemper, Sebastian; Kaupp, Martin; Klare, Hendrik F. T.; Oestreich, Martin; Chem. Sci. 6 (2015) 4324–; doi:10.1039/C5SC01035G

data_1519717
_publ_section_title
;
 Mechanism of the cooperative Si--H bond activation at Ru--S bonds
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4324
_journal_paper_doi               10.1039/C5SC01035G
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C78 H76 B F24 P Ru S Si2'
_chemical_formula_sum            'C78 H76 B F24 P Ru S Si2'
_chemical_formula_weight         1700.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_update_record
;
2015-03-21 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                67.256(7)
_cell_angle_beta                 76.552(8)
_cell_angle_gamma                73.916(8)
_cell_formula_units_Z            2
_cell_length_a                   13.1832(15)
_cell_length_b                   16.891(2)
_cell_length_c                   20.072(3)
_cell_measurement_reflns_used    17887
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     3920.8(9)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48815
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.590
_refine_diff_density_min         -1.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     972
_refine_ls_number_reflns         17887
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0875P)^2^+6.1107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                14847
_reflns_number_total             17887
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5sc01035g2.cif
_cod_data_source_block           david03
_cod_depositor_comments
'Adding full bibliography for 1519717--1519719.cif.'
_cod_database_code               1519717