Formation of a Ruthenium(IV)-Oxo Complex by Electron-Transfer Oxidation of a Coordinatively Saturated Ruthenium(II) Complex and Detection of Oxygen-Rebound Intermediates in C-H Bond Oxygenation
Takahiko Kojima; Kazuya Nakayama; Kenichiro Ikemura; Takashi Ogura; Shunichi Fukuzumi; Journal of the American Chemical Society 133 (2011) 11692–11700; doi:10.1021/ja2037645

data_4106470
_publ_section_title
;
 Formation of a Ruthenium(IV)-Oxo Complex by Electron-Transfer Oxidation
 of a Coordinatively Saturated Ruthenium(II) Complex and Detection of
 Oxygen-Rebound Intermediates in C-H Bond Oxygenation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11692
_journal_page_last               11700
_journal_paper_doi               10.1021/ja2037645
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C28 H29 F18 N6 O2 P3 Ru '
_chemical_formula_sum            'C28 H29 F18 N6 O2 P3 Ru'
_chemical_formula_weight         1017.54
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   19.516(4)
_cell_length_b                   12.763(2)
_cell_length_c                   28.775(5)
_cell_measurement_reflns_used    8538
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7167(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            52108
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       block
_exptl_crystal_F_000             4048.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.52
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8201
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0703P)^2^+34.5823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                7582
_reflns_number_total             8201
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja2037645_si_002.cif
_cod_data_source_block           '__090302RuO'
_cod_original_formula_sum        'C28 H29 F18 N6 O2 P3 Ru '
_cod_database_code               4106470