Mechanistic insight into catalytic oxidations of organic compounds by ruthenium(iv)-oxo complexes with pyridylamine ligands
Ohzu, Shingo; Ishizuka, Tomoya; Hirai, Yuichirou; Jiang, Hua; Sakaguchi, Miyuki; Ogura, Takashi; Fukuzumi, Shunichi; Kojima, Takahiko; Chemical Science 3 (2012) 3421–; doi:10.1039/c2sc21195e

data_1556368
_publ_section_title
;
 Mechanistic insight into catalytic oxidations of organic compounds by
 ruthenium(iv)-oxo complexes with pyridylamine ligands
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              3421
_journal_paper_doi               10.1039/c2sc21195e
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C24.5 H25 Cl3 F12 N5 O P2 Ru'
_chemical_formula_weight         902.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.573(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3277(18)
_cell_length_b                   18.234(3)
_cell_length_c                   15.932(3)
_cell_measurement_temperature    120(2)
_cell_volume                     3262.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14262
_diffrn_reflns_theta_full        24.29
_diffrn_reflns_theta_max         24.29
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.8367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?^2^(Fo^2^)+(0.0683P)^2^+9.6866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                3975
_reflns_number_total             5258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21195e.txt
_cod_data_source_block           kyo11
_cod_original_cell_volume        3262.1(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24.50 H25 Cl3 F12 N5 O P2 Ru'
_cod_database_code               1556368