Alkene Epoxidation Catalysts [Ru(pdc)(tpy)] and [Ru(pdc)(pybox)] Revisited: Revealing a Unique RuIV═O Structure from a Dimethyl Sulfoxide Coordinating Complex
Wang, Ying; Duan, Lele; Wang, Lei; Chen, Hong; Sun, Junliang; Sun, Licheng; Ahlquist, Mårten S. G.; ACS Catalysis 5 (2015) 3966–; doi:10.1021/acscatal.5b00496

data_4513043
_publ_section_title
;
 Alkene Epoxidation Catalysts [Ru(pdc)(tpy)] and [Ru(pdc)(pybox)]
 Revisited: Revealing a Unique RuIV&#x2550;O Structure from a Dimethyl
 Sulfoxide Coordinating Complex
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              3966
_journal_paper_doi               10.1021/acscatal.5b00496
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C24 H20 N4 O5 Ru S'
_chemical_formula_weight         577.57
_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                79.212(4)
_cell_angle_beta                 73.228(5)
_cell_angle_gamma                77.234(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7507(6)
_cell_length_b                   10.3497(5)
_cell_length_c                   14.1618(9)
_cell_measurement_temperature    298(2)
_cell_volume                     1187.17(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w 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  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14847
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_correction_T_min  0.9393
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.308
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0559
_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/[\s^2^(Fo^2^)+(0.0714P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                3849
_reflns_number_total             4841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs5b00496_si_002.cif
_cod_data_source_block           LeLe-1
_cod_depositor_comments          'Adding full bibliography for 4513043.cif.'
_cod_original_cell_volume        1187.17(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513043