Oxidation of Alcohols to Carbonyl Compounds Catalyzed by Oxo-Bridged Dinuclear Cerium Complexes with Pentadentate Schiff-Base Ligands under a Dioxygen Atmosphere
Shirase, Satoru; Shinohara, Koichi; Tsurugi, Hayato; Mashima, Kazushi; ACS Catalysis 8 (2018) 6939–; doi:10.1021/acscatal.8b01718

data_4515570
_publ_section_title
;
 Oxidation of Alcohols to Carbonyl Compounds Catalyzed by Oxo-Bridged
 Dinuclear Cerium Complexes with Pentadentate Schiff-Base Ligands under a
 Dioxygen Atmosphere
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              6939
_journal_paper_doi               10.1021/acscatal.8b01718
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C26 H35 Ce N5 O8, C6 H16 N'
_chemical_formula_sum            'C32 H51 Ce N6 O8'
_chemical_formula_weight         787.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                67.599(3)
_cell_angle_beta                 80.635(4)
_cell_angle_gamma                78.648(4)
_cell_formula_units_Z            4
_cell_length_a                   11.5006(6)
_cell_length_b                   17.4646(8)
_cell_length_c                   20.0865(9)
_cell_measurement_reflns_used    10153
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     3639.9(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82710
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         3.035
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1628.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     865
_refine_ls_number_reflns         16648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0202P)^2^+1.8601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14773
_reflns_number_total             16648
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cs8b01718_si_001.cif
_cod_data_source_block           complex3c
_cod_database_code               4515570
_shelx_res_checksum              48230
_shelx_hkl_checksum              78323