Dehydrogenative Oxidation of Alcohols in Aqueous Media Catalyzed by a Water-Soluble Dicationic Iridium Complex Bearing a Functional N-Heterocyclic Carbene Ligand without Using Base
Fujita, Ken-ichi; Tamura, Ryuichi; Tanaka, Yuhi; Yoshida, Masato; Onoda, Mitsuki; Yamaguchi, Ryohei; ACS Catalysis 7 (2017) 7226–; doi:10.1021/acscatal.7b02560

data_4514207
_publ_section_title
;
 Dehydrogenative Oxidation of Alcohols in Aqueous Media Catalyzed by a
 Water-Soluble Dicationic Iridium Complex Bearing a Functional
 N-Heterocyclic Carbene Ligand without Using Base
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              7226
_journal_paper_doi               10.1021/acscatal.7b02560
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C21 H26 F6 Ir N3 O8 S2'
_chemical_formula_sum            'C21 H26 F6 Ir N3 O8 S2'
_chemical_formula_weight         818.78
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   15.8414(2)
_cell_length_b                   14.5592(2)
_cell_length_c                   24.0253(4)
_cell_measurement_reflns_used    31786
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.05
_cell_volume                     5541.15(14)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            50487
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.073
_exptl_absorpt_correction_T_max  0.467
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3200.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.050
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6212
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0014Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                5308
_reflns_number_total             6212
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            cs7b02560_si_002.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 4514207--4514208.cif.'
_cod_database_code               4514207