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_4514208
_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         'C20 H25 F3 Ir N3 O5 S'
_chemical_formula_sum            'C20 H25 F3 Ir N3 O5 S'
_chemical_formula_weight         668.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                83.082(3)
_cell_angle_beta                 88.989(3)
_cell_angle_gamma                83.868(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5878(15)
_cell_length_b                   10.2028(16)
_cell_length_c                   11.8401(18)
_cell_measurement_reflns_used    3774
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      3.10
_cell_volume                     1143.2(3)
_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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0466
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11033
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.009
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.070
_refine_diff_density_min         -1.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5098
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0007Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                4738
_reflns_number_total             5098
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            cs7b02560_si_003.cif
_cod_data_source_block           complex8
_cod_depositor_comments
'Adding full bibliography for 4514207--4514208.cif.'
_cod_database_code               4514208