Dehydrogenative Oxidation of Alcohols in Aqueous Media Using Water-Soluble and Reusable Cp*Ir Catalysts Bearing a Functional Bipyridine Ligand
Ryoko Kawahara; Ken-ichi Fujita; Ryohei Yamaguchi; Journal of the American Chemical Society 134 (2012) 3643–3646; doi:10.1021/ja210857z

data_4117559
_publ_contact_author_email       fujitak@kagaku.mbox.media.kyoto-u.ac.jp
_publ_contact_author_name        'Ken-ichi Fujita'
_publ_section_title
;
 Dehydrogenative Oxidation of Alcohols in Aqueous Media Using
 Water-Soluble and Reusable Cp*Ir Catalysts Bearing a Functional
 Bipyridine Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3643
_journal_page_last               3646
_journal_paper_doi               10.1021/ja210857z
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C22 H29 F6 Ir N2 O11 S2'
_chemical_formula_sum            'C22 H29 F6 Ir N2 O11 S2'
_chemical_formula_weight         867.81
_space_group_IT_number           2
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 95.5915(8)
_cell_angle_gamma                117.3029(8)
_cell_formula_units_Z            2
_cell_length_a                   11.3728(3)
_cell_length_b                   11.5600(4)
_cell_length_c                   14.2743(5)
_cell_measurement_reflns_used    12138
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.06
_cell_volume                     1544.30(9)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.563
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                5464
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja210857z_si_002.cif
_cod_data_source_block           complex2b
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