Enzyme-Like Catalysis via Ternary Complex Mechanism: Alkoxy-Bridged Dinuclear Cobalt Complex Mediates Chemoselective O-Esterification over N-Amidation
Yukiko Hayashi; Stefano Santoro; Yuki Azuma; Fahmi Himo; Takashi Ohshima; Kazushi Mashima; Journal of the American Chemical Society 135 (2013) 6192–6199; doi:10.1021/ja400367h

data_4119615
_publ_section_title
;
 Enzyme-Like Catalysis via Ternary Complex Mechanism: Alkoxy-Bridged
 Dinuclear Cobalt Complex Mediates Chemoselective O-Esterification over
 N-Amidation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6192
_journal_page_last               6199
_journal_paper_doi               10.1021/ja400367h
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C60 H68 Co2 N4 O6'
_chemical_formula_sum            'C60 H68 Co2 N4 O6'
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.919(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.416(8)
_cell_length_b                   15.759(11)
_cell_length_c                   16.874(12)
_cell_measurement_reflns_used    4329
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.25
_cell_volume                     2760(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25853
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1116.00
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1074P)^2^+2.0073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2485
_reflns_number_gt                3278
_reflns_number_total             6084
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja400367h_si_002.cif
_cod_data_source_block           HYS1356
_cod_original_cell_volume        2760(4)
_cod_database_code               4119615