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_4119617
_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         'C25 H35 Co N2 Na O6'
_chemical_formula_sum            'C25 H35 Co N2 Na O6'
_chemical_formula_weight         541.48
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.303(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.077(3)
_cell_length_b                   13.289(3)
_cell_length_c                   15.271(4)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      3.05
_cell_volume                     2833.6(12)
_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  0.1538
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21898
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             1140.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.920
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     316
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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^)+(0.1084P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2479
_reflns_number_gt                3502
_reflns_number_total             4965
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja400367h_si_004.cif
_cod_data_source_block           azy030-Co2(piv)2(bpy)2(OBn
_cod_original_cell_volume        2833.6(11)
_cod_database_code               4119617