Positive Homotropic Allosteric Binding of Benzenediols in a Hydrindacene-Based Exoditopic Receptor: Cooperativity in Amide Hydrogen Bonding
Hidetoshi Kawai; Ryo Katoono; Kouki Nishimura; Shunsuke Matsuda; Kenshu Fujiwara; Takashi Tsuji; Takanori Suzuki; Journal of the American Chemical Society 126 (2004) 5034–5035; doi:10.1021/ja049336p

data_4112499
_publ_section_title
;
 Positive Homotropic Allosteric Binding of Benzenediols in a
 Hydrindacene-Based Exoditopic Receptor: Cooperativity in Amide Hydrogen
 Bonding
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5034
_journal_page_last               5035
_journal_paper_doi               10.1021/ja049336p
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C64 H60 N2 O10 '
_chemical_formula_sum            'C64 H60 N2 O10'
_chemical_formula_weight         1017.19
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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'
_cell_angle_alpha                90
_cell_angle_beta                 102.408(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   19.963(7)
_cell_length_c                   15.750(6)
_cell_measurement_reflns_used    6269
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2560.1(16)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
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_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.046
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_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Block
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_exptl_crystal_size_min          0.100
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           '_010710'
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_cod_original_formula_sum        'C64 H60 N2 O10 '
_cod_database_code               4112499