Switching of <i>Recognition First</i> and <i>Reaction First</i> Mechanisms in Host-Guest Binding Associated with Chemical Reactions.
Sakata, Yoko; Tamiya, Munehiro; Okada, Masahiro; Akine, Shigehisa; Journal of the American Chemical Society 141 (2019) 15597–15604; doi:10.1021/jacs.9b06926

data_4127981
_publ_section_title
;
 Switching of <i>Recognition First</i> and <i>Reaction First</i>
 Mechanisms in Host-Guest Binding Associated with Chemical Reactions.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15597
_journal_page_last               15604
_journal_paper_doi               10.1021/jacs.9b06926
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         C61.50H80Co2F3KN6O16.50S
_chemical_formula_sum            'C61.5 H80 Co2 F3 K N6 O16.5 S'
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_chemical_name_common
;
[LCo2K(C5H11N)2(MeO)2(MeOH)2](CF3SO3)(MeOH)2.5(Et2O)
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_symmetry_space_group_name_Hall  '-C 2yc'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         71.063
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_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker Turbo X-ray Source'
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_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            red
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6398
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+21.1496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5352
_reflns_number_total             6398
_reflns_threshold_expression     'I > 2\s'
_cod_data_source_file            ja9b06926_si_003.cif
_cod_data_source_block           tmy006
_cod_original_formula_sum        'C61.50 H80 Co2 F3 K N6 O16.50 S'
_cod_database_code               4127981
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.408
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_shelx_res_checksum              59457
_shelx_hkl_checksum              71317