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_4127983
_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         C57H68Co2F3N6NaO15S
_chemical_formula_sum            'C57 H68 Co2 F3 N6 Na O15 S'
_chemical_formula_weight         1307.08
_chemical_name_common            '[LCo2Na(C5H11N)2(MeO)2(MeOH)2](CF3SO3)(MeOH)2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22098
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.142
_diffrn_reflns_theta_max         67.142
_diffrn_reflns_theta_min         3.639
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    5.475
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0946P)^2^+6.4627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4010
_reflns_number_total             5301
_reflns_threshold_expression     'I > 2\s'
_cod_data_source_file            ja9b06926_si_004.cif
_cod_data_source_block           tmy004d
_cod_database_code               4127983
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.258
_shelx_estimated_absorpt_t_max   0.898
_shelx_res_checksum              3689
_shelx_hkl_checksum              7338