Emergent Ion-Gated Binding of Cationic Host-Guest Complexes within Cationic M12L24 Molecular Flasks.
Bruns, Carson J.; Fujita, Daishi; Hoshino, Manabu; Sato, Sota; Stoddart, J. Fraser; Fujita, Makoto; Journal of the American Chemical Society 136 (2014) 12027–; doi:10.1021/ja505296e

data_4122438
_publ_section_title
;
 Emergent Ion-Gated Binding of Cationic Host-Guest Complexes within
 Cationic M12L24 Molecular Flasks.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12027
_journal_paper_doi               10.1021/ja505296e
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C77 H69.5 Br F24 N7.5 O6 P4'
_chemical_formula_weight         1855.69
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.9838(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.6360(7)
_cell_length_b                   13.1360(3)
_cell_length_c                   48.4001(12)
_cell_measurement_temperature    100(2)
_cell_volume                     15471.0(7)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.812
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.812
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            38599
_diffrn_reflns_point_group_measured_fraction_full 0.812
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         61.159
_diffrn_reflns_theta_min         3.810
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       plate
_exptl_crystal_F_000             7544
_exptl_crystal_size_max          0.240
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_exptl_crystal_size_min          0.006
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_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         11358
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+62.0002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8742
_reflns_number_total             11358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja505296e_si_002.cif
_cod_data_source_block           n3311
_cod_depositor_comments
'Adding full bibliography for 4122437--4122438.cif.'
_cod_original_formula_sum        'C77 H69.50 Br F24 N7.50 O6 P4'
_cod_database_code               4122438
_shelx_estimated_absorpt_t_min   0.579
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-4
_shelx_res_checksum              80532
_shelx_hkl_checksum              89237