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_4122437
_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            'C184.5 H94.5 B9 Br9 F36 N18 O9 Pd4.5'
_chemical_formula_weight         4686.56
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            8
_cell_length_a                   63.1380(3)
_cell_length_b                   63.1380(3)
_cell_length_c                   41.6090(3)
_cell_measurement_temperature    293(2)
_cell_volume                     143648.0(14)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Beamline Scheduling Software at SPring-8'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ShelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.241
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'ADSC Quantum 315 CCD detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.750
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.241
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63010
_diffrn_reflns_point_group_measured_fraction_full 0.241
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         16.625
_diffrn_reflns_theta_min         1.105
_diffrn_source                   'SPring-8 BL38B1 bending magmet'
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9003
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'the program SCALEPACK was used'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.433
_exptl_crystal_description       block
_exptl_crystal_F_000             18324
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1308
_refine_ls_number_reflns         13944
_refine_ls_number_restraints     1866
_refine_ls_restrained_S_all      1.900
_refine_ls_R_factor_all          0.2598
_refine_ls_R_factor_gt           0.2139
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4951
_refine_ls_wR_factor_ref         0.5207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7558
_reflns_number_total             13944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja505296e_si_003.cif
_cod_data_source_block           01
_cod_depositor_comments
'Adding full bibliography for 4122437--4122438.cif.'
_cod_original_cell_volume        143647.9(17)
_cod_original_formula_sum        'C184.50 H94.50 B9 Br9 F36 N18 O9 Pd4.50'
_cod_database_code               4122437
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.958
_shelxl_version_number           2013-4
_shelx_res_checksum              56076
_shelx_hkl_checksum              19239