Guest Exchange through Facilitated Transport in a Seemingly Impenetrable Hydrogen-Bonded Framework.
Li, Yuantao; Handke, Marcel; Chen, Yu-Sheng; Shtukenberg, Alexander G.; Hu, Chunhua T.; Ward, Michael D.; Journal of the American Chemical Society 140 (2018) 12915–12921; doi:10.1021/jacs.8b07065

data_4132880
_publ_section_title
;
 Guest Exchange through Facilitated Transport in a Seemingly Impenetrable
 Hydrogen-Bonded Framework.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12915
_journal_page_last               12921
_journal_paper_doi               10.1021/jacs.8b07065
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C55.58 H77.45 N9 O12.18 S3'
_chemical_formula_weight         1162.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 118.069(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.210(7)
_cell_length_b                   7.505(2)
_cell_length_c                   24.290(7)
_cell_measurement_reflns_used    4956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.09
_cell_measurement_theta_min      2.19
_cell_volume                     3733.4(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_unetI/netI     0.1681
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            53710
_diffrn_reflns_point_group_measured_fraction_full 0.512
_diffrn_reflns_point_group_measured_fraction_max 0.506
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         14.986
_diffrn_reflns_theta_min         0.970
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.046
_exptl_absorpt_correction_T_max  0.861567
_exptl_absorpt_correction_T_min  0.386802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_description       needle
_exptl_crystal_F_000             1239
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.884
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   1.8(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         11430
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.2129
_refine_ls_R_factor_gt           0.1386
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3236
_refine_ls_wR_factor_ref         0.3789
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                6522
_reflns_number_total             11430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b07065_si_002.cif
_cod_data_source_block           1-synchrotron
_cod_original_cell_volume        3734(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4132880
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              17715
_shelx_hkl_checksum              1425
_shelx_fab_checksum              17359