Dual-Cavity Basket Promotes Encapsulation in Water in an Allosteric Fashion.
Chen, Shigui; Yamasaki, Makoto; Polen, Shane; Gallucci, Judith; Hadad, Christopher M.; Badjić, Jovica D; Journal of the American Chemical Society 137 (2015) 12276–12281; doi:10.1021/jacs.5b06041

data_4124564
_publ_section_title
;
 Dual-Cavity Basket Promotes Encapsulation in Water in an Allosteric
 Fashion.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12276
_journal_page_last               12281
_journal_paper_doi               10.1021/jacs.5b06041
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C72 H54 O24, C6.45 H25.8 O6.45'
_chemical_formula_sum            'C78.45 H79.8 O30.45'
_chemical_formula_weight         1509.82
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-05-20T16:19:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.1282(4)
_cell_length_b                   19.9934(4)
_cell_length_c                   40.5716(7)
_cell_measurement_reflns_used    10851
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.02
_cell_measurement_wavelength     0.71073
_cell_volume                     15516.1(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XM v.2013/2, SHELXTL package (Bruker AXS, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_UB_11      -0.043711
_diffrn_orient_matrix_UB_12      0.020271
_diffrn_orient_matrix_UB_13      -0.009111
_diffrn_orient_matrix_UB_21      -0.015972
_diffrn_orient_matrix_UB_22      0.010787
_diffrn_orient_matrix_UB_23      0.02286
_diffrn_orient_matrix_UB_31      0.023819
_diffrn_orient_matrix_UB_32      0.044434
_diffrn_orient_matrix_UB_33      -0.001393
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            83152
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        22.496
_diffrn_reflns_theta_max         22.496
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.1
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6353
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.51
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 3754 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         20129
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.207
_refine_ls_R_factor_gt           0.1296
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_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          0.3167
_refine_ls_wR_factor_ref         0.3682
_reflns_number_gt                11919
_reflns_number_total             20129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b06041_si_001.cif
_cod_data_source_block           Badjic1989
_cod_original_formula_sum        'C78.45 H79.80 O30.45'
_cod_database_code               4124564