pH-dependent binding of guests in the cavity of a polyhedral coordination cage: reversible uptake and release of drug molecules
Cullen, William; Turega, Simon; Hunter, Christopher A.; Ward, Michael D.; Chem. Sci. 6 (2015) 625–; doi:10.1039/C4SC02090A

data_1517271
_publ_section_title
;
 pH-dependent binding of guests in the cavity of a polyhedral coordination
 cage: reversible uptake and release of drug molecules
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              625
_journal_paper_doi               10.1039/C4SC02090A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C360 H300 Co8 N72 O24, C11 H15 O2, 8(B F4)'
_chemical_formula_sum            'C371 H328 B16 Co8 F64 N72 O26'
_chemical_formula_weight         8071.43
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.152(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   39.1227(10)
_cell_length_c                   41.964(3)
_cell_measurement_reflns_used    69977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     42973(4)
_computing_cell_refinement
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_data_reduction
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            147295
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.001
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16552
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         1.923
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         49124
_refine_ls_number_restraints     2560
_refine_ls_restrained_S_all      1.490
_refine_ls_R_factor_all          0.2260
_refine_ls_R_factor_gt           0.1630
_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          0.4367
_refine_ls_wR_factor_ref         0.4692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20908
_reflns_number_total             49124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc02090a2.cif
_cod_data_source_block           2014ncs0166
_cod_depositor_comments          'Adding full bibliography for 1517271.cif.'
_cod_database_code               1517271
_shelxl_version_number           2013-4
_shelx_res_checksum              92204