Acyclic cucurbit[n]uril molecular containers enhance the solubility and bioactivity of poorly soluble pharmaceuticals.
Ma, Da; Hettiarachchi, Gaya; Nguyen, Duc; Zhang, Ben; Wittenberg, James B.; Zavalij, Peter Y.; Briken, Volker; Isaacs, Lyle; Nature chemistry 4 (2012) 503–510; doi:10.1038/nchem.1326

data_1508201
_publ_section_title
;
 Acyclic cucurbit[n]uril molecular containers enhance the solubility and
 bioactivity of poorly soluble pharmaceuticals.
;
_journal_issue                   6
_journal_name_full               'Nature chemistry'
_journal_page_first              503
_journal_page_last               510
_journal_paper_doi               10.1038/nchem.1326
_journal_volume                  4
_journal_year                    2012
_chemical_formula_moiety
'(C54 H68 N16 O24 S4),  7(C2 H F3 O2),  8.62(H2O)'
_chemical_formula_sum            'C68 H92.24 F21 N16 O46.62 S4'
_chemical_formula_weight         566.37
_chemical_name_common            CB-SO3
_chemical_name_systematic
;
CB-SO3
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            17
_cell_length_a                   18.9372(19)
_cell_length_b                   27.548(3)
_cell_length_c                   18.7708(18)
_cell_measurement_reflns_used    26733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.2
_cell_volume                     9623.9(17)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      610,610,90
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0192703
_diffrn_orient_matrix_UB_12      -0.0269871
_diffrn_orient_matrix_UB_13      -0.0264757
_diffrn_orient_matrix_UB_21      0.0154388
_diffrn_orient_matrix_UB_22      -0.0176950
_diffrn_orient_matrix_UB_23      0.0468062
_diffrn_orient_matrix_UB_31      -0.0477215
_diffrn_orient_matrix_UB_32      -0.0166214
_diffrn_orient_matrix_UB_33      -0.0068222
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46431
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4953
_exptl_crystal_id                'Isaacs/DaMa SulfoHost-rocuronium @ 100K'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1623
_refine_ls_number_reflns         16925
_refine_ls_number_restraints     1607
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.01P)^2^+57.5P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                14489
_reflns_number_total             16925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1326-s2.cif
_cod_data_source_block           1864
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        9623.9(16)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1508201
_diffrn_measurement_frame_width-ccd -0.3
_diffrn_measurement_total_frames-ccd 1310
_diffrn_measurement_frame_time-ccd 30
_diffrn_measurement_total_time-ccd 13.5
_diffrn_detector_distance-ccd    6.400
_diffrn_measurement_frame_size-ccd 512