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_1508202
_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
'Na4, [C62 H68 N16 O24 S4, (C2 H F3 O2)], 10(C2 H F3 O2), 12.5(H2 O)'
_chemical_formula_sum            'C42 H52 F16.5 N8 Na2 O29.25 S2'
_chemical_formula_weight         1560.52
_chemical_name_common            Na4[TFA@CB].10TFA.12.5H2O
_chemical_name_systematic
;
Na4[TFA@CB].10TFA.12.5H2O
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                80.7050(10)
_cell_angle_beta                 87.9730(10)
_cell_angle_gamma                75.3600(10)
_cell_formula_units_Z            4
_cell_length_a                   19.457(2)
_cell_length_b                   23.652(2)
_cell_length_c                   29.876(3)
_cell_measurement_reflns_used    63011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.2
_cell_volume                     13128(2)
_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 11.198
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      610,610,610,650
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0435726
_diffrn_orient_matrix_UB_12      -0.0004466
_diffrn_orient_matrix_UB_13      0.0186971
_diffrn_orient_matrix_UB_21      -0.0225084
_diffrn_orient_matrix_UB_22      -0.0116827
_diffrn_orient_matrix_UB_23      -0.0254731
_diffrn_orient_matrix_UB_31      0.0204125
_diffrn_orient_matrix_UB_32      -0.0426814
_diffrn_orient_matrix_UB_33      0.0123259
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            119514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6372
_exptl_crystal_id
VIsaacs%5Cu005cDaMaMoto2%20%22b%22%20at%20100K%0Ap0%0A.
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.52
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2219
_refine_ls_number_reflns         46074
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.1080
_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^+87.3P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2313
_refine_ls_wR_factor_ref         0.2375
_reflns_number_gt                35361
_reflns_number_total             46074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1326-s3.cif
_cod_data_source_block           1989
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

2023-04-18
Z value changed to a logical value. The given formula is
very different from that obtained from the list of atoms anyway.
                 miguel
;
_cod_original_formula_units_Z            8
_cod_original_cell_volume        13127(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C42 H52 F16.50 N8 Na2 O29.25 S2'
_cod_database_code               1508202
_diffrn_measurement_frame_width-ccd -0.299988
_diffrn_measurement_total_frames-ccd 2480
_diffrn_measurement_frame_time-ccd 30
_diffrn_measurement_total_time-ccd 24.8
_diffrn_detector_distance-ccd    6.0000
_diffrn_measurement_frame_size-ccd 512