The Delivery of Triamterene by Cucurbit[7]uril: Synthesis, Structures and Pharmacokinetics Study.
Ma, Wen-Juan; Chen, Jia-Mei; Jiang, Long; Yao, Jia; Lu, Tong-Bu; Molecular pharmaceutics 10 (2013) 4698–4705; doi:10.1021/mp400529m

data_1513097
_publ_section_title
;
 The Delivery of Triamterene by Cucurbit[7]uril: Synthesis, Structures and
 Pharmacokinetics Study.
;
_journal_issue                   12
_journal_name_full               'Molecular pharmaceutics'
_journal_page_first              4698
_journal_page_last               4705
_journal_paper_doi               10.1021/mp400529m
_journal_volume                  10
_journal_year                    2013
_chemical_formula_moiety         '(C42 H42 N28 O14), 22(H2 O)'
_chemical_formula_sum            'C42 H86 N28 O36'
_chemical_formula_weight         1559.30
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-08-24
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.268(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3872(6)
_cell_length_b                   13.6881(3)
_cell_length_c                   44.9208(12)
_cell_measurement_reflns_used    17279
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      65.9514
_cell_measurement_theta_min      2.9882
_cell_volume                     15193.4(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_details
;
  1 omega  -77.00  -36.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5438  126.0000   60.0000 41

  2 omega   30.00   56.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5438  -57.0000   90.0000 26

  3 omega   42.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5438 -126.0000  -60.0000 54

  4 omega   12.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5438   57.0000 -120.0000 103

  5 omega -157.00 -106.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000 -126.0000   90.0000 51

  6 omega   15.00   52.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       91.2468  -30.0000 -150.0000 37

  7 omega   13.00   45.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       91.2468  -30.0000  120.0000 32

  8 omega   17.00   71.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       91.2468  -45.0000   90.0000 54

  9 omega   20.00   68.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       91.2468  -45.0000    0.0000 48

 10 omega   19.00  114.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       91.2468  -77.0000  -60.0000 95

 11 omega   18.00   69.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       91.2468  -30.0000  -60.0000 51

 12 omega   20.00   69.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       91.2468  -30.0000   30.0000 49
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0180390000
_diffrn_orient_matrix_UB_12      -0.1029712000
_diffrn_orient_matrix_UB_13      0.0119699000
_diffrn_orient_matrix_UB_21      0.0570607000
_diffrn_orient_matrix_UB_22      0.0199264000
_diffrn_orient_matrix_UB_23      -0.0050185000
_diffrn_orient_matrix_UB_31      0.0175317000
_diffrn_orient_matrix_UB_32      0.0408555000
_diffrn_orient_matrix_UB_33      0.0327450000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56251
_diffrn_reflns_theta_full        66.06
_diffrn_reflns_theta_max         66.06
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         25477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                16132
_reflns_number_total             25477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mp400529m_si_002.cif
_cod_data_source_block           exp_3856
_cod_database_code               1513097
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C25(H25), C28(H28), C27(H27), C24(H24), C59(H59), C23(H23),
 C22(H22), C15(H15), C60(H60), C21(H21), C64(H64), C61(H61), C20(H20), C62(H62),
  C57(H57), C19(H19), C63(H63), C58(H58), C16(H16), C66(H66), C65(H65),
 C67(H67), C17(H17), C18(H18), C68(H68), C70(H70), C69(H69)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C40(H40A,H40B), C38(H38A,H38B), C14(H14A,
 H14B), C76(H76A,H76B), C74(H74A,H74B), C42(H42A,H42B), C36(H36A,H36B), C8(H8A,
 H8B), C54(H54A,H54B), C6(H6A,H6B), C34(H34A,H34B), C56(H56A,H56B), C78(H78A,
 H78B), C52(H52A,H52B), C80(H80A,H80B), C48(H48A,H48B), C2(H2A,H2B), C72(H72A,
 H72B), C32(H32A,H32B), C84(H84A,H84B), C44(H44A,H44B), C50(H50A,H50B),
 C82(H82A,H82B), C4(H4A,H4B), C46(H46A,H46B), C30(H30A,H30B)
;