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_1513098
_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), (C12 H13 N7), 26(H2 O), 2Cl'
_chemical_formula_sum            'C54 H107 Cl2 N35 O40'
_chemical_formula_weight         1957.65
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-08-22
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr  9 2013 14:06:00, GUI svn.r4458)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   35.5457(6)
_cell_length_b                   35.5457(6)
_cell_length_c                   29.5785(8)
_cell_measurement_reflns_used    10128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.6604
_cell_measurement_theta_min      3.1535
_cell_volume                     37372.3(13)
_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
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33034
_diffrn_reflns_theta_full        61.50
_diffrn_reflns_theta_max         61.50
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.8624
_exptl_absorpt_correction_T_min  0.7502
_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            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         14294
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.1123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2377
_reflns_number_gt                9643
_reflns_number_total             14294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mp400529m_si_003.cif
_cod_data_source_block           exp_4163
_cod_original_cell_volume        37372.2(13)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1513098
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C6-C1 \\sim C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C6
 with sigma of 0.01
3. Restrained planarity
 C6, C5, C1, C2, C4, C3
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C36(H36), C39(H39), C38(H38), C30(H30), C31(H31), C40(H40), C33(H33),
 C37(H37), C27(H27), C32(H32), C35(H35), C34(H34), C29(H29), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C24(H24a,H24b), C44(H44a,H44b), C14(H14a,H14b), C50(H50a,
 H50b), C26(H26a,H26b), C22(H22a,H22b), C52(H52a,H52b), C16(H16a,H16b),
 C20(H20a,H20b), C48(H48a,H48b), C46(H46a,H46b), C54(H54a,H54b), C42(H42a,H42b)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C2(H2), C4(H4), C3(H3)
5.d X=CH2 refined with riding coordinates:
 N1(H1a,H1b), N4(H4a,H4b), N6(H6a,H6b)
;