A water soluble, anion-binding zwitterionic capsule based on electrostatic interactions between self-complementary hemispheres.
Cresswell, Ammie L; Piepenbrock, Marc-Oliver M; Steed, Jonathan W; Chemical communications (Cambridge, England) 46 (2010) 2787–2789; doi:10.1039/b926149d

data_7105434
_publ_section_title
;
 A water soluble, anion-binding zwitterionic capsule based on
 electrostatic interactions between self-complementary hemispheres.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2787
_journal_page_last               2789
_journal_paper_doi               10.1039/b926149d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C33 H51 N3 O15'
_chemical_formula_weight         729.77
_chemical_name_common            'Ammies Zwitterion'
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                82.800(3)
_cell_angle_beta                 89.161(3)
_cell_angle_gamma                80.989(3)
_cell_formula_units_Z            4
_cell_length_a                   10.5704(15)
_cell_length_b                   17.283(2)
_cell_length_c                   19.733(3)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      56.342
_cell_measurement_theta_min      5.749
_cell_volume                     3532.4(8)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  SMART6000
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31569
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         10199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0662P)^2^+7.3408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                7995
_reflns_number_total             10199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926149d.txt
_cod_data_source_block           08SRV46M.CIF
_cod_original_cell_volume        3532.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105434