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_7105435
_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 H38 F6 N3 O8 P'
_chemical_formula_weight         749.63
_chemical_name_common            'Ammies PF6 acid'
_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                77.5830(10)
_cell_angle_beta                 67.744(2)
_cell_angle_gamma                88.694(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9455(4)
_cell_length_b                   12.1050(5)
_cell_length_c                   12.7773(5)
_cell_measurement_reflns_used    896
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      61.903
_cell_measurement_theta_min      5.220
_cell_volume                     1666.44(11)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21557
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_correction_T_min  0.9340
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7660
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0759P)^2^+0.5252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                5886
_reflns_number_total             7660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926149d.txt
_cod_data_source_block           SRV051.CIF
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105435