Guest Encapsulation in a Water-Soluble Molecular Capsule Based on Ionic Interactions
Francesca Corbellini; Luigi Di Costanzo; Mercedes Crego-Calama; Silvano Geremia; David N. Reinhoudt; Journal of the American Chemical Society 125 (2003) 9946–9947; doi:10.1021/ja034535e

data_4114065
_publ_section_title
;
 Guest Encapsulation in a Water-Soluble Molecular Capsule Based on Ionic
 Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9946
_journal_page_last               9947
_journal_paper_doi               10.1021/ja034535e
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C104 H144 N8 O33.5 S4'
_chemical_formula_weight         1986.3
_chemical_name_common            'non-covalent capsule   '
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2003-01-24T18:35:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.1
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.594
_cell_length_b                   21.648
_cell_length_c                   23.914
_cell_measurement_temperature    100
_cell_volume                     11149.707
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'MARCCD DETECTOR'
_diffrn_measurement_method       'oscillation around phi'
_diffrn_radiation_source         'Elettra Synchrotron, Trieste'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.0000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12473
_diffrn_reflns_theta_full        31.77
_diffrn_reflns_theta_max         31.77
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.468
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       'rod shaped'
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.032(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   2.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1446
_refine_ls_number_reflns         12473
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      2.007
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.1604
_refine_ls_shift/su_max          1.791
_refine_ls_shift/su_mean         0.051
_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          0.4451
_refine_ls_wR_factor_ref         0.4557
_reflns_number_gt                9920
_reflns_number_total             12473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja034535esi20030716_101834.cif
_cod_data_source_block           last
_cod_original_cell_volume        11141
_cod_original_formula_sum        'C104 H144 N8 O33.50 S4'
_cod_database_code               4114065