Molecular Container Assembly Capable of Controlling Binding and Release of Its Guest Molecules: Reversible Encapsulation of Organic Molecules in Sodium Ion Complexed Cucurbituril
You-Moon Jeon; Jaheon Kim; Dongmok Whang; Kimoon Kim; Journal of the American Chemical Society 118 (1996) 9790–9791; doi:10.1021/ja962071x

data_4117180
_publ_contact_author
;
     Dr. Kimoon Kim
     Department of Chemistry and Center for Biofunctional Molecules
     Pohang University of Science and Technology
     San 31 Hyojadong, Pohang 790-784
     South Korea
;
_publ_contact_author_email       KKIM@VISION.POSTECH.AC.KR
_publ_contact_author_fax         '(82) 562 279 3399'
_publ_section_title
;
 Molecular Container Assembly Capable of Controlling Binding and Release
 of Its Guest Molecules: Reversible Encapsulation of Organic Molecules in
 Sodium Ion Complexed Cucurbituril
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9790
_journal_page_last               9791
_journal_paper_doi               10.1021/ja962071x
_journal_volume                  118
_journal_year                    1996
_chemical_formula_moiety
'C36 H36 N24 O12 NA4 (H2 O)10 4+, 3(H2 O), (S O4)2 4-, 10(H2 O)'
_chemical_formula_structural
'((C36 H36 N24 O12) NA4 (H2 O)10 (H2 O)3) (S O4)2 (H2 O)10'
_chemical_formula_sum            'C36 H82 N24 Na4 O43 S2'
_chemical_formula_weight         1695.37
_chemical_name_common            'sodium ion complexed cucurbituril'
_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             96-6-22
_audit_creation_method           SHELXL-93
_audit_update_record             ' 96-6-22 text and data added by Kimoon Kim'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.64(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.566(4)
_cell_length_b                   14.312(2)
_cell_length_c                   19.365(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.20
_cell_measurement_theta_min      11.81
_cell_volume                     3398.3(15)
_computing_cell_refinement
'CELDIM (CAD4 Diffractometer Control Software)'
_computing_data_collection       'CAD4 Diffractometer Control Software'
_computing_data_reduction        'MolEN (Enraf-Nonius)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'profile data from omega scans'
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4410
_diffrn_reflns_theta_max         22.04
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.227
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.161
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_obs          0.0649
_refine_ls_shift/esd_max         -0.282
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+6.6748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1872
_refine_ls_wR_factor_obs         0.1780
_reflns_number_observed          3467
_reflns_number_total             4182
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja962071x_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+6.6748P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+6.6748P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3398(1)
_cod_database_code               4117180