Assembly of Amphiphilic Baskets into Stimuli-Responsive Vesicles. Developing a Strategy for the Detection of Organophosphorus Chemical Nerve Agents
Shigui Chen; Yian Ruan; Jason D. Brown; Judith Gallucci; Veselin Maslak; Christopher M. Hadad; Jovica D. Badjić; Journal of the American Chemical Society 135 (2013) 14964–14967; doi:10.1021/ja408585j

data_4120926
_publ_contact_author_address
;Department of Chemistry
The Ohio State University
100 West 18th Avenue
Columbus, OH 43210
USA
;
_publ_contact_author_email       gallucci.1@osu.edu
_publ_contact_author_name        'Gallucci, Judith C.'
_publ_section_title
;
 Assembly of Amphiphilic Baskets into Stimuli-Responsive Vesicles.
 Developing a Strategy for the Detection of Organophosphorus Chemical
 Nerve Agents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14964
_journal_page_last               14967
_journal_paper_doi               10.1021/ja408585j
_journal_volume                  135
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C51 H36 N6 O12),2(C H2 Cl2), C4 H8 O2, H2 O'
_chemical_formula_sum            'C108 H86 Cl4 N12 O27'
_chemical_formula_weight         2125.68
_chemical_name_common            'Badjic 1959'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-07-12T15:45:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.123(1)
_cell_angle_beta                 77.886(1)
_cell_angle_gamma                77.704(1)
_cell_formula_units_Z            2
_cell_length_a                   16.3360(2)
_cell_length_b                   17.1738(2)
_cell_length_c                   20.1389(2)
_cell_measurement_reflns_used    17739
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.018
_cell_measurement_wavelength     0.71073
_cell_volume                     5035.23(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2004 (Giacovazzo, et al.)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.148698E-1
_diffrn_orient_matrix_UB_12      0.142914E-1
_diffrn_orient_matrix_UB_13      0.451125E-1
_diffrn_orient_matrix_UB_21      0.597664E-1
_diffrn_orient_matrix_UB_22      0.87063E-2
_diffrn_orient_matrix_UB_23      -0.42614E-2
_diffrn_orient_matrix_UB_31      -0.145566E-1
_diffrn_orient_matrix_UB_32      0.616514E-1
_diffrn_orient_matrix_UB_33      -0.301718E-1
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            120874
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.301
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1397
_refine_ls_number_reflns         17741
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1104P)^2^+5.8847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2124
_reflns_number_gt                12301
_reflns_number_total             17741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja408585j_si_001.cif
_cod_data_source_block           Badjic1959
_cod_original_cell_volume        5035.24(11)
_cod_database_code               4120926