An Amphiphilic Pillar[5]arene: Synthesis, Controllable Self-Assembly in Water, and Application in Calcein Release and TNT Adsorption
Yong Yao; Min Xue; Jianzhuang Chen; Mingming Zhang; Feihe Huang; Journal of the American Chemical Society 134 (2012) 15712–15715; doi:10.1021/ja3076617

data_4118702
_publ_contact_author_address
;
 Department of Chemistry
 Zhejiang University
 Hangzhou 310027, P. R. China
;
_publ_contact_author_email       fhuang@zju.edu.cn
_publ_contact_author_fax         86-571-87953189
_publ_contact_author_name        'Feihe Huang'
_publ_contact_author_phone       86-571-87953189
_publ_section_title
;
 An Amphiphilic Pillar[5]arene: Synthesis, Controllable Self-Assembly in
 Water, and Application in Calcein Release and TNT Adsorption
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15712
_journal_page_last               15715
_journal_paper_doi               10.1021/ja3076617
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C75 H100 O20'
_chemical_formula_sum            'C75 H100 O20'
_chemical_formula_weight         1321.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.517(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5208(8)
_cell_length_b                   19.0796(5)
_cell_length_c                   22.3223(8)
_cell_measurement_reflns_used    7991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.4192
_cell_measurement_theta_min      3.3318
_cell_volume                     8339.3(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29880
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.8709
_exptl_absorpt_correction_T_min  0.8267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         14165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1145P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                9994
_reflns_number_total             14165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3076617_si_002.cif
_cod_data_source_block           2a
_cod_original_cell_volume        8339.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4118702