pH-responsive Assembly and Disassembly of a Supramolecular Cryptand-based Pseudorotaxane Driven by p-p Stacking Interactions
Xuzhou Yan; Mingming Zhang; Peifa Wei; Bo Zheng; Xiaodong Chi; Xiaofan Ji; Feihe Huang; Chem.Commun. 47 (2011) 9840–; doi:10.1039/c1cc13472h

data_7106804
_publ_section_title
;
 pH-responsive Assembly and Disassembly of a Supramolecular Cryptand-based
 Pseudorotaxane Driven by p-p Stacking Interactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              9840
_journal_paper_doi               10.1039/c1cc13472h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C42 H50 N2 O14, C26 H24 N2, 2(F6 P)'
_chemical_formula_sum            'C68 H74 F12 N4 O14 P2'
_chemical_formula_weight         1461.25
_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                85.387(3)
_cell_angle_beta                 84.518(3)
_cell_angle_gamma                70.803(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7621(4)
_cell_length_b                   12.8281(5)
_cell_length_c                   29.8195(11)
_cell_measurement_reflns_used    16788
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.4533
_cell_measurement_theta_min      2.9791
_cell_volume                     3864.8(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_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      100(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29018
_diffrn_reflns_theta_full        66.56
_diffrn_reflns_theta_max         66.56
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.7564
_exptl_absorpt_correction_T_min  0.6618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         1.455
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         13386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+4.9002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                11455
_reflns_number_total             13386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13472h.txt
_cod_data_source_block           110404_xz_229b
_cod_database_code               7106804