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_7106803
_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, C12 H12 N2, 2(F6 P)'
_chemical_formula_sum            'C54 H62 F12 N4 O14 P2'
_chemical_formula_weight         1281.02
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.794(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8701(3)
_cell_length_b                   22.6954(6)
_cell_length_c                   22.8977(6)
_cell_measurement_reflns_used    13753
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.5546
_cell_measurement_theta_min      3.8922
_cell_volume                     5548.9(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31682
_diffrn_reflns_theta_full        66.66
_diffrn_reflns_theta_max         66.66
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+2.6672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                8046
_reflns_number_total             9701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13472h.txt
_cod_data_source_block           110331_xz_229a
_cod_original_cell_volume        5549.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7106803