Environmentally Responsive Threading, Dethreading, and Fixation of Anion-Induced Pseudorotaxanes
Han-Yuan Gong; Brett M. Rambo; Elizabeth Karnas; Vincent M. Lynch; Karin M. Keller; Jonathan L. Sessler; Journal of the American Chemical Society 133 (2011) 1526–1533; doi:10.1021/ja109102k

data_4105590
_publ_section_title
;
 Environmentally Responsive Threading, Dethreading, and Fixation of
 Anion-Induced Pseudorotaxanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1526
_journal_page_last               1533
_journal_paper_doi               10.1021/ja109102k
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C38 H34 N10 4+, 2(C8 H4 O4) 2-, 16(H2O)'
_chemical_formula_sum            'C54 H42 N10 O24'
_chemical_formula_weight         1214.98
_chemical_name_common
;
cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene) 
di-terephthalate_16 H20 
;
_chemical_name_systematic
; 
 ? 
;
_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                98.76(3)
_cell_angle_beta                 109.73(3)
_cell_angle_gamma                101.49(3)
_cell_formula_units_Z            1
_cell_length_a                   10.421(2)
_cell_length_b                   11.556(2)
_cell_length_c                   14.011(3)
_cell_measurement_reflns_used    5298
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.59
_cell_volume                     1511.7(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10501
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8339
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5298
_refine_ls_number_restraints     341
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.1062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+6.1468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2814
_reflns_number_gt                2930
_reflns_number_total             5298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109102k_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        1511.5(5)
_cod_database_code               4105590