Silver(I) Ion Assisted Assembly of One-Dimensional Polyrotaxanes Incorporating Cucurbit[6]uril
Wang, Zhi-Bin; Zhu, Hui-Fang; Zhao, Min; Li, Yi-Zhi; Okamura, Taka-aki; Sun, Wei-Yin; Chen, Hui-Lan; Ueyama, Norikazu; Crystal Growth & Design 6 (2006) 1420–; doi:10.1021/cg060062m

data_4508669
_publ_section_title
;
 Silver(I) Ion Assisted Assembly of One-Dimensional Polyrotaxanes
 Incorporating Cucurbit[6]uril
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1420
_journal_paper_doi               10.1021/cg060062m
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C56 H73 Ag Cl3 N28 O30.50 '
_chemical_formula_sum            'C56 H73 Ag Cl3 N28 O30.5'
_chemical_formula_weight         1840.64
_chemical_name_systematic
;
[Ag{Z2(H+)2}(cucurbituril)](ClO4)3-6.5(H2O)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             'Wed Oct  1 09:35:21 2003'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.91(7)
_cell_angle_beta                 91.37(7)
_cell_angle_gamma                92.56(7)
_cell_formula_units_Z            4
_cell_length_a                   14.132(11)
_cell_length_b                   16.266(13)
_cell_length_c                   30.62(2)
_cell_measurement_reflns_used    33977
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6923(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_sigmaI/netI    0.2713
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            71362
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2134
_refine_ls_number_reflns         31588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.815
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                11250
_reflns_number_total             31588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg060062msup1.cif
_cod_data_source_block           AgClO4
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C56 H73 Ag Cl3 N28 O30.50'
_cod_database_code               4508669