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_4508668
_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 H80 Ag N31 O31 '
_chemical_formula_sum            'C56 H80 Ag N31 O31'
_chemical_formula_weight         1791.38
_chemical_name_systematic
; 
[Ag{Z2(H+)2}(cucurbituril)](NO3)3-10(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             'Mon May  5 16:00:09 2003'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.43(9)
_cell_angle_beta                 76.57(11)
_cell_angle_gamma                83.52(9)
_cell_formula_units_Z            2
_cell_length_a                   13.716(17)
_cell_length_b                   14.257(11)
_cell_length_c                   18.69(3)
_cell_measurement_temperature    200
_cell_volume                     3504(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0982
_diffrn_reflns_av_sigmaI/netI    0.2072
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28976
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         14456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                5249
_reflns_number_total             14456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060062msup1.cif
_cod_data_source_block           AgNO3
_cod_original_cell_volume        3503(7)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_database_code               4508668