Use of Silver(I) and Copper(II) Ions to Assist the Self-Assembly of Polyrotaxanes Incorporating Symmetrical α,α′,δ,δ′-Tetramethyl-cucurbit[6]uril
Zeng, Jin-Ping; Zhang, Shi-Min; Zhang, Yun-Qian; Tao, Zhu; Zhu, Qian-Jiang; Xue, Sai-Feng; Wei, Gang; Crystal Growth & Design 10 (2010) 4509–; doi:10.1021/cg1007796

data_4501966
_publ_section_title
;
 Use of Silver(I) and Copper(II) Ions to Assist the Self-Assembly of
 Polyrotaxanes Incorporating Symmetrical
 \a,\a&#x2032;,\d,\d&#x2032;-Tetramethyl-cucurbit[6]uril
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4509
_journal_paper_doi               10.1021/cg1007796
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C56 H74 Cl2 Cu N28 O16'
_chemical_formula_weight         1529.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_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_method           SHELXL-97
_cell_angle_alpha                83.778(4)
_cell_angle_beta                 67.354(3)
_cell_angle_gamma                64.708(3)
_cell_formula_units_Z            2
_cell_length_a                   15.827(3)
_cell_length_b                   17.156(4)
_cell_length_c                   18.372(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4153.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28690
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.399
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1594
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         14705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2441
_reflns_number_gt                7135
_reflns_number_total             14705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1007796_si_002.cif
_cod_data_source_block           p
_cod_database_code               4501966