Coordination nanotubes self-assembled from cucurbit[7]uril and lanthanide cations
Liang, Li-Li; Zhao, Yi; Zhang, Yun-Qian; Tao, Zhu; Xue, Sai-Feng; Zhu, Qian-Jiang; Liu, Jing-Xin; CrystEngComm 15 (2013) 3943–; doi:10.1039/c3ce40147b

data_7210777
_publ_section_title
;
 Coordination nanotubes self-assembled from cucurbit[7]uril and lanthanide
 cations
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3943
_journal_paper_doi               10.1039/c3ce40147b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C21 H64 Cl5 Er N14 O28.5 Zn'
_chemical_formula_weight         1378.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.577(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.4821(16)
_cell_length_b                   18.9227(12)
_cell_length_c                   19.9297(13)
_cell_measurement_temperature    223(2)
_cell_volume                     9665.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45460
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_correction_T_min  0.4993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.340
_refine_diff_density_min         -3.660
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9438
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+15.2481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                7329
_reflns_number_total             9438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40147b.txt
_cod_data_source_block           p10
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21 H64 Cl5 Er N14 O28.50 Zn'
_cod_database_code               7210777