Construction of Cucurbit[7]uril Based Tubular Nanochannels Incorporating Associated [CdCl4]2- and Lanthanide Ions
Li-Li Liang; Xin-Long Ni; Yi Zhao; Kai Chen; Xin Xiao; Yun-Qian Zhang; Carl Redshaw; Qian-Jiang Zhu; Sai-Feng Xue; Zhu Tao; Inorganic Chemistry 52 (2013) 1909–1915; doi:10.1021/ic302145j

data_4333838
_publ_section_title
;
 Construction of Cucurbit[7]uril Based Tubular Nanochannels Incorporating
 Associated [CdCl4]2- and Lanthanide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1909
_journal_page_last               1915
_journal_paper_doi               10.1021/ic302145j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C42 H42 28 Nd2 O26, Cd Cl4, 4Cl, 55(H2 O)'
_chemical_formula_sum            'C42 H176 Cd Cl8 N28 Nd2 O81'
_chemical_formula_weight         3054.59
_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                98.417(9)
_cell_angle_beta                 112.688(9)
_cell_angle_gamma                110.141(6)
_cell_formula_units_Z            2
_cell_length_a                   17.013(3)
_cell_length_b                   17.386(3)
_cell_length_c                   20.459(5)
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.24
_cell_volume                     4962.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1210
_diffrn_reflns_av_sigmaI/netI    0.1434
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47093
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_correction_T_min  0.7722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_description       prism
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         4.500
_refine_diff_density_min         -2.712
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         17136
_refine_ls_number_restraints     586
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.1246
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1891P)^2^+0.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3052
_refine_ls_wR_factor_ref         0.3313
_reflns_number_gt                10835
_reflns_number_total             17136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_08.cif
_cod_data_source_block           p04
_cod_original_cell_volume        4961.9(18)
_cod_database_code               4333838