Tetrachloridometallate dianion-induced cucurbit[8]uril supramolecular assemblies with large channels and their potential applications for extraction coating on solid-phase microextraction fibers.
Ji, Ning-Ning; Cheng, Xiao-Jie; Zhao, Yi; Liang, Li-Li; Ni, Xin-Long; Xiao, Xin; Zhu, Qian-Jiang; Xue, Sai-Feng; Dong, Nan; Tao, Zhu; Inorganic chemistry 53 (2014) 21–23; doi:10.1021/ic4025684

data_4337553
_publ_section_title
;
 Tetrachloridometallate dianion-induced cucurbit[8]uril supramolecular
 assemblies with large channels and their potential applications for
 extraction coating on solid-phase microextraction fibers.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              21
_journal_page_last               23
_journal_paper_doi               10.1021/ic4025684
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C48 H196 Cd2 Cl4 N32 O88'
_chemical_formula_weight         2996.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 108.474(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.591(2)
_cell_length_b                   30.659(4)
_cell_length_c                   23.036(3)
_cell_measurement_temperature    223(2)
_cell_volume                     11784(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            82435
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.8628
_exptl_absorpt_correction_T_min  0.8214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         20944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                11607
_reflns_number_total             20944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4025684_si_001.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4337553