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_4337552
_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 H172 Cl8 N32 Ni2 O76'
_chemical_formula_weight         2815.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.170(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.659(4)
_cell_length_b                   21.661(5)
_cell_length_c                   30.507(8)
_cell_measurement_temperature    223(2)
_cell_volume                     11551(5)
_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  0.0842
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            81591
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.8890
_exptl_absorpt_correction_T_min  0.8474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5936
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.000047(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         20536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                8511
_reflns_number_total             20536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4025684_si_001.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4337552