[CdCl4]2- anion-induced coordination of alkaline earth metal ions to cucurbit[7]uril, corresponding supramolecular self-assemblies and potential application.
Zhao, Yi; Liang, Li-Li; Chen, Kai; Ji, Ning-Ning; Cheng, Xiao-Jie; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Zhu, Qian-Jiang; Dong, Nan; Tao, Zhu; Dalton transactions (Cambridge, England : 2003) 43 (2014) 929–932; doi:10.1039/c3dt52213j

data_7028644
_publ_section_title
;
 [CdCl4]2- anion-induced coordination of alkaline earth metal ions to
 cucurbit[7]uril, corresponding supramolecular self-assemblies and
 potential application.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              929
_journal_page_last               932
_journal_paper_doi               10.1039/c3dt52213j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C84 H116 N56 O44 Sr3, 4(Cd Cl4), 2(H3 O), 36(H2 O) '
_chemical_formula_sum            'C84 H196 Cd4 Cl16 N56 O82 Sr3'
_chemical_formula_weight         4582.63
_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                 94.556(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8058(19)
_cell_length_b                   17.638(2)
_cell_length_c                   29.047(4)
_cell_measurement_temperature    223(2)
_cell_volume                     8582.9(18)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD 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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            76874
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.7647
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4652
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         16627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                9482
_reflns_number_total             16627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52213j.txt
_cod_data_source_block           complex
_cod_original_cell_volume        8582.8(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7028644