Supramolecular Assemblies Constructed from Inverted Cucurbit[7]uril and Lanthanide Cations: Synthesis, structure and sorption properties
Li, Qing; Qiu, Sheng-Chao; Zhang, Yun-Qian; Xue, Sai-Feng; Tao, Zhu; Prior, Timothy J.; Redshaw, Carl; Xiao, Xin; Zhu, Qian-Jiang; RSC Adv.  (2016) –; doi:10.1039/C6RA15559F

data_7226183
_publ_section_title
;
 Supramolecular Assemblies Constructed from Inverted Cucurbit[7]uril and
 Lanthanide Cations: Synthesis, structure and sorption properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA15559F
_journal_year                    2016
_chemical_formula_sum            'C36 H74 Cl4 N24 O30 Zn'
_chemical_formula_weight         1530.36
_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_block_doi                 10.5517/cc13f01l
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-20 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.459(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   42.1444(17)
_cell_length_b                   19.0351(7)
_cell_length_c                   24.3731(8)
_cell_measurement_temperature    223(2)
_cell_volume                     19517.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            104119
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_correction_T_min  0.8874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9552
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         17168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0634
_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^)+(0.1206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                10216
_reflns_number_total             17168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra15559f2.cif
_cod_data_source_block           01
_cod_original_sg_symbol_Hall     '-C 2yC'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7226183