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_7226184
_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            'C72 H144 Ca4 Cl14 N48 O60 Zn3'
_chemical_formula_weight         3495.08
_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_block_doi                 10.5517/cc13f02m
_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                83.342(19)
_cell_angle_beta                 87.62(2)
_cell_angle_gamma                73.813(18)
_cell_formula_units_Z            2
_cell_length_a                   13.154(19)
_cell_length_b                   16.62(2)
_cell_length_c                   32.83(5)
_cell_measurement_temperature    223(2)
_cell_volume                     6846(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0912
_diffrn_reflns_av_sigmaI/netI    0.2061
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            45759
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.8752
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.890
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0014(2)
_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   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1596
_refine_ls_number_reflns         23337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2090
_refine_ls_R_factor_gt           0.1153
_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^)+(0.1351P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2931
_refine_ls_wR_factor_ref         0.3357
_reflns_number_gt                7769
_reflns_number_total             23337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra15559f2.cif
_cod_data_source_block           02
_cod_original_cell_volume        6844(17)
_cod_database_code               7226184