Adducts of Aqua Complexes of Ln3+ with hexanohydroxyhexanomethylcucurbit[6]uril: Potential Application in the Isolation of Heavy Lanthanides
Zhu, Qian-Jiang; Zhao, Wen-Xuan; Wang, Chuan-Zeng; Zhang, Ying; Zhang, Yun-Qian; Xue, Sai-Feng; Tao, Zhu; Clegg, Jack Kay; Lindoy, Lenard F.; Wei, Gang; New J. Chem. 40 (2016) 2763–2767; doi:10.1039/C5NJ00964B

data_7055332
_publ_section_title
;
 Adducts of Aqua Complexes of Ln3+ with
 hexanohydroxyhexanomethylcucurbit[6]uril: Potential Application in the
 Isolation of Heavy Lanthanides
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2763
_journal_page_last               2767
_journal_paper_doi               10.1039/C5NJ00964B
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C42 H111 N24 O51 Yb'
_chemical_formula_weight         1941.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.043(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.7930(13)
_cell_length_b                   12.1907(7)
_cell_length_c                   16.4222(9)
_cell_measurement_temperature    223(2)
_cell_volume                     3776.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16766
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         1.432
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2018
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_platon_squeeze_details
;
;
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0825P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3523
_reflns_number_total             3842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00964b2.cif
_cod_data_source_block           Yb
_cod_database_code               7055332
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.718
_shelxl_version_number           2014/6
_shelx_res_checksum              45107