Coordination and supramolecular assemblies of K+/Ln3+ to perhydroxycucurbit[5]uril in the presence of [PMo12O40]3−: potential application in isolation of light lanthanides
Han, Bao-Xia; Wang, Chuan-Zeng; Chen, Kai; Xiao, Xin; Tao, Zhu; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; CrystEngComm 16 (2014) 1615–; doi:10.1039/c3ce42063a

data_7214036
_publ_section_title
;
 Coordination and supramolecular assemblies of K+/Ln3+ to
 perhydroxycucurbit[5]uril in the presence of [PMo12O40]3&#x2212;:
 potential application in isolation of light lanthanides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1615
_journal_paper_doi               10.1039/c3ce42063a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C30 H36 Cl N20 O23 Pr, P Mo12 O40, H3 O, 15(H2 O)'
_chemical_formula_sum            'C30 H69 Cl Mo12 N20 O79 P Pr'
_chemical_formula_weight         3332.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.551(5)
_cell_length_b                   15.6964(17)
_cell_length_c                   22.913(3)
_cell_measurement_temperature    223(2)
_cell_volume                     16742(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0966
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            113606
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    2.501
_exptl_absorpt_correction_T_max  0.5852
_exptl_absorpt_correction_T_min  0.5111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12928
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2167
_refine_ls_number_reflns         29635
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                20924
_reflns_number_total             29635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42063a.txt
_cod_data_source_block           p3
_cod_database_code               7214036