A mesoporous cationic thorium-organic framework that rapidly traps anionic persistent organic pollutants
Yuxiang Li; Zaixing Yang; Yanlong Wang; Zhuanling Bai; Tao Zheng; Xing Dai; Shengtang Liu; Daxiang Gui; Wei Liu; Meng Chen; Lanhua Chen; Juan Diwu; Lingyan Zhu; Ruhong Zhou; Zhifang Chai; Thomas E. Albrecht-Schmitt; Shuao Wang; Nature Communications 8 (2017) 1354–; doi:10.1038/s41467-017-01208-w

data_1548369
_publ_section_title
;
 A mesoporous cationic thorium-organic framework that rapidly traps
 anionic persistent organic pollutants
;
_journal_name_full               'Nature Communications'
_journal_page_first              1354
_journal_paper_doi               10.1038/s41467-017-01208-w
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C15 H7 O7.59 Th'
_chemical_formula_sum            'C15 H7 O7.59 Th'
_chemical_formula_weight         540.74
_chemical_name_common
' [Th3(bptc)3(O)(H2O)3.78][(Cl)(C5H14N3Cl)(H2O)8]'
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.009(4)
_cell_length_b                   26.009(4)
_cell_length_c                   9.8065(17)
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.39
_cell_volume                     5745.0(16)
_computing_cell_refinement       APEX3
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1141
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            71122
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.392
_exptl_absorpt_coefficient_mu    3.908
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1486.5
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.250
_refine_diff_density_min         -5.300
_refine_diff_density_rms         0.308
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+142.1630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.1903
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3970
_reflns_number_total             4176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms1354-2017.cif
_cod_data_source_block           SCU8
_cod_original_cell_volume        5745(2)
_cod_database_code               1548369
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.926
_shelx_res_checksum              6945
_shelx_hkl_checksum              18873
_shelx_fab_checksum              88288