The Uptake of Hazardous Metal Ions into a High-nuclearity Cluster Based Compound with Structural Transformation and Proton Conduction.
Ma, Wen; Hu, Bing; Li, Ji-Long; Zhang, Zhi-Zhuan; Zeng, Xi; Jin, Jiance; Li, Zhong; Zheng, Shou-Tian; Feng, Mei-Ling; Huang, Xiao-Ying; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c06082

data_4517729
_publ_section_title
;
 The Uptake of Hazardous Metal Ions into a High-nuclearity Cluster Based
 Compound with Structural Transformation and Proton Conduction.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c06082
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C48 H138 Cd7 O157 Sb24 U3'
_chemical_formula_weight         7650.47
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   24.9433(11)
_cell_length_b                   24.9433(11)
_cell_length_c                   32.281(5)
_cell_measurement_reflns_used    21279
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.6990
_cell_measurement_theta_min      2.1940
_cell_volume                     17393(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.1601
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            123630
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.197
_diffrn_reflns_theta_min         2.140
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    31.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.922
_exptl_crystal_description       sheet
_exptl_crystal_F_000             14072
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details
;
 Flack x determined using 5846 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(11)
_refine_ls_extinction_coef       0.000042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         23812
_refine_ls_number_restraints     1771
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0800P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1609
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.817
_reflns_Friedel_fraction_max     0.775
_reflns_number_gt                19311
_reflns_number_total             23812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c06082_si_007.cif
_cod_data_source_block           x_sq
_cod_original_cell_volume        17394(3)
_cod_database_code               4517729
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.148
_shelx_estimated_absorpt_t_max   0.456
_shelx_res_checksum              34693
_shelx_hkl_checksum              13173
_shelx_fab_checksum              64944