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_4517728
_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 H120 Ba2 Cd7 O141 Sb24'
_chemical_formula_weight         6936.91
_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-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   24.7944(5)
_cell_length_b                   24.7944(5)
_cell_length_c                   32.4228(14)
_cell_measurement_reflns_used    32307
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1650
_cell_measurement_theta_min      2.2440
_cell_volume                     17261.9(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            138182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.314
_diffrn_reflns_theta_min         1.897
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.669
_exptl_crystal_description       sheet
_exptl_crystal_F_000             12832
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details
;
 Flack x determined using 8854 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         30181
_refine_ls_number_restraints     1776
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0700P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.922
_reflns_number_gt                22357
_reflns_number_total             30181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c06082_si_005.cif
_cod_data_source_block           x_sq
_cod_original_cell_volume        17261.9(10)
_cod_database_code               4517728
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.387
_shelx_estimated_absorpt_t_max   0.785
_shelx_res_checksum              99729
_shelx_hkl_checksum              94302
_shelx_fab_checksum              71454