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_4517730
_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 H119 Cd7 O140 Sb24 Sr1.5'
_chemical_formula_weight         6776.65
_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                   24.7828(5)
_cell_length_b                   24.7828(5)
_cell_length_c                   32.4311(14)
_cell_measurement_reflns_used    38002
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1010
_cell_measurement_theta_min      2.2360
_cell_volume                     17250.2(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 0.962
_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  0.0744
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            138731
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.287
_diffrn_reflns_theta_min         1.898
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31972
_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    2.609
_exptl_crystal_description       sheet
_exptl_crystal_F_000             12576
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.895
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details
;
 Flack x determined using 9498 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(10)
_refine_ls_extinction_coef       0.000130(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         31181
_refine_ls_number_restraints     1806
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0700P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                23390
_reflns_number_total             31181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c06082_si_003.cif
_cod_data_source_block           x_sq
_cod_original_cell_volume        17250.2(10)
_cod_original_formula_sum        'C48 H119 Cd7 O140 Sb24 Sr1.50'
_cod_database_code               4517730
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.362
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              60831
_shelx_hkl_checksum              75370
_shelx_fab_checksum              30750