Highly efficient and selective Sr<sup>2+</sup> capture using robust two-dimensional MOF nanosheets decorated with cage-like cavities.
Jia, Xiao-Ran; Gao, Zi-Xuan; Fei, Hai-Ming; Lan, Li-Juan; Yu, Cai-Xia; Qian, Yong; Liu, Lei-Lei; Chemical science 16 (2025) 14231–14241; doi:10.1039/d5sc02612a

data_1574995
_publ_section_title
;
 Highly efficient and selective Sr<sup>2+</sup> capture using robust
 two-dimensional MOF nanosheets decorated with cage-like cavities.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              14231
_journal_page_last               14241
_journal_paper_doi               10.1039/d5sc02612a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C52 H64 Cu O13), H2 O'
_chemical_formula_sum            'C104 H130 Cu2 O27'
_chemical_formula_weight         1939.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-28 deposited with the CCDC.	2025-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.80(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.468(5)
_cell_length_b                   10.540(2)
_cell_length_c                   20.861(4)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.34
_cell_volume                     4937.7(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT A'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0356
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.953
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0517P)^2^+4.1886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7396
_reflns_number_total             8684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02612a2.cif
_cod_data_source_block           T
_cod_depositor_comments          'Adding full bibliography for 1574995.cif.'
_cod_original_cell_volume        4937.6(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574995
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              93401