Recyclable luminescent metal-organic frameworks with self-formed diketone-like sites for cascade ratiometric detection.
Pei, Li; Zhang, Jieming; Ding, Wenqin; Wang, Jian; Huang, Fangmin; Liu, Yanhong; Liu, Ziran; Gao, Yafei; Wu, Pengyan; Nanoscale 17 (2025) 17324–17333; doi:10.1039/d5nr01962a

data_1574952
_publ_section_title
;
 Recyclable luminescent metal-organic frameworks with self-formed
 diketone-like sites for cascade ratiometric detection.
;
_journal_issue                   29
_journal_name_full               Nanoscale
_journal_page_first              17324
_journal_page_last               17333
_journal_paper_doi               10.1039/d5nr01962a
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C60 H65 Cd3 N10 O17'
_chemical_formula_weight         1535.42
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-06 deposited with the CCDC.	2025-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.048(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4946(5)
_cell_length_b                   24.9495(6)
_cell_length_c                   18.6668(7)
_cell_measurement_reflns_used    68325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1370
_cell_measurement_theta_min      2.0030
_cell_volume                     6640.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            161824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.632
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         11677
_refine_ls_number_restraints     1149
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0580P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7946
_reflns_number_total             11677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr01962a2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 1574952.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574952
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              84279
_shelx_fab_checksum              38841