Structurally controllable Cd(ii)-based luminescent metal–organic frameworks for efficient detection of antibiotics in water
Xu, Ning; Zhou, Yulong; Shen, Yexin; Li, Rui; Zhang, Qinghua; Zhu, Xiandong; CrystEngComm 27 (2025) 5204–5212; doi:10.1039/D5CE00250H

data_7250602
_publ_section_title
;
 Structurally controllable Cd(ii)-based luminescent metal--organic
 frameworks for efficient detection of antibiotics in water
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5204
_journal_page_last               5212
_journal_paper_doi               10.1039/D5CE00250H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety
'C52 H30 Cd4 N2 O26, 2(H2 Na O2), 2.425(H2 O), 4[H2O]'
_chemical_formula_sum            'C52 H46 Cd3.99 N2 Na2 O44'
_chemical_formula_weight         1897.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-02-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-10-16 deposited with the CCDC.	2025-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.339(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.813(6)
_cell_length_b                   17.151(5)
_cell_length_c                   25.366(8)
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.497
_cell_measurement_theta_min      2.405
_cell_volume                     7930(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            80239
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.674
_diffrn_reflns_theta_min         1.950
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.159
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             3750
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.737
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00020(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   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9123
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0517
_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^)+(0.1005P)^2^+38.9010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8059
_reflns_number_total             9123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00250h2.cif
_cod_data_source_block           FCS-7
_cod_depositor_comments
'Adding full bibliography for 7250602--7250603.cif.'
_cod_database_code               7250602
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 O1W-H1WA
 1.1 with sigma of 0.02
 O1W-H1WB \\sim O1W-H1WA
 with sigma of 0.02
2. Others
 Fixed Sof: O4W(0.5) H4WA(0.5) H4WB(0.5) O3W(0.5) H3WA(0.5) H3WB(0.5) O7W(0.5)
 H7WA(0.5) H7WB(0.5) O8W(0.5) H8WA(0.5) H8WB(0.5) O2W(0.3333) H2WA(0.3333)
 H2WB(0.3333) O5W(0.3333) H5WA(0.3333) H5WB(0.3333) O6W(0.3333) H6WA(0.3333)
 H6WB(0.3333)
3.a Everything fixed:
 O13W, O7W, H7WA, H7WB, O11W, O10W, O14W, O12W
3.b Riding coordinates:
 O9W(H9WA,H9WB), O4W(H4WA,H4WB), O3W(H3WA,H3WB), O8W(H8WA,H8WB), O2W(H2WA,
 H2WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB)
3.c Rotating group:
 O1W(H1WA,H1WB)
3.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C18(H18A,H18B)
3.e Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C26(H26), C8(H8), C20(H20), C17(H17), C23(H23), C2(H2),
 C5(H5)
;
_shelx_res_checksum              43037
_olex2_submission_special_instructions 'No special instructions were received'