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_7250603
_publ_section_title
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 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 H34 Cd4 N2 O28, 12.333(H2 O), H4 O, 2(H1.667 O0.333)'
_chemical_formula_sum            'C52 H66 Cd4 N2 O42'
_chemical_formula_weight         1840.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-02-23
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2245(10)
_cell_length_b                   24.9058(10)
_cell_length_c                   17.2568(8)
_cell_measurement_reflns_used    10172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.38
_cell_measurement_theta_min      4.28
_cell_volume                     8692.4(7)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38610
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.496
_diffrn_reflns_theta_min         2.595
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.4327
_exptl_absorpt_correction_type   multi-scan
_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    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.00022(6)
_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   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6601
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0637P)^2^+72.7807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4883
_reflns_number_total             6601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00250h2.cif
_cod_data_source_block           FCS-8
_cod_depositor_comments
'Adding full bibliography for 7250602--7250603.cif.'
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c e'
_cod_database_code               7250603
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H12-O12
 0.87 with sigma of 0.02
 H12A-O12
 0.87 with sigma of 0.02
 O12-H12A
 0.87 with sigma of 0.02
 H12-H12A
 1.37 with sigma of 0.04
 H12A-H12
 1.47 with sigma of 0.04
 O12-H12 \\sim O12-H12A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O9A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(O12) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O7(0.25) H7A(0.25) H7B(0.25) O8(0.25) H8A(0.5) H8B(0.5)
 O9(0.333333) H9C(0.333333) H9D(0.333333) O10(0.333333) H10A(0.333333)
 H10B(0.333333) O7A(0.75) H7AA(0.75) H7AB(0.75) O9A(0.333333) H9AA(0.333333)
 H9AB(0.333333) O1(0.5) H1A(0.5) H1B(0.5) O12(0.166667) H12A(0.333333) H12(0.5)
 O13(0.333333) H13A(0.333333) H13B(0.333333) O1A(0.25) H1AA(0.25) H1AB(0.25)
5.a Riding coordinates:
 O7(H7A,H7B), O8(H8A,H8B), O9(H9C,H9D), O10(H10A,H10B), O7A(H7AA,H7AB),
 O9A(H9AA,H9AB), O1(H1A,H1B), O12(H12A,H12), O13(H13A,H13B), O1A(H1AA,H1AB)
5.b Rotating group:
 O1W(H1WA,H1WB)
5.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C7(H7), C13(H13), C3(H3)
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_shelx_res_checksum              31564
_olex2_submission_special_instructions 'No special instructions were received'