3D Ln-MOFs as multi-responsive luminescent probes for efficient sensing of Fe3+, Cr2O72−, and antibiotics in aqueous solution
Xue, Yun-Shan; Ding, Ji; Sun, Dan-Ling; Cheng, Wei-Wei; Chen, Xuan-Rong; Huang, Xing-Cai; Wang, Jun; CrystEngComm 23 (2021) 3838–3848; doi:10.1039/D1CE00399B

data_7242681
_publ_section_title
;
 3D Ln-MOFs as multi-responsive luminescent probes for efficient sensing
 of Fe3+, Cr2O72&#x2212;, and antibiotics in aqueous solution
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3838
_journal_page_last               3848
_journal_paper_doi               10.1039/D1CE00399B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '0.25(C176 H184 Gd8 N16 O72), C3 H7 N O'
_chemical_formula_sum            'C47 H53 Gd2 N5 O19'
_chemical_formula_weight         1306.44
_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             2020-07-30
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-19 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.144(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.4297(13)
_cell_length_b                   14.2555(6)
_cell_length_c                   13.8161(5)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.445
_cell_measurement_theta_min      2.280
_cell_volume                     5511.9(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25032
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.609
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0919 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.7580.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.384
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     280
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0500P)^2^+144.2334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4428
_reflns_number_total             4868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00399b2.cif
_cod_data_source_block           222_sq
_cod_depositor_comments
'Adding full bibliography for 7242680--7242686.cif.'
_cod_database_code               7242681
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.774
_shelx_estimated_absorpt_t_min   0.526
_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 C(H,H,H) groups
2. Restrained distances
 O8-C17 = O8-C20 = O9-C23 = O9-C27
 1.2 with sigma of 0.02
 N1-C17 = N2-C20 = N4-C27 = N3-C23
 1.3 with sigma of 0.01
 N2-C21 = N4-C26
 1.49 with sigma of 0.01
 N3-C24 = N3-C25 = N4-C28 = N1-C18 = N1-C19 = N2-C22
 1.49 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C24 \\sim C28 \\sim N4 \\sim C27 \\sim C23 \\sim N3: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C20 \\sim N2 \\sim C21 \\sim C22 \\sim C17 \\sim N1 \\sim C19 \\sim C18: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C29) \\sim
Ueq, Uanis(C30) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(N2)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C20)=Sof(H20)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(1)
 Sof(N1)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C17)=Sof(H17)=Sof(C19)=
 Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(N4)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=1-FVAR(2)
 Sof(N3)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
 Fixed Sof: O10(0.5) N5(0.5) C29(0.5) H29(0.5) C30(0.5) H30A(0.5) H30B(0.5)
 H30C(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
5.a Riding coordinates:
 C22(H22A,H22B,H22C)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C12(H12), C14(H14), C10(H10), C6(H6), C7(H7), C23(H23),
 C17(H17), C29(H29), C20(H20), C27(H27)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C21(H21A,H21B,H21C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              57746
_shelx_hkl_checksum              28309
_shelx_fab_checksum              86983
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'