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_7242680
_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 Ce8 N16 O72), C3 H7 N O, H2 O'
_chemical_formula_sum            'C47 H55 Ce2 N5 O20'
_chemical_formula_weight         1290.20
_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
_atom_sites_solution_primary     iterative
_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                 100.1739(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.6190(12)
_cell_length_b                   14.2049(5)
_cell_length_c                   14.1485(6)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.26
_cell_volume                     5661.4(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)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150.01
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         2.256
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0874 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.8473.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.598
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     517
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0098P)^2^+98.4410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5124
_reflns_number_total             5585
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00399b2.cif
_cod_data_source_block           mo_1210_2_0m
_cod_depositor_comments
'Adding full bibliography for 7242680--7242686.cif.'
_cod_database_code               7242680
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.681
_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, All O(H,H) groups
2. Restrained distances
 Ce1-O9 = Ce1-O11
 2.5 with sigma of 0.01
 O9-C19 = O11-C26
 1.2 with sigma of 0.01
 N2-C19 = N4-C26 = N4-C27 = N2-C20 = N4-C28 = N2-C21
 1.48 with sigma of 0.01
 C19-C20
 2.5 with sigma of 0.02
 C19-C21
 2.5 with sigma of 0.02
 C21-C20
 2.5 with sigma of 0.02
 C28-C27
 2.5 with sigma of 0.02
 C26-C27
 2.5 with sigma of 0.02
 C26-C28
 2.5 with sigma of 0.02
 O11-C26
 1.2 with sigma of 0.005
 N4-C26
 1.48 with sigma of 0.01
 Ce1-C26
 3.4 with sigma of 0.02
 O11-N4
 2.3 with sigma of 0.01
 Ce1-O3A = Ce1-O3
 2.4 with sigma of 0.01
 O3-C18 = O3A-C18A
 1.2 with sigma of 0.01
 N1-C18 = N1A-C18A = N1A-C22A = N1-C22 = N1-C17 = N1A-C17A
 1.48 with sigma of 0.01
 C18A-C22A
 2.5 with sigma of 0.02
 C22A-C17A
 2.5 with sigma of 0.02
 C17A-C18A
 2.5 with sigma of 0.02
 C18-C22
 2.5 with sigma of 0.02
 C22-C17
 2.5 with sigma of 0.02
 C17-C18
 2.5 with sigma of 0.02
3. Restrained planarity
 O9, N2, C19, C20, C21
 with sigma of 0.01
 O11, N4, C26, C27, C28
 with sigma of 0.01
4. Rigid bond restraints
 C25, N3, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C21 \\sim N2 \\sim C20: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O9 \\sim N2 \\sim C19 \\sim C20 \\sim C21 \\sim O11 \\sim N4 \\sim C26 \\sim
C27 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O3 \\sim N1 \\sim C17 \\sim C18 \\sim C22 \\sim O3A \\sim N1A \\sim C17A \\sim
C18A \\sim C22A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C23) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(N1A) \\sim Ueq,
Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 O9, N2, C19, C20, C21, O11, N4, C26, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, N1, C17, C18, C22, O3A, N1A, C17A, C18A, C22A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
7. Others
 Sof(O11)=Sof(N4)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=1-FVAR(1)
 Sof(O9)=Sof(N2)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 Sof(O3A)=Sof(N1A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18A)=
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(O3)=Sof(N1)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
 Fixed Sof: N3(0.5) O10(0.5) C23(0.5) H23(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 H24C(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) O12(0.5) H12A(0.5) H12B(0.5)
8.a Riding coordinates:
 O12(H12A,H12B)
8.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
8.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C9(H9), C10(H10), C15(H15), C16(H16), C18(H18),
 C19(H19), C23(H23), C26(H26), C18A(H18A)
8.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C17A(H17D,H17E,H17F), C22A(H22D,H22E,H22F)
;
_shelx_res_checksum              64243
_shelx_hkl_checksum              59345
_shelx_fab_checksum              65103
_olex2_submission_special_instructions 'No special instructions were received'