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_7242684
_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 N16 O72 Pr8), C3 H7 N O'
_chemical_formula_sum            'C47 H53 N5 O19 Pr2'
_chemical_formula_weight         1273.76
_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   geom
_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                 99.9937(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5809(12)
_cell_length_b                   14.1925(6)
_cell_length_c                   14.1130(5)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.26
_cell_volume                     5637.9(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      150.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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            38021
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         2.602
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0803 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.8298.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.634
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5762
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0133P)^2^+122.0564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5398
_reflns_number_total             5762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00399b2.cif
_cod_data_source_block           mo_1210_1_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7242680--7242686.cif.'
_cod_database_code               7242684
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.802
_shelx_estimated_absorpt_t_min   0.665
_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
 O10-C23 = O9-C20A = O9-C20B
 1.2 with sigma of 0.01
 N3-C23 = N2A-C20A = N2B-C20B
 1.3 with sigma of 0.01
 N3-C25 = N3-C24 = N2A-C22A = N2A-C21A
 1.49 with sigma of 0.01
 C20A-C22A
 2.4 with sigma of 0.01
 N2B-C22B = N2B-C21B = N1A-C18A = N1A-C19A
 1.49 with sigma of 0.01
 O8-C17A = O8-C17B
 1.2 with sigma of 0.01
 N1A-C17A = N1B-C17B
 1.3 with sigma of 0.01
 N1B-C19B = N1B-C18B
 1.49 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O10 \\sim N3 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
O10 \\sim N3 \\sim C23 \\sim C24 \\sim C25: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O9 \\sim N2A \\sim C20A \\sim C21A \\sim C22A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
N2A \\sim N2B \\sim C20A \\sim C20B \\sim C21A \\sim C21B \\sim C22A \\sim
C22B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
N1A \\sim N1B \\sim C17A \\sim C17B \\sim C18A \\sim C18B \\sim C19A \\sim
C19B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(N3) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C24) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C20A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C21A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2B) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(C21B)
\\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C19A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C17A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(N1B)
\\sim Ueq, Uanis(C19B) \\sim Ueq, Uanis(C18B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(N2B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=
 Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(N2A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(N1B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=
 Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(N1A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(2)
 Fixed Sof: O10(0.5) N3(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)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14), C17A(H17A),
 C17B(H17B), C20A(H20A), C20B(H20B), C23(H23)
5.c Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C18B(H18D,H18E,H18F), C19A(H19A,H19B,H19C), C19B(H19D,
 H19E,H19F), C21A(H21A,H21B,H21C), C21B(H21D,H21E,H21F), C22A(H22A,H22B,H22C),
 C22B(H22D,H22E,H22F), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              90780
_shelx_hkl_checksum              74900
_shelx_fab_checksum              7368
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'