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_7242685
_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 Sm8), C3 H7 N O'
_chemical_formula_sum            'C47 H53 N5 O19 Sm2'
_chemical_formula_weight         1292.64
_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                 100.718(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.531(2)
_cell_length_b                   14.3021(9)
_cell_length_c                   13.7731(9)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.29
_cell_volume                     5522.1(6)
_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      149.99
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0503
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19960
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.604
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.6910.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.352
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4849
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+53.2209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3976
_reflns_number_total             4849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00399b2.cif
_cod_data_source_block           222_sq_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242680--7242686.cif.'
_cod_database_code               7242685
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.796
_shelx_estimated_absorpt_t_min   0.561
_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
 O9-C23 = O9-C20
 1.2 with sigma of 0.01
 N2-C20 = N3-C23
 1.3 with sigma of 0.01
 N2-C21 = N2-C22 = N3-C25 = N3-C24
 1.49 with sigma of 0.01
 C23-C25
 2.5 with sigma of 0.01
 C25-C24
 2.5 with sigma of 0.01
 N4-C28 = N4-C27
 1.49 with sigma of 0.01
 N4-C26
 1.3 with sigma of 0.01
 H19A_$1-H28B
 2.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C23 \\sim N3 \\sim C25 \\sim C22 \\sim N2 \\sim C20 \\sim C21 \\sim C24: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N1) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C24) \\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
4. Others
 Sof(N3)=Sof(C23)=Sof(H23)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C24)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(1)
 Sof(N2)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Fixed Sof: O10(0.5) N4(0.5) C26(0.5) H26(0.5) C28(0.5) H28A(0.5) H28B(0.5)
 H28C(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C2(H2), C4(H4), C6(H6), C11(H11), C12(H12), C20(H20),
 C17(H17), C26(H26), C23(H23)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C24(H24A,
 H24B,H24C)
;
_shelx_res_checksum              98821
_shelx_hkl_checksum              88961
_shelx_fab_checksum              78092
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'