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_7242683
_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         '0.11(C288 H207 Dy18 O148.5)'
_chemical_formula_sum            'C32 H23 Dy2 O16.5'
_chemical_formula_weight         996.50
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   19.6983(10)
_cell_length_b                   19.6983(10)
_cell_length_c                   45.340(2)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.47
_cell_volume                     15236.0(13)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            33351
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         2.157
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.228
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0485 after correction.
The Ratio of minimum to maximum transmission is 0.8135.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_description       block
_exptl_crystal_F_000             4311
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         6948
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+159.9902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5998
_reflns_number_total             6948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00399b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242680--7242686.cif.'
_cod_original_cell_volume        15235.8(17)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C32 H23 Dy2 O16.50'
_cod_database_code               7242683
_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,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3B-C9 = O3A-C9
 1.45 with sigma of 0.01
 O3B-C1AA = O3A-C1AA
 1.4 with sigma of 0.02
 O1AA-Dy1
 2.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O3A) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O3B) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1AA) \\sim Ueq, Uanis(O2AA) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O2AA) \\sim Ueq, Uanis(O0AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H9BC)=Sof(H9BD)=Sof(O3B)=1-FVAR(1)
 Sof(O1AA)=Sof(H1AA)=Sof(H1AB)=0.75*(1-FVAR(2))
 Sof(O2AA)=Sof(H2AA)=Sof(H2AB)=0.75*FVAR(2)
 Sof(O3A)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
 Fixed Sof: O0AA(0.5) H0AA(0.5) H0AB(0.5)
5.a Rotating group:
 O0AA(H0AA,H0AB), O2AA(H2AA,H2AB), O1AA(H1AA,H1AB)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9AA,H9AB), C9(H9BC,H9BD)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C5(H5), C12(H12), C14(H14), C11(H11), C15(H15)
;
_shelx_res_checksum              20367
_shelx_hkl_checksum              18730
_shelx_fab_checksum              70798
_olex2_submission_special_instructions 'No special instructions were received'