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_7242686
_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 Ho18 O148.5)'
_chemical_formula_sum            'C32 H23 Ho2 O16.5'
_chemical_formula_weight         1001.36
_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                   19.6548(11)
_cell_length_b                   19.6548(11)
_cell_length_c                   45.295(3)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.47
_cell_volume                     15153.7(16)
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0300
_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       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            50520
_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         26.443
_diffrn_reflns_theta_min         2.160
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0876 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.8779.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_description       block
_exptl_crystal_F_000             4329
_refine_diff_density_max         2.779
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         6930
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0697P)^2^+113.8379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5624
_reflns_number_total             6930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00399b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7242680--7242686.cif.'
_cod_original_cell_volume        15153.5(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C32 H23 Ho2 O16.50'
_cod_database_code               7242686
_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) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Ho01-O10 = Ho01-O8
 2.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O8 \\sim O10: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O10) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O8, O10
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Others
 Sof(O10)=Sof(H10A)=Sof(H10B)=0.75*(1-FVAR(2))
 Sof(O8)=Sof(H8A)=Sof(H8B)=0.75*FVAR(2)
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
6.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16)
;
_shelx_res_checksum              85821
_shelx_hkl_checksum              61978
_shelx_fab_checksum              98137
_olex2_submission_special_instructions 'No special instructions were received'