Lanthanide-MOFs as multi-responsive photoluminescence sensor for sensitively detecting Fe3+, Cr2O72− and nitrofuran antibiotics
Feng, Jingjuan; Kong, Cunding; Chen, Yunhui; Cen, Peipei; Ding, Yi; Guo, Yan; Zhang, Fengyuan; Liu, Xiangyu; RSC Advances 13 (2023) 26196–26202; doi:10.1039/D3RA03817C

data_7247319
_publ_section_title
;
 Lanthanide-MOFs as multi-responsive photoluminescence sensor for
 sensitively detecting Fe3+, Cr2O72&#x2212; and nitrofuran antibiotics
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              26196
_journal_page_last               26202
_journal_paper_doi               10.1039/D3RA03817C
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C15 H8 Gd N O8, H2 O, 1.7[H2O]'
_chemical_formula_sum            'C15 H10 Gd N O9'
_chemical_formula_weight         505.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-08-15
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-08-15 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.931(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4466(3)
_cell_length_b                   13.9709(4)
_cell_length_c                   11.4477(3)
_cell_measurement_reflns_used    1821
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      73.4040
_cell_measurement_theta_min      3.8810
_cell_volume                     1820.91(9)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6015
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.540
_diffrn_reflns_theta_max         66.540
_diffrn_reflns_theta_min         3.883
_exptl_absorpt_coefficient_mu    24.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0494P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2695
_reflns_number_total             3193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra03817c2.cif
_cod_data_source_block           exp_3017_sq
_cod_original_cell_volume        1820.91(8)
_cod_database_code               7247319
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.106
_shelx_estimated_absorpt_t_min   0.092
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1W(H1Wa,H1Wb)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
;
_shelx_res_checksum              37314
_shelx_fab_checksum              20070
_platon_squeeze_special_details
;
A solvent mask was calculated and 68 electrons were
found in a volume of 340\%A^3 in 1 void per unit cell.
This is consistent with the presence of 
1.7[H2O] per Asymmetric Unit 
which account for 68 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'