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_7247320
_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         'C14 H11 Gd N O8, 2(H2 O)'
_chemical_formula_sum            'C14 H15 Gd N O10'
_chemical_formula_weight         514.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-21 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                64.867(6)
_cell_angle_beta                 87.068(5)
_cell_angle_gamma                67.318(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4519(5)
_cell_length_b                   10.4464(8)
_cell_length_c                   11.1686(6)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1050
_cell_measurement_theta_min      2.3580
_cell_volume                     816.17(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.517
_diffrn_reflns_theta_min         2.033
_exptl_absorpt_coefficient_mu    4.120
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.87705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0025P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3388
_reflns_number_total             3799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra03817c2.cif
_cod_data_source_block           lxy190626a
_cod_original_cell_volume        816.17(10)
_cod_database_code               7247320
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.683
_shelx_estimated_absorpt_t_min   0.596
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
2.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13)
;
_shelx_res_checksum              45830
_olex2_submission_special_instructions 'No special instructions were received'