Dual ligand based 3D Eu(iii) MOF as a multifunctional sensor for trace amounts of NACs, Cr3+ and Hg2+ in aqueous medium: synthesis, crystal structure and latent fingerprint detection
Sen, Charanjeet; Devi, Swaita; Niharika,; Bhagat, Nidhi; Sheikh, Haq Nawaz; CrystEngComm 26 (2024) 5013–5029; doi:10.1039/D4CE00621F

data_7249174
_publ_section_title
;
 Dual ligand based 3D Eu(iii) MOF as a multifunctional sensor for trace
 amounts of NACs, Cr3+ and Hg2+ in aqueous medium: synthesis, crystal
 structure and latent fingerprint detection
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5013
_journal_page_last               5029
_journal_paper_doi               10.1039/D4CE00621F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C14 H8 Eu N3 O11'
_chemical_formula_sum            'C14 H8 Eu N3 O11'
_chemical_formula_weight         546.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_Int_Tables_number      57
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-20 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.9885(4)
_cell_length_b                   21.6907(12)
_cell_length_c                   18.2297(12)
_cell_measurement_reflns_used    7861
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      2.97
_cell_volume                     3158.8(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9910
_diffrn_measured_fraction_theta_max 0.9910
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27445
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    4.048
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.2969
_exptl_crystal_description       block
_exptl_crystal_F_000             2113.2369
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.7565
_refine_diff_density_min         -2.0062
_refine_diff_density_rms         0.2434
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             6.0655
_refine_ls_goodness_of_fit_ref   1.0517
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    17
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0517
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+6.1927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2202
_reflns_number_total             2859
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00621f2.cif
_cod_data_source_block           GJP-Pri1
_cod_depositor_comments          'Adding full bibliography for 7249174.cif.'
_cod_database_code               7249174
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O11(H11a,H11b)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8a), C13(H13), C16(H16), C3(H3), C9(H9), C4(H4)
2.c Tetrahedral OH refined with riding coordinates:
 O8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'