A novel 2D Eu-MOF as a dual-functional fluorescence sensor for detection of benzaldehyde and Fe<sup>3</sup>.
Wang, Xiaole; Liu, Weisheng; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11850–11857; doi:10.1039/d4dt01512f

data_7716463
_publ_section_title
;
 A novel 2D Eu-MOF as a dual-functional fluorescence sensor for detection
 of benzaldehyde and Fe<sup>3</sup>.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11850
_journal_page_last               11857
_journal_paper_doi               10.1039/d4dt01512f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H31 Eu N4 O10'
_chemical_formula_sum            'C42 H31 Eu N4 O10'
_chemical_formula_weight         903.67
_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   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2jfzdc
_audit_creation_date             2023-11-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-03-03 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                98.4420(10)
_cell_angle_beta                 90.8970(10)
_cell_angle_gamma                92.6890(10)
_cell_formula_units_Z            2
_cell_length_a                   9.87340(10)
_cell_length_b                   14.1754(2)
_cell_length_c                   15.9145(2)
_cell_measurement_reflns_used    28579
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      30.9000
_cell_measurement_theta_min      1.7950
_cell_volume                     2200.25(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -18.00  77.00   0.50    0.18    --    4.05  77.00 120.00  190
  2  \w     -8.00  67.00   0.50    0.18    --    4.05  37.00  60.00  150
  3  \w     -3.00  66.00   0.50    0.18    --    4.05  57.00 -90.00  138
  4  \w    -17.00  23.00   0.50    0.18    --    4.05 -99.00-150.00   80
  5  \w    -18.00  34.00   0.50    0.18    --    4.05 -99.00 -60.00  104
  6  \w     -2.00  24.00   0.50    0.18    --    4.05 -99.00 120.00   52
  7  \w     41.00  68.00   0.50    0.05    --   -6.24  33.00 -87.14   54
  8  \w    -20.00  38.00   0.50    0.05    --   -6.24  28.00 -42.88  116
  9  \w    -20.00   6.00   0.50    0.05    --   -6.24  33.00-132.01   52
 10  \w     11.00  46.00   0.50    0.05    --   -6.24  33.00-132.01   70
 11  \w    -20.00  68.00   0.50    0.05    --   -6.24  33.00  -9.79  176
 12  \w    -20.00  38.00   0.50    0.05    --   -6.24  33.00 175.05  116
 13  \w    -19.00  68.00   0.50    0.05    --   -6.24  19.00 120.00  174
 14  \w    -19.00  62.00   0.50    0.05    --   -6.24  37.00  30.00  162
 15  \w    -20.00  11.00   0.50    0.05    --   -6.24  33.00 -87.14   62
 16  \w     43.00  68.00   0.50    0.05    --   -6.24  33.00  63.53   50
 17  \w    -20.00   6.00   0.50    0.05    --   -6.24  33.00  63.53   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0113585000
_diffrn_orient_matrix_UB_12      0.0407842000
_diffrn_orient_matrix_UB_13      0.0313423000
_diffrn_orient_matrix_UB_21      0.0066406000
_diffrn_orient_matrix_UB_22      0.0292666000
_diffrn_orient_matrix_UB_23      -0.0323729000
_diffrn_orient_matrix_UB_31      -0.0707241000
_diffrn_orient_matrix_UB_32      0.0067344000
_diffrn_orient_matrix_UB_33      0.0009483000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70486
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.091
_diffrn_reflns_theta_min         2.462
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         12054
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0252P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10481
_reflns_number_total             12054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01512f2.cif
_cod_data_source_block           wangxiaole3-lws_1128_auto
_cod_depositor_comments          'Adding full bibliography for 7716463.cif.'
_cod_database_code               7716463
_shelx_shelxl_version_number     2018/1
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 C(H,H,H) groups
2. Restrained distances
 O9-C33 \\sim O5-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
4. Others
 Fixed Sof: O5(0.6) O9(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C2(H2A), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13),
  C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C29(H29), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C41(H41A,H41B,H41C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              62747
_shelx_hkl_checksum              3164
_shelx_fab_checksum              42658
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.205
_oxdiff_exptl_absorpt_empirical_full_min 0.864