Central metal ion of MOFs modulates the fluorescence detection of Fe3+
Liu, Haitao; Li, Senlin; Zhao, Bo; Gu, Yanan; Sun, Qiaozhen; Zhang, Bingguang; CrystEngComm 27 (2025) 4582–4590; doi:10.1039/D5CE00419E

data_7250482
_publ_section_title
;
 Central metal ion of MOFs modulates the fluorescence detection of Fe3+
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4582
_journal_page_last               4590
_journal_paper_doi               10.1039/D5CE00419E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C20 H12 N4 O4 Zn, 1.5(H2 O)'
_chemical_formula_sum            'C20 H15 N4 O5.5 Zn'
_chemical_formula_weight         464.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.258(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.585(4)
_cell_length_b                   11.4983(18)
_cell_length_c                   16.964(5)
_cell_measurement_reflns_used    11146
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.454
_cell_measurement_theta_min      2.964
_cell_volume                     3713.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10849
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.069
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.5532
_exptl_absorpt_correction_T_min  0.5465
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0540P)^2^+4.2325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2754
_reflns_number_total             4213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00419e2.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7250482--7250483.cif.'
_cod_original_cell_volume        3713.2(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H15 N4 O5.50 Zn'
_cod_database_code               7250482
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              78335