A stable two-fold interpenetrated 3D Zn(ii) MOF for fluorescence sensing of uric acid and tryptophan
Zhao, Fang-Hua; Li, Yu-Shuo; Li, Shu-Qi; Wu, Xiao-Hong; He, Yuan-Chun; Li, Zhong-Lin; CrystEngComm 27 (2025) 2223–2232; doi:10.1039/D4CE01283F

data_7250044
_publ_section_title
;
 A stable two-fold interpenetrated 3D Zn(ii) MOF for fluorescence sensing
 of uric acid and tryptophan
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2223
_journal_page_last               2232
_journal_paper_doi               10.1039/D4CE01283F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C98 H90 N16 O17 Zn4'
_chemical_formula_weight         2025.33
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-19 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.572(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9836(9)
_cell_length_b                   17.9846(8)
_cell_length_c                   14.1550(7)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.54
_cell_volume                     4538.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            76211
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.265
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0566P)^2^+4.5642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6606
_reflns_number_total             7980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01283f2.cif
_cod_data_source_block           ceshi_0m
_cod_depositor_comments          'Adding full bibliography for 7250044.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250044
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.807
_shelx_estimated_absorpt_t_max   0.807
_shelx_res_checksum              81785