Four MOFs with isomeric ligands as fluorescent probes for highly selective, sensitive and stable detection of antibiotics in water
Bai, Ye; Zhang, Mei-li; Wang, Bo-Tao; Ren, Yi-Xia; Zhao, Yu-Chao; Yang, Hua; Yang, Xiaogang; CrystEngComm 24 (2022) 169–181; doi:10.1039/D1CE01261D

data_7243890
_publ_section_title
;
 Four MOFs with isomeric ligands as fluorescent probes for highly
 selective, sensitive and stable detection of antibiotics in water
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              169
_journal_page_last               181
_journal_paper_doi               10.1039/D1CE01261D
_journal_volume                  24
_journal_year                    2022
_chemical_formula_sum            'C24 H22 N4 O4 Zn'
_chemical_formula_weight         495.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc242y39
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-29 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3124(11)
_cell_length_b                   14.5576(19)
_cell_length_c                   17.939(2)
_cell_measurement_reflns_used    5900
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.27
_cell_volume                     2170.8(5)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0196
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13267
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         1.802
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6423
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
; 
 Flack x determined using 1705 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.008(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0219P)^2^+0.2804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                4464
_reflns_number_total             5024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01261d2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7243890--7243892.cif.'
_cod_database_code               7243890
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              96403
_shelx_hkl_checksum              94655