A zinc-based metal–organic framework with a triazine moiety: effective detection of antibiotics and photodegradation dyes in aqueous solution
Chen, Xueyi; Tan, Geng; Chen, Wanyu; Chang, Jiaming; Yue, Yuanmeng; Li, Yameng; Weng, Ng Seik; Zhang, Lilei; Feng, Xun; CrystEngComm 25 (2023) 1965–1975; doi:10.1039/D2CE01684B

data_7246315
_publ_section_title
;
 A zinc-based metal--organic framework with a triazine moiety: effective
 detection of antibiotics and photodegradation dyes in aqueous solution
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1965
_journal_page_last               1975
_journal_paper_doi               10.1039/D2CE01684B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'Zn3 (H2O)2 (C24H12N3O6S3)2]'
_chemical_formula_sum            'C48 H28 N6 O14 S6 Zn3'
_chemical_formula_weight         1301.23
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-20 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.026(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7442(2)
_cell_length_b                   31.8938(10)
_cell_length_c                   15.6270(6)
_cell_measurement_reflns_used    5274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2880
_cell_measurement_theta_min      3.9590
_cell_volume                     2355.44(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9660
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         3.244
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_refine_diff_density_max         3.276
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+13.8095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                4365
_reflns_number_total             5138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01684b2.cif
_cod_data_source_block           zn
_cod_depositor_comments          'Adding full bibliography for 7246315.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246315
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              79739
_shelx_hkl_checksum              16618