A dual-function crystalline sensor: tris(2-carboxyethyl) isocyanurate for ultra-sensitive detection and sustainable degradation of tetracycline antibiotics
Shukla, Vibhav; Kumar, Astakala Anil; Haq, Nazrul; Tothadi, Sinu; Siddiqui, Kafeel Ahmad; CrystEngComm 27 (2025) 3326–3344; doi:10.1039/D5CE00235D

data_7250253
_publ_section_title
;
 A dual-function crystalline sensor: tris(2-carboxyethyl) isocyanurate for
 ultra-sensitive detection and sustainable degradation of tetracycline
 antibiotics
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3326
_journal_page_last               3344
_journal_paper_doi               10.1039/D5CE00235D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C12 H15 N3 O9'
_chemical_formula_sum            'C12 H15 N3 O9'
_chemical_formula_weight         345.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-03-05 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.070(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6758(4)
_cell_length_b                   15.7644(6)
_cell_length_c                   10.9510(5)
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.730
_cell_measurement_theta_min      2.273
_cell_volume                     1489.36(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43863
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.946
_diffrn_reflns_theta_min         2.273
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1047 before and 0.0812 after correction. The Ratio of minimum to maximum transmission is 0.8825. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0601P)^2^+0.6737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2510
_reflns_number_total             3223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00235d2.cif
_cod_data_source_block           he_36copy_0ma_a
_cod_depositor_comments          'Adding full bibliography for 7250253.cif.'
_cod_database_code               7250253
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.972
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: O9(0.75) H9(0.75) O11(0.75) O10(0.25) H8(0.25) O8(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,
 H12B)
3.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O9(H9)
;
_shelx_res_checksum              41418
_olex2_submission_special_instructions 'No special instructions were received'