Supramolecular networks of picrate derivatives with tunable hydrogen-bonding densities for selective bacterial killing
Sarkar, Sresha; Sultana, Shabnam; Jover, Jesús; Chowdhury, Nilkanta; Bagchi, Angshuman; Das, Chandan; Goswami, Swapnadeep; Chattopadhyay, Dipankar; Roy, Raj Kumar; Saha, Supriyo; Zangrando, Ennio; Sanyal, Ria; New Journal of Chemistry 50 (2026) 2994–3018; doi:10.1039/D5NJ04072H

data_7064268
_publ_section_title
;
 Supramolecular networks of picrate derivatives with tunable
 hydrogen-bonding densities for selective bacterial killing
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2994
_journal_page_last               3018
_journal_paper_doi               10.1039/D5NJ04072H
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C6 H2 N3 O7, C6 H8 N'
_chemical_formula_sum            'C12 H10 N4 O7'
_chemical_formula_weight         322.24
_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-2019/2
_audit_update_record
;
2025-10-15 deposited with the CCDC.	2026-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0531(2)
_cell_length_b                   7.09940(10)
_cell_length_c                   14.8649(2)
_cell_measurement_reflns_used    7620
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.77
_cell_measurement_theta_min      2.97
_cell_volume                     1375.62(3)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(1)
_diffrn_detector                 'Hybrid Pixel Array'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Rigaku FR-X diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_unetI/netI     0.0074
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8491
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.509
_diffrn_reflns_theta_min         3.390
_diffrn_source                   Rotating-anode
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0638P)^2^+0.4410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2576
_reflns_number_total             2659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04072h2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7064268
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              89783