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_7064270
_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         '2(C6 H3 N3 O7), C6 H6 N2 O2'
_chemical_formula_sum            'C18 H12 N8 O16'
_chemical_formula_weight         596.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2026-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   9.24020(10)
_cell_length_c                   23.1207(3)
_cell_measurement_reflns_used    6746
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      76.24
_cell_measurement_theta_min      4.22
_cell_volume                     2223.54(4)
_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 2014/5(Sheldrick 2014)'
_diffrn_ambient_temperature      118(2)
_diffrn_detector                 'Hybrid Pixel Array'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Rigaku FR-X diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_unetI/netI     0.0065
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7441
_diffrn_reflns_point_group_measured_fraction_full 0.770
_diffrn_reflns_point_group_measured_fraction_max 0.712
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.788
_diffrn_reflns_theta_min         5.155
_diffrn_source                   Rotating-anode
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.610
_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_colour            'orange yellow'
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.65(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0468P)^2^+0.5681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.490
_reflns_Friedel_fraction_full    0.539
_reflns_Friedel_fraction_max     0.480
_reflns_number_gt                3293
_reflns_number_total             3295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04072h2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7064270
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              69394