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_7064272
_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 O'
_chemical_formula_sum            'C12 H10 N4 O8'
_chemical_formula_weight         338.24
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                79.285(4)
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_cell_length_c                   10.3328(5)
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_cell_measurement_theta_min      2.98
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_computing_cell_refinement       'SAINT (Bruker, 2020)'
_computing_data_collection       'APEX4 2021.4-0'
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.962
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         33.337
_diffrn_reflns_theta_min         2.024
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
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_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.300
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_exptl_crystal_size_min          0.170
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0741P)^2^+0.1948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4113
_reflns_number_total             4535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04072h2.cif
_cod_data_source_block           shelx_CCDC4
_cod_database_code               7064272
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              45215