Designing anti-bacterial supramolecular gels from primary ammonium dicarboxylate (PAD) salts for self-delivery applications.
Roy, Nabanita; Ghosh, Subhajit; Dutta, Abhishek; Dastidar, Parthasarathi; Faraday discussions 260 (2025) 283–309; doi:10.1039/d4fd00154k

data_1573603
_publ_section_title
;
 Designing anti-bacterial supramolecular gels from primary ammonium
 dicarboxylate (PAD) salts for self-delivery applications.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              283
_journal_page_last               309
_journal_paper_doi               10.1039/d4fd00154k
_journal_volume                  260
_journal_year                    2025
_chemical_formula_moiety         'C7 H11 N2 O2 S, C8 H14 O2, C8 H15 O2'
_chemical_formula_sum            'C23 H40 N2 O6 S'
_chemical_formula_weight         472.63
_chemical_name_systematic        C16MAF
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                79.998(8)
_cell_angle_beta                 88.376(9)
_cell_angle_gamma                80.227(9)
_cell_formula_units_Z            2
_cell_length_a                   5.8262(16)
_cell_length_b                   9.250(3)
_cell_length_c                   24.521(7)
_cell_measurement_reflns_used    4374
_cell_measurement_temperature    295.75
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.27
_cell_volume                     1282.5(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295.75
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14756
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.271
_diffrn_reflns_theta_min         2.268
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1249 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.6892.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_preparation       'Methanol DCM mixture'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.1055
_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^)+(0.0430P)^2^+4.4435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2621
_refine_ls_wR_factor_ref         0.2829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4316
_reflns_number_total             6313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4fd00154k2.cif
_cod_data_source_block           mo_pd020224_0m_a
_cod_depositor_comments
'Adding full bibliography for 1573600--1573608.cif.'
_cod_original_cell_volume        1282.5(6)
_cod_database_code               1573603
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.968
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
2. Restrained distances
 H4-O4
 1 with sigma of 0.02
 H22B-C22B
 0.9 with sigma of 0.02
3. Others
 Fixed Sof: C23A(0.53781) H23A(0.53781) C22A(0.53781) H22A(0.53781)
 C20B(0.53781) H20B(0.53781) C21B(0.53781) H21B(0.53781) C22B(0.46219)
 H22B(0.46219) C23B(0.46219) H23B(0.46219) C20A(0.46219) H20A(0.46219)
 C21A(0.46219) H21A(0.46219)
4.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C13(H13A,H13B), C12(H12A,H12B), C3(H3A,H3B), C9(H9A,H9B),
 C6(H6A,H6B), C7(H7A,H7B), C5(H5A,H5B), C2(H2D,H2E), C10(H10A,H10B), C11(H11A,
 H11B), C4(H4A,H4B), C1(H1C,H1D), C14(H14A,H14B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C23A(H23A), C22A(H22A), C20B(H20B), C21B(H21B), C23B(H23B), C20A(H20A),
 C21A(H21A)
4.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.d Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C)
;
_shelx_res_checksum              17305
_shelx_hkl_checksum              23901
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'