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_1573605
_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         'C12 H21 O4, C10 H18 N'
_chemical_formula_sum            'C22 H39 N O4'
_chemical_formula_weight         381.54
_chemical_name_systematic        ddaamn
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-04
_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                106.992(8)
_cell_angle_beta                 91.051(8)
_cell_angle_gamma                96.242(8)
_cell_formula_units_Z            2
_cell_length_a                   6.657(4)
_cell_length_b                   13.210(7)
_cell_length_c                   13.286(7)
_cell_measurement_reflns_used    1894
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.19
_cell_measurement_theta_min      2.60
_cell_volume                     1109.2(11)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9011
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.605
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.8631.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_exptl_crystal_preparation       'methanol solution'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.0788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2464
_reflns_number_total             3863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4fd00154k2.cif
_cod_data_source_block           nr040324_0m_a
_cod_depositor_comments
'Adding full bibliography for 1573600--1573608.cif.'
_cod_database_code               1573605
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00z), C00E(H2), C00I(H4)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00u,H00v), C009(H00w,H00x), C00A(H00y,H), C00C(H00,Ha), C00F(H00a,H00b),
  C00G(H00c,H00d), C00H(H3,Hb), C00J(H00e,H00f), C00K(H00g,H00h), C00L(H00i,
 H00j), C00M(H00k,H00l), C00N(H00m,H00n), C00O(H00o,H00p), C00P(H00q,H00r),
 C00Q(H5,Hc), C00R(H00s,H00t)
2.c Idealised Me refined as rotating group:
 N1(H1a,H1b,H1c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              19112
_shelx_hkl_checksum              89497
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'