Solvent and stoichiometry-dependent versatile organogelation and robust crystallization from the supramolecular association of adipic acid and triethanolamine
Lepcha, Gerald; Pal, Indrajit; Majumdar, Santanu; Dhasmana, Yogesh; Mondal, Sanjay; Zangrando, Ennio; Chopra, Deepak; Dey, Biswajit; New Journal of Chemistry 48 (2024) 9322–9332; doi:10.1039/D4NJ00559G

data_7063176
_publ_section_title
;
 Solvent and stoichiometry-dependent versatile organogelation and robust
 crystallization from the supramolecular association of adipic acid and
 triethanolamine
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9322
_journal_page_last               9332
_journal_paper_doi               10.1039/D4NJ00559G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C6 H16 N O3, 0.5(C6 H8 O4)'
_chemical_formula_sum            'C9 H20 N O5'
_chemical_formula_weight         222.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-06-18 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.264(7)
_cell_angle_gamma                90
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_cell_length_c                   14.421(2)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.97
_cell_volume                     1116.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.414
_diffrn_reflns_theta_min         2.833
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.224
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_refine_ls_extinction_coef       0.032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0772P)^2^+0.3318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2405
_reflns_number_total             2773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00559g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7063176--7063177.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063176
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              2270