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_7063177
_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 H8 O4, 2(C6 H16 N O3)'
_chemical_formula_sum            'C18 H40 N2 O10'
_chemical_formula_weight         444.52
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-19 deposited with the CCDC.	2024-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3882(2)
_cell_length_b                   14.1701(4)
_cell_length_c                   14.4214(4)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      79.81
_cell_measurement_theta_min      4.38
_cell_volume                     1096.20(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30140
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.941
_diffrn_reflns_theta_min         4.384
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.5179
_exptl_absorpt_correction_T_min  0.3161
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1147 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.6103.
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    1.347
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0330P)^2^+0.4106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2079
_reflns_number_total             2322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00559g2.cif
_cod_data_source_block           dmso
_cod_depositor_comments
'Adding full bibliography for 7063176--7063177.cif.'
_cod_database_code               7063177
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.942
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B), C9(H9A,H9B), C8(H8A,H8B),
 C6(H6A,H6B), C7(H7A,H7B)
;
_shelx_res_checksum              64295
_olex2_submission_special_instructions 'No special instructions were received'