Development of furan-2,5-dicarboxylic acid (FDCA)-based organogelators.
Rabaud, Dorian; Dussart, Paul; Ducouret, Guylaine; Albouy, Pierre-Antoine; Forté, Jérémy; Isare, Benjamin; Bouteiller, Laurent; Soft matter 19 (2023) 6958–6967; doi:10.1039/d3sm00771e

data_1569759
_publ_section_title
;
 Development of furan-2,5-dicarboxylic acid (FDCA)-based organogelators.
;
_journal_issue                   36
_journal_name_full               'Soft matter'
_journal_page_first              6958
_journal_page_last               6967
_journal_paper_doi               10.1039/d3sm00771e
_journal_volume                  19
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C30 H52 N4 O5'
_chemical_formula_sum            'C30 H52 N4 O5'
_chemical_formula_weight         548.75
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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             2022-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                108.404(2)
_cell_angle_beta                 103.569(2)
_cell_angle_gamma                95.911(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5490(4)
_cell_length_b                   13.3560(6)
_cell_length_c                   14.7285(6)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    199.98
_cell_measurement_theta_max      66.50
_cell_measurement_theta_min      3.30
_cell_volume                     1700.38(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      199.98
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            57746
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        66.552
_diffrn_reflns_theta_max         66.552
_diffrn_reflns_theta_min         3.297
_diffrn_source                   microfocus
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0959 before and 0.0396 after correction.
The Ratio of minimum to maximum transmission is 0.8674.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 5261 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(12)
_refine_ls_extinction_coef       0.0063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         11639
_refine_ls_number_restraints     1144
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0496
_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^)+(0.1047P)^2^+0.1271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                11272
_reflns_number_total             11639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sm00771e2.cif
_cod_data_source_block           fdc_leuc6amide
_cod_depositor_comments          'Adding full bibliography for 1569759.cif.'
_cod_database_code               1569759
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.760
_shelx_res_checksum              96250
_shelx_hkl_checksum              7436
_olex2_submission_special_instructions 'No special instructions were received'