Wet spinning and radial self-assembly of a carbohydrate low molecular weight gelator into well organized hydrogel filaments.
Chalard, Anaïs; Joseph, Pierre; Souleille, Sandrine; Lonetti, Barbara; Saffon-Merceron, Nathalie; Loubinoux, Isabelle; Vaysse, Laurence; Malaquin, Laurent; Fitremann, Juliette; Nanoscale 11 (2019) 15043–15056; doi:10.1039/c9nr02727k

data_1551313
_publ_section_title
;
 Wet spinning and radial self-assembly of a carbohydrate low molecular
 weight gelator into well organized hydrogel filaments.
;
_journal_issue                   32
_journal_name_full               Nanoscale
_journal_page_first              15043
_journal_page_last               15056
_journal_paper_doi               10.1039/c9nr02727k
_journal_volume                  11
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_sum            'C13 H27 N O6'
_chemical_formula_weight         293.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-01-30 deposited with the CCDC.    2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.980(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.957(3)
_cell_length_b                   5.007(4)
_cell_length_c                   30.60(2)
_cell_measurement_reflns_used    2264
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      19.72
_cell_measurement_theta_min      4.12
_cell_volume                     758.5(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            14967
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         5.164
_diffrn_source                   'incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
; 
 Flack x determined using 723 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0784
_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^)+1.7565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1680
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2203
_reflns_number_total             3063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nr02727k2.cif
_cod_data_source_block           Gal_C7
_cod_depositor_comments          'Adding full bibliography for 1551313.cif.'
_cod_original_cell_volume        758.4(9)
_cod_database_code               1551313
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              67556