Supramolecular gel formation regulated by water content in organic solvents: self-assembly mechanism and biomedical applications
Liao, Lieqiang; Jia, Xinjian; Lou, Haoxiang; Zhong, Jinlian; Liu, Huijin; Ding, Shunming; Chen, Chao; Hong, Sanguo; Luo, Xuzhong; RSC Advances 11 (2021) 11519–11528; doi:10.1039/D1RA00647A

data_7242482
_publ_section_title
;
 Supramolecular gel formation regulated by water content in organic
 solvents: self-assembly mechanism and biomedical applications
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              11519
_journal_page_last               11528
_journal_paper_doi               10.1039/D1RA00647A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C17 H13 N5 O2, H2 O'
_chemical_formula_sum            'C17 H15 N5 O3'
_chemical_formula_weight         337.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.159(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6401(3)
_cell_length_b                   8.4503(2)
_cell_length_c                   13.3398(3)
_cell_measurement_reflns_used    6332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.2380
_cell_measurement_theta_min      3.2700
_cell_volume                     1528.42(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10226
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.523
_diffrn_reflns_theta_min         3.259
_exptl_absorpt_coefficient_mu    0.868
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.1837
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+40.7281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4051
_refine_ls_wR_factor_ref         0.4077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3024
_reflns_number_total             3260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra00647a2.cif
_cod_data_source_block           pc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242482
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              55560