A pH-/thermo-responsive hydrogel formed from N,N′-dibenzoyl-l-cystine: properties, self-assembly structure and release behavior of SA
Zhong, Jinlian; Fu, Hongyu; Jia, Xinjian; Lou, Haoxiang; Wan, Tiantian; Luo, Haiqing; Liu, Huijin; Zhong, Dichang; Luo, Xuzhong; RSC Advances 9 (2019) 11824–; doi:10.1039/C8RA09058K

data_7232616
_publ_section_title
;
 A pH-/thermo-responsive hydrogel formed from
 N,N&#x2032;-dibenzoyl-l-cystine: properties, self-assembly structure and
 release behavior of SA
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              11824
_journal_paper_doi               10.1039/C8RA09058K
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C20 H20 N2 O7 S2'
_chemical_formula_weight         464.50
_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-2018/3
_audit_update_record
;
2018-10-01 deposited with the CCDC.    2019-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.798(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8180(11)
_cell_length_b                   9.0405(9)
_cell_length_c                   10.9871(11)
_cell_measurement_reflns_used    7588
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      67.74
_cell_measurement_theta_min      2.85
_cell_volume                     1074.44(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14555
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.902
_diffrn_reflns_theta_min         2.918
_exptl_absorpt_coefficient_mu    0.293
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 1579 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.99(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0571P)^2^+0.1095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                4073
_reflns_number_total             5104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra09058k2.cif
_cod_data_source_block           1
_cod_database_code               7232616
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              90274