Supramolecular binary hydrogels from calixarenes and amino acids and their entrapment‒release of model dye molecules
Zhang, Jie; Guo, Dong-Sheng; Wang, Li-Hua; Wang, Zhen; Liu, Yu; Soft Matter 7 (2011) 1756–; doi:10.1039/c0sm01041c

data_1515968
_publ_section_title
;
 Supramolecular binary hydrogels from calixarenes and amino acids and
 their entrapment--release of model dye molecules
;
_journal_issue                   5
_journal_name_full               'Soft Matter'
_journal_page_first              1756
_journal_paper_doi               10.1039/c0sm01041c
_journal_volume                  7
_journal_year                    2011
_chemical_formula_moiety         'C52 H82 N4 O23'
_chemical_formula_sum            'C52 H82 N4 O23'
_chemical_formula_weight         1131.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.245(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.723(4)
_cell_length_b                   18.459(4)
_cell_length_c                   17.842(3)
_cell_measurement_reflns_used    8367
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.60
_cell_volume                     6012(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD camera'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22943
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         9498
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.1233
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3280
_refine_ls_wR_factor_ref         0.3516
_reflns_number_gt                7213
_reflns_number_total             9498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sm01041c.txt
_cod_data_source_block           shelxl
_cod_database_code               1515968