Sonication-induced self-assembly of flexible tris(ureidobenzyl)amine: from dimeric aggregates to supramolecular gels
Chao Deng; Ru Fang; Yangfan Guan; Juli Jiang; Chen Lin; Leyong Wang; Chem.Commun. 48 (2012) 7973–; doi:10.1039/c2cc33408a

data_7108118
_publ_section_title
;
 Sonication-induced self-assembly of flexible tris(ureidobenzyl)amine:
 from dimeric aggregates to supramolecular gels
;
_journal_name_full               Chem.Commun.
_journal_page_first              7973
_journal_paper_doi               10.1039/c2cc33408a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         '2(C60 H51 N7 O9), H2 O'
_chemical_formula_sum            'C120 H104 N14 O19'
_chemical_formula_weight         2046.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.2892(9)
_cell_length_b                   20.2892(9)
_cell_length_c                   23.219(2)
_cell_measurement_reflns_used    3259
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      2.47
_cell_volume                     8277.6(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16687
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3222
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3618
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                2524
_reflns_number_total             3618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33408a.txt
_cod_data_source_block           1
_cod_original_cell_volume        8277.6(12)
_cod_original_sg_symbol_H-M      'R-3 '
_cod_database_code               7108118