Dual-responsive two-component supramolecular gels for self-healing materials and oil spill recovery
Liwei Yan; Guangzhe Li; Zhongbin Ye; Feng Tian; Shihong Zhang; Chem.Commun. 50 (2014) 14839–; doi:10.1039/C4cc07509A

data_7115997
_publ_section_title
;
 Dual-responsive two-component supramolecular gels for self-healing
 materials and oil spill recovery
;
_journal_name_full               Chem.Commun.
_journal_page_first              14839
_journal_paper_doi               10.1039/C4cc07509A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C18 H42 N5 O1.5'
_chemical_formula_weight         352.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.473(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.28250(10)
_cell_length_b                   14.9699(2)
_cell_length_c                   42.2469(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4597.23(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            43575
_diffrn_reflns_theta_full        72.76
_diffrn_reflns_theta_max         72.76
_diffrn_reflns_theta_min         6.00
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.8861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9016
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0757
_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^)+(0.0971P)^2^+1.7997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2185
_reflns_number_gt                7300
_reflns_number_total             9016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07509a2.cif
_cod_data_source_block           ww
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7115997