Multi-modulation for self-assemblies of amphiphilic rigid–soft compounds through alteration of solution polarity and temperature
Li, Xiaoying; Poon, Chun-Ting; Hong, Eugene Yau-Hin; Wong, Hok-Lai; Chan, Alan Kwun-Wa; Wu, Lixin; Yam, Vivian Wing-Wah; Soft Matter  (2017) –; doi:10.1039/C7SM01754E

data_1547807
_publ_section_title
;
 Multi-modulation for self-assemblies of amphiphilic rigid--soft compounds
 through alteration of solution polarity and temperature
;
_journal_name_full               'Soft Matter'
_journal_paper_doi               10.1039/C7SM01754E
_journal_year                    2017
_chemical_formula_moiety         'C74 H60 N2 O12, 2(C H2 Cl2)'
_chemical_formula_sum            'C76 H64 Cl4 N2 O12'
_chemical_formula_weight         1339.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-31 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                103.07(2)
_cell_angle_beta                 106.042(17)
_cell_angle_gamma                113.592(19)
_cell_formula_units_Z            1
_cell_length_a                   10.910(5)
_cell_length_b                   13.241(8)
_cell_length_c                   14.469(7)
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.49
_cell_volume                     1701.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13409
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_correction_T_min  0.8954
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2517
_reflns_number_gt                3400
_reflns_number_total             5944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7sm01754e2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1701.1(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1547807