Solvent-Switched Schiff-Base Macrocycles: Self-Sorting and Self-Assembly-Dependent Unconventional Organic Particles.
Chen, Huaiyu; Huang, Chao; Deng, Yaxin; Sun, Qi; Zhang, Qi-Long; Zhu, Bi-Xue; Ni, Xin-Long; ACS nano 13 (2019) 2840–2848; doi:10.1021/acsnano.8b09478

data_4516825
_publ_section_title
;
 Solvent-Switched Schiff-Base Macrocycles: Self-Sorting and
 Self-Assembly-Dependent Unconventional Organic Particles.
;
_journal_issue                   3
_journal_name_full               'ACS nano'
_journal_page_first              2840
_journal_page_last               2848
_journal_paper_doi               10.1021/acsnano.8b09478
_journal_volume                  13
_journal_year                    2019
_chemical_formula_sum            'C35 H34 N8 O3'
_chemical_formula_weight         614.70
_chemical_name_common            'Macrocycle 4'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic,
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.686(7)
_cell_length_b                   12.036(7)
_cell_length_c                   22.607(13)
_cell_measurement_temperature    296(2)
_cell_volume                     3180(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20066
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.771
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0655
_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^)+(0.1564P)^2^+1.7367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                3452
_reflns_number_total             5598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nn8b09478_si_002.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4516825