Organic core‒shell-shaped micro/nanoparticles from twisted macrocycles in Schiff base reaction
Chen, Huaiyu; Huang, Chao; Ding, Yazhou; Zhang, Qi-Long; Zhu, Bi-Xue; Ni, Xin-Long; Chemical Science 10 (2019) 490–; doi:10.1039/C8SC03824D

data_1550401
_publ_section_title
;
 Organic core--shell-shaped micro/nanoparticles from twisted macrocycles
 in Schiff base reaction
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              490
_journal_paper_doi               10.1039/C8SC03824D
_journal_volume                  10
_journal_year                    2019
_chemical_formula_sum            'C77 H66 Cl2 N10 O12'
_chemical_formula_weight         1394.30
_chemical_name_systematic
;
 ?
;
_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
;
2018-07-18 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                69.871(6)
_cell_angle_beta                 75.157(6)
_cell_angle_gamma                81.221(7)
_cell_formula_units_Z            2
_cell_length_a                   13.861(5)
_cell_length_b                   15.962(6)
_cell_length_c                   17.258(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3457(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.1406
_diffrn_reflns_av_sigmaI/netI    0.2945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23793
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.166
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         11857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.2728
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                3433
_reflns_number_total             11857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc03824d3.cif
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1550401