Dynamic covalent self-assembly and self-sorting processes in the formation of imine-based macrocycles and macrobicyclic cages.
Yang, Zhaozheng; Esteve, Ferran; Antheaume, Cyril; Lehn, Jean-Marie; Chemical science 14 (2023) 6631–6642; doi:10.1039/d3sc01174g

data_1569425
_publ_section_title
;
 Dynamic covalent self-assembly and self-sorting processes in the
 formation of imine-based macrocycles and macrobicyclic cages.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6631
_journal_page_last               6642
_journal_paper_doi               10.1039/d3sc01174g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C24 H28 N4 O2, H2 O'
_chemical_formula_sum            'C24 H30 N4 O3'
_chemical_formula_weight         422.52
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_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-30 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.41
_cell_volume                     2238.70(12)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w shuterless scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         28.012
_diffrn_reflns_theta_min         2.410
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0513
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+1.1109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2311
_reflns_number_total             2703
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           jmlzy190410
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