Adaptive Covalent Networks Enabled by Dual Reactivity: The Evolution of Reversible Covalent Bonds, Their Molecular Assemblies, and Guest Recognition.
Mao, Jialin; Hai, Yu; Ye, Hebo; You, Lei; The Journal of organic chemistry 85 (2020) 5351–5361; doi:10.1021/acs.joc.0c00051

data_4038235
_publ_section_title
;
 Adaptive Covalent Networks Enabled by Dual Reactivity: The Evolution of
 Reversible Covalent Bonds, Their Molecular Assemblies, and Guest
 Recognition.
;
_journal_issue                   8
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5351
_journal_page_last               5361
_journal_paper_doi               10.1021/acs.joc.0c00051
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C25 H24 N2 O4 S4'
_chemical_formula_sum            'C25 H24 N2 O4 S4'
_chemical_formula_weight         544.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-09-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   22.7162(6)
_cell_length_b                   14.2568(4)
_cell_length_c                   30.6478(9)
_cell_measurement_reflns_used    16546
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      60.1540
_cell_measurement_theta_min      2.4870
_cell_volume                     9925.6(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.880
_diffrn_reflns_theta_min         2.509
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.486
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4544
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11131
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_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0629P)^2^+6.4684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             11131
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_cod_data_source_file            jo0c00051_si_002.cif
_cod_data_source_block           1H
_cod_depositor_comments
;
Adding full bibliography for 4038227--4038237.cif.

2025-09-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C400 H384 N32 O64 S64'
_cod_original_formula_weight         8715.21
_cod_original_formula_moiety         '16(C25 H24 N2 O4 S4)'
_cod_original_formula_units_Z            1
_cod_database_code               4038235
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C23(H23), C26(H26), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C18(H18A,H18B), C21(H21A,H21B), C31(H31A,H31B),
 C33(H33A,H33B), C35(H35A,H35B), C42(H42A,H42B), C50(H50A,H50B), C55(H55A,H55B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C24(H24), C25(H25), C27(H27), C28(H28), C32(H32), C37(H37),
 C38(H38), C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49), C51(H51), C53(H53), C57(H57), C58(H58), C59(H59), C60(H60),
 C61(H61), C62(H62)
;
_shelx_res_checksum              33506
_shelx_hkl_checksum              16906
_olex2_submission_special_instructions 'No special instructions were received'