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_4038228
_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         'C16 H14 N2 O5 S2'
_chemical_formula_sum            'C16 H14 N2 O5 S2'
_chemical_formula_weight         378.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-10-09
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
????
;
_cell_angle_alpha                90.008(4)
_cell_angle_beta                 89.960(4)
_cell_angle_gamma                90.013(3)
_cell_formula_units_Z            8
_cell_length_a                   8.7488(3)
_cell_length_b                   16.6330(8)
_cell_length_c                   22.2697(10)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5087
_cell_measurement_theta_min      2.2009
_cell_volume                     3240.7(2)
_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 0.964
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26128
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.201
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1568
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         14067
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_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.1571
_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^)+(0.0816P)^2^+42.0199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3869
_refine_ls_wR_factor_ref         0.3994
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_reflns_number_gt                8051
_reflns_number_total             14067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c00051_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4038227--4038237.cif.'
_cod_database_code               4038228
_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:
 C24(H24), C43(H43), C29(H29), C34(H34), C35(H35), C37(H37), C22(H22), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C102(H10A,H10B), C50(H50A,H50B), C67(H67A,H67B), C92(H92A,
 H92B), C108(H10C,H10D), C86(H86A,H86B), C95(H95A,H95B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C31(H31), C69(H69), C75(H75), C90(H90), C93(H93), C94(H94),
 C106(H106), C16(H16), C17(H17), C32(H32), C39(H39), C47(H47), C61(H61),
 C63(H63), C68(H68), C70(H70), C72(H72), C73(H73), C77(H77), C79(H79), C87(H87),
  C101(H101), C103(H103), C20(H20), C40(H40), C64(H64), C71(H71), C76(H76),
 C84(H84), C85(H85), C88(H88)
;
_shelx_res_checksum              39537
_shelx_hkl_checksum              56837
_olex2_submission_special_instructions 'No special instructions were received'