Encryption application of a fast stimulus-responsive hydrogen-bonded organic framework based on FRET.
Li, Bing-Sha; Cao, Li-Hui; Chen, Xu-Yong; Tian, Yu; Chemical communications (Cambridge, England) 61 (2025) 5345–5348; doi:10.1039/d5cc00892a

data_7134321
_publ_section_title
;
 Encryption application of a fast stimulus-responsive hydrogen-bonded
 organic framework based on FRET.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5345
_journal_page_last               5348
_journal_paper_doi               10.1039/d5cc00892a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C32 H20 N2 O8, C8 H12 N4, 2.25(H2 O)'
_chemical_formula_sum            'C40 H36.5 N6 O10.25'
_chemical_formula_weight         765.25
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-02-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-02-17 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   30.6005(13)
_cell_length_b                   30.6005(13)
_cell_length_c                   19.9577(14)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.003
_cell_measurement_theta_min      2.181
_cell_volume                     16184.5(15)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            109244
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.845
_diffrn_reflns_theta_min         2.181
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1224 before and 0.0901 after correction.
The Ratio of minimum to maximum transmission is 0.8356.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7209
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00044(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         9356
_refine_ls_number_restraints     997
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_gt           0.1248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+174.2160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2913
_refine_ls_wR_factor_ref         0.3215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5388
_reflns_number_total             9356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00892a3.cif
_cod_data_source_block           iHOF-51
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134321.cif.
;
_cod_original_cell_volume        16184.5(18)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C40 H36.50 N6 O10.25'
_cod_database_code               7134321
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.987
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9823(9)
 0.0177(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 N1-C16 \\sim N1A-C16A
 with sigma of 0.02
 C12A-C11 \\sim C12-C11
 with sigma of 0.02
 C2-C1A \\sim C2-C1
 with sigma of 0.02
 C25A-C24 \\sim C25-C24
 with sigma of 0.02
 N2-C25A \\sim N2-C25
 with sigma of 0.02
4. Restrained planarity
 C17A, C18A, C19A, C20A, C21A, C22A, C23A
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40 \\sim N5 \\sim N6 \\sim C37A \\sim C38A \\sim
C39A \\sim C40A \\sim N5A \\sim N6A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C2 \\sim C11 \\sim C1 \\sim C12 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim N1 \\sim O1 \\sim O4 \\sim O5
\\sim O6 \\sim C1A \\sim C12A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim
C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim N1A \\sim O1A \\sim O4A
\\sim O5A \\sim O6A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C27 \\sim C26 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C26A
\\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C25 \\sim C25A
\\sim N2 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O9 \\sim O9A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O10 \\sim O10A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
6. Same fragment restrains
{C27, C25A, C26A, C28A, C29A, C30A, C31A, C32A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C27, C25, C26, C28, C29, C30, C31, C32}
{C1A, C12A, N1A, O1A, O4A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C1, C12, N1, O1, O4}
{C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, O5A, O6A} sigma for 1-2:
0.01, 1-3: 0.01
as in
{C15, C16, C17, C18, C19, C20, C21, C22, C23, O5, O6}
{C37A, C38A, C39A, C40A, N5A, N6A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C37, C38, C39, C40, N5, N6}
7. Others
 Sof(C37A)=Sof(C38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(N5A)=
 Sof(H5AA)=Sof(H5AB)=Sof(N6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(1)
 Sof(C37)=Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(N5)=Sof(H5A)=
 Sof(H5B)=Sof(N6)=Sof(H6A)=Sof(H6B)=FVAR(1)
 Sof(C1A)=Sof(C12A)=Sof(N1A)=Sof(O1A)=Sof(O4A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(O5A)=
 Sof(O6A)=1-FVAR(2)
 Sof(C1)=Sof(C12)=Sof(N1)=Sof(O1)=Sof(O4)=Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=
 Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=
 Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(O5)=Sof(O6)=FVAR(2)
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=1-FVAR(3)
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C28)=Sof(H28)=Sof(C29)=
 Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=FVAR(3)
 Sof(O9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(4)
 Sof(O9)=Sof(H9A)=Sof(H9B)=FVAR(4)
 Sof(O10A)=Sof(H10C)=Sof(H10D)=1-FVAR(5)
 Sof(O10)=Sof(H10A)=Sof(H10B)=FVAR(5)
 Fixed Sof: O11(0.25) H11A(0.25) H11B(0.25)
8.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O9A(H9AA,H9AB), O10A(H10C,H10D)
8.b Ternary CH refined with riding coordinates:
 C25(H25), C16(H16), C16A(H16A), C25A(H25A)
8.c Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C17(H17A,H17B), C17A(H17C,H17D), C26A(H26C,H26D)
8.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C35(H35), C36(H36), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C39(H39), C40(H40), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A),
 C23A(H23A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A),
 C39A(H39A), C40A(H40A)
8.e X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B), N5A(H5AA,H5AB), N6A(H6AA,
 H6AB)
;
_shelx_res_checksum              94272
_shelx_hkl_checksum              73289
_olex2_submission_special_instructions 'No special instructions were received'