data_COF-300-124triazole
_audit_creation_date               2025-06-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C49 H40 N16, C8 H12 N12, 4[C2N3H3]'
_chemical_formula_sum              'C57 H52 N28'
_chemical_formula_weight           1129.26
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'tetragonal'
_space_group_IT_number             88
_space_group_name_H-M_alt          'I 41/a'
_space_group_name_Hall             '-I 4ad'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-y+3/4, x+1/4, z+1/4'
 'y+3/4, -x+3/4, z+3/4'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, -y+1/2, z+1'
 '-y+5/4, x+3/4, z+3/4'
 'y+5/4, -x+5/4, z+5/4'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'y-3/4, -x-1/4, -z-1/4'
 '-y-3/4, x-3/4, -z-3/4'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, y+1/2, -z'
 'y-1/4, -x+1/4, -z+1/4'
 '-y-1/4, x-1/4, -z-1/4'

_cell_length_a                     25.844(9)
_cell_length_b                     25.844(9)
_cell_length_c                     7.879(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       5263(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      2072
_cell_measurement_temperature      173.00
_cell_measurement_theta_max        52.879
_cell_measurement_theta_min        3.421
_shelx_estimated_absorpt_T_max     0.54
_shelx_estimated_absorpt_T_min     0.21
_exptl_absorpt_coefficient_mu      0.760
_exptl_absorpt_correction_T_max    0.7516
_exptl_absorpt_correction_T_min    0.4447
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1287 before and 0.0792 after correction.
The Ratio of minimum to maximum transmission is 0.5917.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.425
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         block
_exptl_crystal_F_000               2360
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.13
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0728
_diffrn_reflns_av_unetI/netI       0.0509
_diffrn_reflns_Laue_measured_fraction_full  0.991
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -25
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         7
_diffrn_reflns_limit_l_min         -7
_diffrn_reflns_number              7182
_diffrn_reflns_point_group_measured_fraction_full  0.991
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          49.720
_diffrn_reflns_theta_max           49.720
_diffrn_reflns_theta_min           4.840
_diffrn_ambient_temperature        173.00
_diffrn_detector                   'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full  0.991
_diffrn_measured_fraction_theta_max  0.991
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 VENTURE'
_diffrn_measurement_method         '0.60\ % \ w and 0.6\ % \ f scans'
_diffrn_radiation_collimation      '0.5 mm double- pinhole'
_diffrn_radiation_detector         'Bruker D8 VENTURE'
_diffrn_radiation_monochromator    'equatorially mounted graphite'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_radiation_xray_symbol      K-L~3~
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_current             1.0
_diffrn_source_power               0.05
_diffrn_source_type                'Incoatec I\ms'
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1066
_reflns_number_total               1330
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         'APEX4 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction          'SAINT V8.40B (?, 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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max           0.363
_refine_diff_density_min           -0.364
_refine_diff_density_rms           0.096
_refine_ls_extinction_coef         0.0024(6)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref     1.063
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       193
_refine_ls_number_reflns           1330
_refine_ls_number_restraints       108
_refine_ls_R_factor_all            0.1299
_refine_ls_R_factor_gt             0.1121
_refine_ls_restrained_S_all        1.034
_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/[σ²(Fo²)+(0.2000P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3108
_refine_ls_wR_factor_ref           0.3318
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N4-C12 = N4-C13 = N3-C13 = N3-N2 = N2-C12
 1.35 with sigma of 0.01
 N6-N5
 1.34 with sigma of 0.01
 N6-C15
 1.35 with sigma of 0.01
 N7-C15
 1.36 with sigma of 0.01
 N7-C14
 1.32 with sigma of 0.01
 N5-C14
 1.38 with sigma of 0.01
3. Restrained planarity
 C15, N6, N7, N5, C14
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
N7 \\sim N6 \\sim C15 \\sim N5 \\sim C14: within 3.8A with sigma of 0.02 and
sigma for terminal atoms of 0.03 within 3.8A
Uanis(N5) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(N7)
\\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.01
Uanis(N4) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.03
5.a Ternary CH refined with riding coordinates:
 C8(H8)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), N5(H5), C15(H15)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 N1 N 0.33180(19) 0.7417(2) 0.6362(7) 0.0647(18) Uani 1 1 d . . . . .
 H1 H 0.312126 0.713959 0.635776 0.078 Uiso 1 1 calc R U . . .
 N2 N 0.3027(2) 0.8301(3) 0.5987(8) 0.081(2) Uani 1 1 d D . . . .
 N3 N 0.2632(2) 0.8309(3) 0.7098(9) 0.095(2) Uani 1 1 d D . . . .
 N4 N 0.2926(4) 0.9116(3) 0.6676(15) 0.154(4) Uani 1 1 d D U . . .
 C1 C 0.500000 0.750000 1.125000 0.042(3) Uani 1 4 d S T P . .
 C2 C 0.4527(2) 0.7481(2) 1.0039(7) 0.0431(17) Uani 1 1 d . . . . .
 C3 C 0.4146(2) 0.7093(2) 1.0063(7) 0.0476(18) Uani 1 1 d . . . . .
 H3 H 0.415840 0.683220 1.091064 0.057 Uiso 1 1 calc R U . . .
 C4 C 0.3755(2) 0.7087(2) 0.8874(8) 0.0538(19) Uani 1 1 d . . . . .
 H4 H 0.350213 0.682078 0.892885 0.065 Uiso 1 1 calc R U . . .
 C5 C 0.3718(2) 0.7457(2) 0.7593(7) 0.0510(19) Uani 1 1 d . . . . .
 C6 C 0.4091(2) 0.7845(3) 0.7554(8) 0.058(2) Uani 1 1 d . . . . .
 H6 H 0.407640 0.810664 0.670765 0.070 Uiso 1 1 calc R U . . .
 C7 C 0.4478(2) 0.7850(2) 0.8739(7) 0.0539(19) Uani 1 1 d . . . . .
 H7 H 0.472861 0.811767 0.867745 0.065 Uiso 1 1 calc R U . . .
 C8 C 0.3226(3) 0.7806(3) 0.5152(8) 0.070(2) Uani 1 1 d . . . . .
 H8 H 0.356225 0.788797 0.458584 0.084 Uiso 1 1 calc R U . . .
 C9 C 0.2968(3) 0.7715(3) 0.2084(9) 0.077(2) Uani 1 1 d . . . . .
 H9 H 0.329317 0.786139 0.178449 0.093 Uiso 1 1 calc R U . . .
 C10 C 0.2845(2) 0.7640(3) 0.3784(9) 0.066(2) Uani 1 1 d . . . . .
 C11 C 0.2381(3) 0.7422(3) 0.4182(9) 0.078(2) Uani 1 1 d . . . . .
 H11 H 0.229523 0.736298 0.533819 0.094 Uiso 1 1 calc R U . . .
 C12 C 0.3182(4) 0.8791(4) 0.5680(15) 0.129(4) Uani 1 1 d D . . . .
 H12 H 0.343642 0.888863 0.487179 0.155 Uiso 1 1 calc R U . . .
 C13 C 0.2582(4) 0.8811(4) 0.7474(14) 0.119(4) Uani 1 1 d D . . . .
 H13 H 0.232757 0.893959 0.823394 0.142 Uiso 1 1 calc R U . . .
 C14 C 0.3021(8) 0.9718(10) 1.0837(18) 0.353(9) Uani 1 1 d D U . . .
 H14 H 0.275755 0.997112 1.096606 0.424 Uiso 1 1 calc R U . . .
 N5 N 0.3031(7) 0.9214(9) 1.1412(19) 0.351(8) Uani 1 1 d D U . . .
 H5 H 0.278948 0.905179 1.199237 0.421 Uiso 1 1 calc R U . . .
 N6 N 0.3483(7) 0.9025(7) 1.0903(13) 0.337(8) Uani 1 1 d D U . . .
 C15 C 0.3794(6) 0.9346(8) 1.0024(13) 0.348(9) Uani 1 1 d D U . . .
 H15 H 0.412727 0.929856 0.954089 0.417 Uiso 1 1 calc R U . . .
 N7 N 0.3475(7) 0.9758(8) 1.0057(14) 0.345(8) Uani 1 1 d D U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 N1 H1 0.8800 . ?
 N1 C5 1.421(7) . ?
 N1 C8 1.405(8) . ?
 N2 N3 1.346(7) . ?
 N2 C8 1.527(9) . ?
 N2 C12 1.349(8) . ?
 N3 C13 1.335(8) . ?
 N4 C12 1.326(8) . ?
 N4 C13 1.343(8) . ?
 C1 C2 1.552(6) 6_564 ?
 C1 C2 1.551(6) . ?
 C1 C2 1.552(6) 12_768 ?
 C1 C2 1.552(6) 15_567 ?
 C2 C3 1.405(8) . ?
 C2 C7 1.404(8) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.378(8) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.394(8) . ?
 C5 C6 1.391(9) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.369(8) . ?
 C7 H7 0.9500 . ?
 C8 H8 1.0000 . ?
 C8 C10 1.521(9) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.391(10) . ?
 C9 C11 1.392(9) 13_565 ?
 C10 C11 1.360(9) . ?
 C11 H11 0.9500 . ?
 C12 H12 0.9500 . ?
 C13 H13 0.9500 . ?
 C14 H14 0.9500 . ?
 C14 N5 1.380(10) . ?
 C14 N7 1.329(10) . ?
 N5 H5 0.8800 . ?
 N5 N6 1.329(10) . ?
 N6 C15 1.347(10) . ?
 C15 H15 0.9500 . ?
 C15 N7 1.345(10) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C5 N1 H1 118.8 . . ?
 C8 N1 H1 118.8 . . ?
 C8 N1 C5 122.3(5) . . ?
 N3 N2 C8 123.3(6) . . ?
 N3 N2 C12 109.0(7) . . ?
 C12 N2 C8 127.6(7) . . ?
 C13 N3 N2 103.5(7) . . ?
 C12 N4 C13 103.6(8) . . ?
 C2 C1 C2 112.2(2) . 15_567 ?
 C2 C1 C2 104.1(4) . 6_564 ?
 C2 C1 C2 104.1(4) 15_567 12_768 ?
 C2 C1 C2 112.2(2) 12_768 6_564 ?
 C2 C1 C2 112.2(2) 15_567 6_564 ?
 C2 C1 C2 112.2(2) . 12_768 ?
 C3 C2 C1 124.5(4) . . ?
 C7 C2 C1 119.9(4) . . ?
 C7 C2 C3 115.5(5) . . ?
 C2 C3 H3 119.6 . . ?
 C4 C3 C2 120.9(5) . . ?
 C4 C3 H3 119.6 . . ?
 C3 C4 H4 118.9 . . ?
 C3 C4 C5 122.3(5) . . ?
 C5 C4 H4 118.9 . . ?
 C4 C5 N1 119.6(5) . . ?
 C6 C5 N1 122.7(6) . . ?
 C6 C5 C4 117.6(5) . . ?
 C5 C6 H6 120.1 . . ?
 C7 C6 C5 119.8(6) . . ?
 C7 C6 H6 120.1 . . ?
 C2 C7 H7 118.0 . . ?
 C6 C7 C2 123.9(6) . . ?
 C6 C7 H7 118.0 . . ?
 N1 C8 N2 111.3(5) . . ?
 N1 C8 H8 107.8 . . ?
 N1 C8 C10 112.9(6) . . ?
 N2 C8 H8 107.8 . . ?
 C10 C8 N2 108.9(6) . . ?
 C10 C8 H8 107.8 . . ?
 C10 C9 H9 119.8 . . ?
 C10 C9 C11 120.4(7) . 13_565 ?
 C11 C9 H9 119.8 13_565 . ?
 C9 C10 C8 119.6(6) . . ?
 C11 C10 C8 121.6(6) . . ?
 C11 C10 C9 118.8(6) . . ?
 C9 C11 H11 119.6 13_565 . ?
 C10 C11 C9 120.8(6) . 13_565 ?
 C10 C11 H11 119.6 . . ?
 N2 C12 H12 125.1 . . ?
 N4 C12 N2 109.9(8) . . ?
 N4 C12 H12 125.1 . . ?
 N3 C13 N4 113.7(8) . . ?
 N3 C13 H13 123.2 . . ?
 N4 C13 H13 123.2 . . ?
 N5 C14 H14 129.0 . . ?
 N7 C14 H14 129.0 . . ?
 N7 C14 N5 102(2) . . ?
 C14 N5 H5 127.3 . . ?
 N6 N5 C14 105(2) . . ?
 N6 N5 H5 127.3 . . ?
 N5 N6 C15 117(2) . . ?
 N6 C15 H15 131.8 . . ?
 N7 C15 N6 96.5(16) . . ?
 N7 C15 H15 131.8 . . ?
 C14 N7 C15 119.3(19) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 N1 C5 C6 C7 -177.3(5) . . . . ?
 N1 C8 C10 C9 -130.8(7) . . . . ?
 N1 C8 C10 C11 49.9(9) . . . . ?
 N2 N3 C13 N4 -0.5(12) . . . . ?
 N2 C8 C10 C9 105.1(8) . . . . ?
 N2 C8 C10 C11 -74.3(8) . . . . ?
 N3 N2 C8 N1 -50.1(8) . . . . ?
 N3 N2 C8 C10 75.0(8) . . . . ?
 N3 N2 C12 N4 5.3(13) . . . . ?
 C1 C2 C3 C4 -175.9(4) . . . . ?
 C1 C2 C7 C6 176.1(5) . . . . ?
 C2 C1 C2 C3 2.2(5) 12_768 . . . ?
 C2 C1 C2 C3 123.8(6) 6_564 . . . ?
 C2 C1 C2 C3 -114.6(6) 15_567 . . . ?
 C2 C1 C2 C7 -173.3(5) 12_768 . . . ?
 C2 C1 C2 C7 69.8(3) 15_567 . . . ?
 C2 C1 C2 C7 -51.8(4) 6_564 . . . ?
 C2 C3 C4 C5 0.4(9) . . . . ?
 C3 C2 C7 C6 0.2(8) . . . . ?
 C3 C4 C5 N1 177.4(5) . . . . ?
 C3 C4 C5 C6 -0.6(9) . . . . ?
 C4 C5 C6 C7 0.6(9) . . . . ?
 C5 N1 C8 N2 -67.2(8) . . . . ?
 C5 N1 C8 C10 169.9(5) . . . . ?
 C5 C6 C7 C2 -0.4(10) . . . . ?
 C7 C2 C3 C4 -0.2(8) . . . . ?
 C8 N1 C5 C4 173.1(6) . . . . ?
 C8 N1 C5 C6 -9.0(9) . . . . ?
 C8 N2 N3 C13 -178.8(7) . . . . ?
 C8 N2 C12 N4 -179.0(8) . . . . ?
 C8 C10 C11 C9 178.3(7) . . . 13_565 ?
 C9 C10 C11 C9 -1.1(13) . . . 13_565 ?
 C11 C9 C10 C8 -178.3(7) 13_565 . . . ?
 C11 C9 C10 C11 1.1(13) 13_565 . . . ?
 C12 N2 N3 C13 -2.8(10) . . . . ?
 C12 N2 C8 N1 134.8(9) . . . . ?
 C12 N2 C8 C10 -100.1(10) . . . . ?
 C12 N4 C13 N3 3.6(14) . . . . ?
 C13 N4 C12 N2 -5.3(14) . . . . ?
 C14 N5 N6 C15 0.00(5) . . . . ?
 N5 C14 N7 C15 0.00(5) . . . . ?
 N5 N6 C15 N7 0.00(3) . . . . ?
 N6 C15 N7 C14 0.00(3) . . . . ?
 N7 C14 N5 N6 0.00(6) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT088_COF-300-124triazole
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.95 Note  
RESPONSE: The poor data-to-parameter ratio is due to the 
relatively weak diffraction data obtained from the crystal. 
Despite efforts to optimize data collection, the crystal quality 
was not ideal, resulting in a limited number of observed reflections. 
However, the structural model is consistent with the chemical 
expectations, and the key features of the structure are 
well-supported by the data. We have applied appropriate 
constraints and restraints to ensure the reliability of the refinement.
;
_vrf_PLAT260_COF-300-124triazole
;
PROBLEM: Large Average Ueq of Residue Including        N5      0.347 Check 
RESPONSE: The large average Ueq value for the N5 is attributed to partial 
disorder or incomplete occupancy in the crystal lattice. 
This disorder was modeled appropriately during refinement, and the final 
structural model is consistent with the electron density map. 
The refinement parameters confirm the reliability of the structure.
;
# start Validation Reply Form
_vrf_THETM01_COF-300-124triazole
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The value of sine(theta_max)/wavelength is less than 0.550 
due to the weak diffraction ability of the crystal. Despite the lower 
resolution, the data quality is sufficient to support the structural 
determination and the conclusions drawn in the manuscript. 
The key features of the structure, such as the molecular packing and 
framework, are clearly resolved and consistent with the chemical 
context of the study.
;
