# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2495951'
loop_
_audit_author_name
_audit_author_address
'Kun Fan'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2026-02-06 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_audit_creation_date             2026-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H4 Cd N6 O4'
_chemical_formula_sum            'C6 H4 Cd N6 O4'
_chemical_formula_weight         336.55
_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'
Cd Cd 0.1185 4.6533 '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'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.54470(10)
_cell_length_b                   10.12850(10)
_cell_length_c                   13.11640(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.9710(10)
_cell_angle_gamma                90
_cell_volume                     867.372(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6824
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      73.8410
_cell_measurement_theta_min      5.5090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9278
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.064
_diffrn_reflns_theta_min         5.523
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1699
_reflns_number_total             1746
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      0.844
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0907
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B), O4(H4A,H4B)
;
_atom_sites_solution_hydrogens   difmap
_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
Cd1 Cd 0.57997(3) 0.55372(2) 0.16461(2) 0.00939(14) Uani 1 1 d . . . . .
O2 O 0.7688(3) 0.28125(19) 0.31011(15) 0.0139(4) Uani 1 1 d . . . . .
O1 O 0.7983(4) 0.53641(19) 0.68170(17) 0.0130(4) Uani 1 1 d . . . . .
O3 O 0.2571(3) 0.65485(18) 0.15266(15) 0.0132(4) Uani 1 1 d . . . . .
H3A H 0.250757 0.709757 0.103509 0.020 Uiso 1 1 d R U . . .
H3B H 0.243687 0.701727 0.205509 0.020 Uiso 1 1 d R U . . .
O4 O 0.8952(3) 0.4683(2) 0.13473(16) 0.0149(4) Uani 1 1 d . . . . .
H4A H 0.904117 0.388902 0.157002 0.022 Uiso 1 1 d R U . . .
H4B H 0.988477 0.509872 0.170642 0.022 Uiso 1 1 d R U . . .
N5 N 0.9320(4) 0.1352(2) 0.60295(17) 0.0116(4) Uani 1 1 d . . . . .
N3 N 0.6753(4) 0.6689(2) 0.48636(16) 0.0087(5) Uani 1 1 d . . . . .
N1 N 0.6529(4) 0.5703(2) 0.33637(19) 0.0086(5) Uani 1 1 d . . . . .
N4 N 0.8981(3) 0.2451(2) 0.65554(17) 0.0105(4) Uani 1 1 d . . . . .
N2 N 0.6278(3) 0.6850(2) 0.38672(17) 0.0099(4) Uani 1 1 d . . . . .
N6 N 0.8956(4) 0.1532(2) 0.50134(18) 0.0100(5) Uani 1 1 d . . . . .
C2 C 0.8391(4) 0.3372(3) 0.5858(2) 0.0093(5) Uani 1 1 d . . . . .
C3 C 0.8348(4) 0.2786(3) 0.48972(19) 0.0093(5) Uani 1 1 d . . . . .
C6 C 0.7341(4) 0.5417(3) 0.5009(2) 0.0082(6) Uani 1 1 d . . . . .
C1 C 0.7918(4) 0.4784(3) 0.6007(2) 0.0106(5) Uani 1 1 d . . . . .
C5 C 0.7198(4) 0.4798(3) 0.4064(2) 0.0090(5) Uani 1 1 d . . . . .
C4 C 0.7740(4) 0.3403(2) 0.3921(2) 0.0079(5) Uani 1 1 d . . . . .


_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
Cd1 O2 2.521(2) 2_655 ?
Cd1 O3 2.344(2) . ?
Cd1 O4 2.296(2) . ?
Cd1 N5 2.268(2) 4_565 ?
Cd1 N1 2.277(2) . ?
Cd1 N6 2.414(2) 2_655 ?
O2 C4 1.229(3) . ?
O1 C1 1.212(4) . ?
O3 H3A 0.8503 . ?
O3 H3B 0.8497 . ?
O4 H4A 0.8559 . ?
O4 H4B 0.8559 . ?
N5 N4 1.336(3) . ?
N5 N6 1.350(3) . ?
N3 N2 1.332(3) . ?
N3 C6 1.354(3) . ?
N1 N2 1.352(3) . ?
N1 C5 1.349(4) . ?
N4 C2 1.344(3) . ?
N6 C3 1.337(3) . ?
C2 C3 1.391(4) . ?
C2 C1 1.480(4) . ?
C3 C4 1.455(4) . ?
C6 C1 1.483(4) . ?
C6 C5 1.387(4) . ?
C5 C4 1.472(4) . ?

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
O3 Cd1 O2 87.33(6) . 2_655 ?
O3 Cd1 N6 82.71(7) . 2_655 ?
O4 Cd1 O2 91.02(7) . 2_655 ?
O4 Cd1 O3 165.94(7) . . ?
O4 Cd1 N6 83.51(7) . 2_655 ?
N5 Cd1 O2 166.45(7) 4_565 2_655 ?
N5 Cd1 O3 89.10(8) 4_565 . ?
N5 Cd1 O4 89.28(8) 4_565 . ?
N5 Cd1 N1 118.04(8) 4_565 . ?
N5 Cd1 N6 94.81(8) 4_565 2_655 ?
N1 Cd1 O2 75.46(7) . 2_655 ?
N1 Cd1 O3 99.21(8) . . ?
N1 Cd1 O4 93.87(8) . . ?
N1 Cd1 N6 147.06(8) . 2_655 ?
N6 Cd1 O2 71.78(7) 2_655 2_655 ?
C4 O2 Cd1 110.05(17) . 2_645 ?
Cd1 O3 H3A 109.4 . . ?
Cd1 O3 H3B 109.4 . . ?
H3A O3 H3B 104.5 . . ?
Cd1 O4 H4A 109.7 . . ?
Cd1 O4 H4B 109.6 . . ?
H4A O4 H4B 104.2 . . ?
N4 N5 Cd1 126.93(17) . 4_666 ?
N4 N5 N6 111.9(2) . . ?
N6 N5 Cd1 120.48(16) . 4_666 ?
N2 N3 C6 107.4(2) . . ?
N2 N1 Cd1 121.51(17) . . ?
C5 N1 Cd1 131.26(19) . . ?
C5 N1 N2 107.2(2) . . ?
N5 N4 C2 106.0(2) . . ?
N3 N2 N1 110.2(2) . . ?
N5 N6 Cd1 144.70(16) . 2_645 ?
C3 N6 Cd1 109.36(17) . 2_645 ?
C3 N6 N5 105.7(2) . . ?
N4 C2 C3 107.9(2) . . ?
N4 C2 C1 129.3(3) . . ?
C3 C2 C1 122.7(2) . . ?
N6 C3 C2 108.3(2) . . ?
N6 C3 C4 124.7(2) . . ?
C2 C3 C4 126.9(2) . . ?
N3 C6 C1 126.0(2) . . ?
N3 C6 C5 107.7(2) . . ?
C5 C6 C1 126.2(3) . . ?
O1 C1 C2 126.1(3) . . ?
O1 C1 C6 123.7(3) . . ?
C2 C1 C6 110.1(2) . . ?
N1 C5 C6 107.4(3) . . ?
N1 C5 C4 129.4(3) . . ?
C6 C5 C4 123.1(3) . . ?
O2 C4 C3 123.4(2) . . ?
O2 C4 C5 125.9(3) . . ?
C3 C4 C5 110.7(2) . . ?

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
Cd1 O2 C4 C3 -7.3(3) 2_645 . . . ?
Cd1 O2 C4 C5 173.2(2) 2_645 . . . ?
Cd1 N5 N4 C2 170.27(17) 4_666 . . . ?
Cd1 N5 N6 Cd1 1.7(4) 4_666 . . 2_645 ?
Cd1 N5 N6 C3 -171.89(17) 4_666 . . . ?
Cd1 N1 N2 N3 178.38(16) . . . . ?
Cd1 N1 C5 C6 -178.48(18) . . . . ?
Cd1 N1 C5 C4 2.4(4) . . . . ?
Cd1 N6 C3 C2 -174.85(17) 2_645 . . . ?
Cd1 N6 C3 C4 5.5(3) 2_645 . . . ?
N5 N4 C2 C3 1.2(3) . . . . ?
N5 N4 C2 C1 -176.7(3) . . . . ?
N5 N6 C3 C2 1.2(3) . . . . ?
N5 N6 C3 C4 -178.4(2) . . . . ?
N3 C6 C1 O1 -2.3(4) . . . . ?
N3 C6 C1 C2 177.8(3) . . . . ?
N3 C6 C5 N1 0.1(3) . . . . ?
N3 C6 C5 C4 179.3(2) . . . . ?
N1 C5 C4 O2 0.8(5) . . . . ?
N1 C5 C4 C3 -178.8(3) . . . . ?
N4 N5 N6 Cd1 173.1(2) . . . 2_645 ?
N4 N5 N6 C3 -0.5(3) . . . . ?
N4 C2 C3 N6 -1.5(3) . . . . ?
N4 C2 C3 C4 178.1(2) . . . . ?
N4 C2 C1 O1 -0.2(5) . . . . ?
N4 C2 C1 C6 179.7(3) . . . . ?
N2 N3 C6 C1 -177.1(2) . . . . ?
N2 N3 C6 C5 -0.4(3) . . . . ?
N2 N1 C5 C6 0.3(3) . . . . ?
N2 N1 C5 C4 -178.9(3) . . . . ?
N6 N5 N4 C2 -0.4(3) . . . . ?
N6 C3 C4 O2 1.5(4) . . . . ?
N6 C3 C4 C5 -178.9(2) . . . . ?
C2 C3 C4 O2 -178.0(3) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C3 C2 C1 O1 -177.8(3) . . . . ?
C3 C2 C1 C6 2.1(4) . . . . ?
C6 N3 N2 N1 0.6(3) . . . . ?
C6 C5 C4 O2 -178.2(3) . . . . ?
C6 C5 C4 C3 2.2(4) . . . . ?
C1 C2 C3 N6 176.5(2) . . . . ?
C1 C2 C3 C4 -3.9(4) . . . . ?
C1 C6 C5 N1 176.8(2) . . . . ?
C1 C6 C5 C4 -4.0(4) . . . . ?
C5 N1 N2 N3 -0.5(3) . . . . ?
C5 C6 C1 O1 -178.5(3) . . . . ?
C5 C6 C1 C2 1.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
