# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

data_imcdn3
_audit_creation_date               2022-05-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2018/3'
_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. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C3 H4 Cd N8'
_chemical_formula_sum              'C3 H4 Cd N8'
_chemical_formula_weight           264.54
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Cd C3 H4 N8'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 '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' -0.8075 1.2024
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 '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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     3.629(2)
_cell_length_b                     9.973(4)
_cell_length_c                     11.444(5)
_cell_angle_alpha                  104.76(4)
_cell_angle_beta                   96.68(3)
_cell_angle_gamma                  99.58(3)
_cell_volume                       389.4(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      3439
_cell_measurement_temperature      295.00
_cell_measurement_theta_max        28.0900
_cell_measurement_theta_min        3.1740
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      2.760
_exptl_absorpt_correction_T_max    0.943
_exptl_absorpt_correction_T_min    0.707
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      2.256
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               252
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 5 -2 0.0173
 -5 2 2 0.0922
 5 -2 -2 0.1322
 0 -5 2 0.0303
 0 -4 -5 0.0138
 0 -1 5 0.0197
 0 1 -5 0.0148
 0 4 5 0.0098

_exptl_crystal_size_max            0.226
_exptl_crystal_size_mid            0.052
_exptl_crystal_size_min            0.024
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 0.0002 5.0019 -2.0003 0.2530 0.2578 0.0179
 -4.9991 1.9970 1.9929 0.0299 0.0085 -0.9768
 4.9991 -1.9970 -1.9929 -0.0299 -0.0085 0.9768
 -0.0002 -5.0019 2.0003 -0.2530 -0.2578 -0.0179
 0.0011 -4.0026 -4.9981 0.1232 -0.4852 -0.0047
 -0.0009 -0.9997 4.9989 -0.2776 0.1428 -0.0103
 0.0009 0.9997 -4.9989 0.2776 -0.1428 0.0103
 -0.0011 4.0026 4.9981 -0.1232 0.4852 0.0047

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0443
_diffrn_reflns_av_unetI/netI       0.0324
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         4
_diffrn_reflns_limit_h_min         -4
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              9094
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.668
_diffrn_reflns_theta_max           25.668
_diffrn_reflns_theta_min           2.426
_diffrn_ambient_temperature        295.00
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.6249
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -22.00  98.00   0.80   20.00    --   13.60  77.00-120.00  150
  2  ω    -22.00  98.00   0.80   20.00    --   13.60  77.00  30.00  150
  3  ω    -50.00  70.00   0.80   20.00    --  -14.38  77.00 120.00  150
  4  ω      1.00  75.40   0.80   20.00    --   13.60-130.00 103.00   93
  5  ω     35.00 105.40   0.80   20.00    --   13.60 178.00 150.00   88
  6  ω   -107.00 -35.00   0.80   20.00    --  -14.38-178.00 120.00   90
  7  ω    -92.00  17.60   0.80   20.00    --  -14.38 -57.00  90.00  137
  8  ω    -77.00  -1.00   0.80   20.00    --  -14.38 130.00 174.00   95
  9  ω   -107.00 -35.00   0.80   20.00    --  -14.38-178.00-150.00   90
 10  ω    -19.00  91.40   0.80   20.00    --   13.60  57.00-150.00  138
 11  ω    -64.00  45.60   0.80   20.00    --   13.60 -57.00   0.00  137
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0133435000
_diffrn_orient_matrix_UB_12        0.0308425000
_diffrn_orient_matrix_UB_13        -0.0493575000
_diffrn_orient_matrix_UB_21        0.0424844000
_diffrn_orient_matrix_UB_22        0.0684452000
_diffrn_orient_matrix_UB_23        0.0422716000
_diffrn_orient_matrix_UB_31        0.1960265000
_diffrn_orient_matrix_UB_32        0.0029999000
_diffrn_orient_matrix_UB_33        -0.0014199000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1313
_reflns_number_total               1484
_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         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max           0.830
_refine_diff_density_min           -0.565
_refine_diff_density_rms           0.103
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.100
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       109
_refine_ls_number_reflns           1484
_refine_ls_number_restraints       30
_refine_ls_R_factor_all            0.0356
_refine_ls_R_factor_gt             0.0290
_refine_ls_restrained_S_all        1.111
_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/[σ²(Fo²)+(0.0301P)²+0.2626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0650
_refine_ls_wR_factor_ref           0.0677
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim N3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.006 and sigma for terminal atoms of 0.006
3.a Aromatic/amide H refined with riding coordinates:
 N8(H8), C1(H1), C2(H2), C3(H3)
;
_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
 Cd1 Cd 0.21136(8) 0.51556(3) 0.36003(3) 0.03631(14) Uani 1 1 d . . . . .
 N1 N 0.1969(10) 0.3733(4) 0.5023(3) 0.0364(8) Uani 1 1 d . U . . .
 N2 N 0.0864(11) 0.2462(4) 0.4575(4) 0.0408(9) Uani 1 1 d . U . . .
 N3 N -0.0238(16) 0.1279(5) 0.4147(5) 0.0747(15) Uani 1 1 d . U . . .
 N4 N 0.6122(10) 0.3861(4) 0.2563(4) 0.0443(10) Uani 1 1 d . . . . .
 N5 N 0.5391(10) 0.2650(5) 0.1975(4) 0.0404(9) Uani 1 1 d . . . . .
 N6 N 0.4673(15) 0.1493(5) 0.1382(5) 0.0654(13) Uani 1 1 d . . . . .
 N7 N 0.2077(10) 0.6802(4) 0.2584(4) 0.0399(9) Uani 1 1 d . . . . .
 N8 N 0.3117(13) 0.8728(5) 0.2000(5) 0.0619(13) Uani 1 1 d . . . . .
 H8 H 0.395544 0.959396 0.202133 0.074 Uiso 1 1 calc R U . . .
 C1 C 0.3808(14) 0.8141(5) 0.2894(5) 0.0485(12) Uani 1 1 d . . . . .
 H1 H 0.532669 0.861408 0.364734 0.058 Uiso 1 1 calc R U . . .
 C2 C 0.0173(14) 0.6530(6) 0.1417(5) 0.0501(13) Uani 1 1 d . . . . .
 H2 H -0.134257 0.566882 0.095170 0.060 Uiso 1 1 calc R U . . .
 C3 C 0.0871(16) 0.7731(7) 0.1054(6) 0.0647(17) Uani 1 1 d . . . . .
 H3 H -0.003230 0.784059 0.029660 0.078 Uiso 1 1 calc R 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
 Cd1 N1 2.417(4) . ?
 Cd1 N1 2.471(4) 2_566 ?
 Cd1 N1 2.419(4) 2_666 ?
 Cd1 N4 2.343(4) 1_455 ?
 Cd1 N4 2.332(4) . ?
 Cd1 N7 2.242(4) . ?
 N1 N2 1.217(5) . ?
 N2 N3 1.138(6) . ?
 N4 N5 1.192(6) . ?
 N5 N6 1.148(6) . ?
 N7 C1 1.315(6) . ?
 N7 C2 1.368(6) . ?
 N8 H8 0.8600 . ?
 N8 C1 1.322(7) . ?
 N8 C3 1.342(8) . ?
 C1 H1 0.9300 . ?
 C2 H2 0.9300 . ?
 C2 C3 1.360(8) . ?
 C3 H3 0.9300 . ?

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
 N1 Cd1 N1 95.81(14) 2_666 2_566 ?
 N1 Cd1 N1 79.11(13) . 2_566 ?
 N1 Cd1 N1 79.08(13) . 2_666 ?
 N4 Cd1 N1 90.21(14) . . ?
 N4 Cd1 N1 80.83(14) . 2_666 ?
 N4 Cd1 N1 90.00(14) 1_455 . ?
 N4 Cd1 N1 169.25(13) . 2_566 ?
 N4 Cd1 N1 79.54(14) 1_455 2_566 ?
 N4 Cd1 N1 168.80(13) 1_455 2_666 ?
 N4 Cd1 N4 101.86(16) . 1_455 ?
 N7 Cd1 N1 169.00(13) . . ?
 N7 Cd1 N1 97.00(13) . 2_666 ?
 N7 Cd1 N1 91.17(13) . 2_566 ?
 N7 Cd1 N4 99.36(14) . . ?
 N7 Cd1 N4 93.30(15) . 1_455 ?
 Cd1 N1 Cd1 100.92(13) . 2_666 ?
 Cd1 N1 Cd1 100.89(13) . 2_566 ?
 Cd1 N1 Cd1 95.81(14) 2_666 2_566 ?
 N2 N1 Cd1 113.9(3) . 2_566 ?
 N2 N1 Cd1 116.0(3) . . ?
 N2 N1 Cd1 125.1(3) . 2_666 ?
 N3 N2 N1 178.6(5) . . ?
 Cd1 N4 Cd1 101.86(16) . 1_655 ?
 N5 N4 Cd1 127.7(3) . . ?
 N5 N4 Cd1 126.2(3) . 1_655 ?
 N6 N5 N4 178.3(5) . . ?
 C1 N7 Cd1 131.0(4) . . ?
 C1 N7 C2 105.6(4) . . ?
 C2 N7 Cd1 123.3(3) . . ?
 C1 N8 H8 126.1 . . ?
 C1 N8 C3 107.8(5) . . ?
 C3 N8 H8 126.1 . . ?
 N7 C1 N8 111.4(5) . . ?
 N7 C1 H1 124.3 . . ?
 N8 C1 H1 124.3 . . ?
 N7 C2 H2 125.8 . . ?
 C3 C2 N7 108.4(5) . . ?
 C3 C2 H2 125.8 . . ?
 N8 C3 C2 106.7(5) . . ?
 N8 C3 H3 126.6 . . ?
 C2 C3 H3 126.6 . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
  _geom_hbond_publ_flag
 N8 H8 N6 0.86 2.19 2.999(7) 157.7 1_565 yes
 C3 H3 N6 0.93 2.69 3.568(7) 157.6 2_565 yes

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 N7 C1 N8 177.8(3) . . . . ?
 Cd1 N7 C2 C3 -177.3(3) . . . . ?
 N7 C2 C3 N8 -1.2(6) . . . . ?
 C1 N7 C2 C3 0.7(5) . . . . ?
 C1 N8 C3 C2 1.2(6) . . . . ?
 C2 N7 C1 N8 0.0(6) . . . . ?
 C3 N8 C1 N7 -0.8(6) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.292
_oxdiff_exptl_absorpt_empirical_full_min  0.779
