# Supplementary Information (SI) for Materials Advances.
# 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_JLSFAXA25P_CdI4_0m
_database_code_depnum_ccdc_archive 'CCDC 2284327'
loop_
_audit_author_name
_audit_author_address
'Jerome Lhoste'
;IMMM
France
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H18 Cd I4 N4'
_chemical_formula_weight         838.30

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.541(2)
_cell_length_b                   9.446(2)
_cell_length_c                   15.217(4)
_cell_angle_alpha                83.619(12)
_cell_angle_beta                 89.011(13)
_cell_angle_gamma                66.923(11)
_cell_volume                     1122.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1360
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.5

_exptl_crystal_description       platelets
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.481
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.475
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_exptl_special_details           
;
 ? 
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            31347
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.580
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5127
_reflns_number_gt                4252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+1.5815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5127
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.56323(4) 0.44504(4) 0.72944(2) 0.05168(9) Uani 1 1 d . . . . .
I1 I 0.88867(4) 0.36650(4) 0.66998(2) 0.06190(9) Uani 1 1 d . . . . .
I2 I 0.52878(4) 0.21346(4) 0.84995(2) 0.06585(10) Uani 1 1 d . . . . .
I3 I 0.30840(4) 0.51654(3) 0.60267(2) 0.05904(9) Uani 1 1 d . . . . .
I4 I 0.49575(4) 0.71291(4) 0.81332(3) 0.07014(11) Uani 1 1 d . . . . .
N1 N 0.8764(5) 0.7024(5) 0.9088(3) 0.0657(11) Uani 1 1 d . . . . .
H1 H 0.801288 0.699856 0.872863 0.079 Uiso 1 1 calc R U . . .
C1 C 0.8792(11) 0.9219(8) 1.0992(5) 0.114(3) Uani 1 1 d . . . . .
H1A H 0.865902 0.867885 1.154243 0.170 Uiso 1 1 calc R U . . .
H1B H 0.772449 1.004326 1.080594 0.170 Uiso 1 1 calc R U . . .
H1C H 0.963063 0.963997 1.106844 0.170 Uiso 1 1 calc R U . . .
C2 C 0.8237(7) 0.8036(6) 0.9712(4) 0.0703(14) Uani 1 1 d . . . . .
H7 H 0.709135 0.868076 0.973177 0.084 Uiso 1 1 calc R U . . .
C3 C 0.9361(8) 0.8109(6) 1.0300(3) 0.0671(13) Uani 1 1 d . . . . .
C4 C 1.1065(7) 0.7103(7) 1.0229(4) 0.0715(14) Uani 1 1 d . . . . .
H3 H 1.187845 0.711651 1.062228 0.086 Uiso 1 1 calc R U . . .
C5 C 1.1554(6) 0.6121(6) 0.9611(4) 0.0660(13) Uani 1 1 d . . . . .
H4 H 1.269318 0.546303 0.958432 0.079 Uiso 1 1 calc R U . . .
C6 C 1.0374(6) 0.6080(6) 0.9009(3) 0.0597(11) Uani 1 1 d . . . . .
N2 N 1.0789(7) 0.5123(6) 0.8375(3) 0.0885(15) Uani 1 1 d . . . . .
H2A H 1.001102 0.512443 0.802312 0.106 Uiso 1 1 calc R U . . .
H2B H 1.183142 0.450891 0.832162 0.106 Uiso 1 1 calc R U . . .
C7 C 0.0932(10) 0.0824(8) 0.3210(4) 0.101(2) Uani 1 1 d . . . . .
H12 H 0.027885 0.188108 0.298328 0.151 Uiso 1 1 calc R U . . .
H13 H 0.020086 0.026538 0.327328 0.151 Uiso 1 1 calc R U . . .
H8 H 0.181605 0.035749 0.280852 0.151 Uiso 1 1 calc R U . . .
N3 N 0.2525(5) 0.1994(4) 0.5157(3) 0.0692(11) Uani 1 1 d . . . . .
H3A H 0.259682 0.282614 0.529400 0.083 Uiso 1 1 calc R U . . .
C8 C 0.1839(7) 0.2045(5) 0.4361(4) 0.0688(14) Uani 1 1 d . . . . .
H11 H 0.144513 0.296929 0.398752 0.083 Uiso 1 1 calc R U . . .
C9 C 0.1708(7) 0.0772(5) 0.4090(3) 0.0663(13) Uani 1 1 d . . . . .
C10 C 0.2325(7) -0.0567(5) 0.4686(4) 0.0707(14) Uani 1 1 d . . . . .
H14 H 0.226783 -0.146623 0.452385 0.085 Uiso 1 1 calc R U . . .
C11 C 0.2999(7) -0.0615(5) 0.5484(4) 0.0695(14) Uani 1 1 d . . . . .
H15 H 0.339715 -0.153336 0.586316 0.083 Uiso 1 1 calc R U . . .
C12 C 0.3101(6) 0.0741(5) 0.5748(4) 0.0611(12) Uani 1 1 d . . . . .
N4 N 0.3760(6) 0.0799(6) 0.6522(3) 0.0862(14) Uani 1 1 d . . . . .
H10 H 0.381526 0.164671 0.664228 0.103 Uiso 1 1 calc R U . . .
H9 H 0.413143 -0.001195 0.690253 0.103 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 I1 2.7460(8) . ?
Cd1 I3 2.7600(8) . ?
Cd1 I2 2.7981(7) . ?
Cd1 I4 2.8131(8) . ?
N1 C6 1.326(6) . ?
N1 C2 1.366(7) . ?
N1 H1 0.8600 . ?
C1 C3 1.508(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.350(8) . ?
C2 H7 0.9300 . ?
C3 C4 1.402(8) . ?
C4 C5 1.340(7) . ?
C4 H3 0.9300 . ?
C5 C6 1.388(7) . ?
C5 H4 0.9300 . ?
C6 N2 1.343(7) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C7 C9 1.492(8) . ?
C7 H12 0.9600 . ?
C7 H13 0.9600 . ?
C7 H8 0.9600 . ?
N3 C12 1.332(6) . ?
N3 C8 1.342(7) . ?
N3 H3A 0.8600 . ?
C8 C9 1.358(7) . ?
C8 H11 0.9300 . ?
C9 C10 1.392(7) . ?
C10 C11 1.341(7) . ?
C10 H14 0.9300 . ?
C11 C12 1.419(6) . ?
C11 H15 0.9300 . ?
C12 N4 1.331(7) . ?
N4 H10 0.8600 . ?
N4 H9 0.8600 . ?

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
I1 Cd1 I3 116.69(3) . . ?
I1 Cd1 I2 112.90(2) . . ?
I3 Cd1 I2 105.30(2) . . ?
I1 Cd1 I4 105.000(18) . . ?
I3 Cd1 I4 107.12(2) . . ?
I2 Cd1 I4 109.61(3) . . ?
C6 N1 C2 123.4(4) . . ?
C6 N1 H1 118.3 . . ?
C2 N1 H1 118.3 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 120.7(5) . . ?
C3 C2 H7 119.7 . . ?
N1 C2 H7 119.7 . . ?
C2 C3 C4 116.4(5) . . ?
C2 C3 C1 121.1(6) . . ?
C4 C3 C1 122.5(6) . . ?
C5 C4 C3 121.9(5) . . ?
C5 C4 H3 119.1 . . ?
C3 C4 H3 119.1 . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 H4 119.7 . . ?
C6 C5 H4 119.7 . . ?
N1 C6 N2 119.7(5) . . ?
N1 C6 C5 117.1(5) . . ?
N2 C6 C5 123.2(5) . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C9 C7 H12 109.5 . . ?
C9 C7 H13 109.5 . . ?
H12 C7 H13 109.5 . . ?
C9 C7 H8 109.5 . . ?
H12 C7 H8 109.5 . . ?
H13 C7 H8 109.5 . . ?
C12 N3 C8 124.3(4) . . ?
C12 N3 H3A 117.9 . . ?
C8 N3 H3A 117.9 . . ?
N3 C8 C9 121.3(5) . . ?
N3 C8 H11 119.3 . . ?
C9 C8 H11 119.3 . . ?
C8 C9 C10 115.9(5) . . ?
C8 C9 C7 121.6(5) . . ?
C10 C9 C7 122.5(5) . . ?
C11 C10 C9 122.8(5) . . ?
C11 C10 H14 118.6 . . ?
C9 C10 H14 118.6 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H15 120.2 . . ?
C12 C11 H15 120.2 . . ?
N4 C12 N3 120.2(5) . . ?
N4 C12 C11 123.9(5) . . ?
N3 C12 C11 116.0(5) . . ?
C12 N4 H10 120.0 . . ?
C12 N4 H9 120.0 . . ?
H10 N4 H9 120.0 . . ?

_refine_diff_density_max         0.811
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.107

