# Supplementary Information (SI) for Dalton Transactions.
# 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_4icucl_autored
_database_code_depnum_ccdc_archive 'CCDC 2534082'
loop_
_audit_author_name
_audit_author_address
'Houcine Naili'
;Faculty of Sciences of Sfax, Tunisia
Tunisia
;
_audit_update_record             
;
2026-03-01 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;
_audit_creation_date             2025-01-25
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 Cl2 Cu I2 N4'
_chemical_formula_sum            'C6 H6 Cl2 Cu I2 N4'
_chemical_formula_weight         522.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 H6 Cl2 Cu1 I2 N4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.01140(10)
_cell_length_b                   15.0996(6)
_cell_length_c                   10.0000(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.599(3)
_cell_angle_gamma                90
_cell_volume                     604.51(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7693
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.0050
_cell_measurement_theta_min      3.3690
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.272
_exptl_absorpt_coefficient_mu    7.327
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             478
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 2 0.0372
0 -1 -2 0.0761
2 0 1 0.1054
-2 1 1 0.0960
0 20 -5 0.0180
0 -20 5 0.0249
0 -19 -7 0.0495
0 -14 11 0.0240

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
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
0.0005 1.0064 2.0007 0.0325 0.1445 -0.0222
-0.0005 -1.0064 -2.0007 -0.0325 -0.1445 0.0222
2.0009 -0.0022 0.9968 0.0175 0.1397 0.3376
-2.0005 1.0086 1.0039 0.0150 0.0048 -0.3599
0.1921 20.1040 -4.6148 0.9727 -0.2321 -0.0091
0.0007 -20.1503 4.5204 -0.9717 0.2320 0.0435
0.1417 -18.5385 -6.9334 -0.8124 -0.5593 0.1649
0.1613 -13.9936 10.5648 -0.7263 0.6873 -0.0092

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1615
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.454
_diffrn_reflns_theta_min         3.384
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -40.00   0.50    0.55    --    6.58 -19.00-180.00   62
  2  ω    -71.00 -40.00   0.50    0.55    --    6.58 -19.00 -90.00   62
  3  ω    -71.00 -40.00   0.50    0.55    --    6.58 -19.00 -60.00   62
  4  ω    -71.00 -40.00   0.50    0.55    --    6.58 -19.00   0.00   62
  5  ω    -71.00 -40.00   0.50    0.55    --    6.58 -19.00  60.00   62
  6  ω    -71.00 -40.00   0.50    0.55    --    6.58 -19.00  90.00   62
  7  ω    -71.00 -40.00   0.50    0.55    --    6.58 -19.00 150.00   62
  8  ω    -83.00 -40.00   0.50    0.55    --   -5.49 -19.00  30.00   86
  9  ω    -59.00   6.00   0.50    0.55    --   -5.49 -57.00 150.00  130
 10  ω    -16.00  38.00   0.50    0.55    --   -5.49  57.00   0.00  108
 11  ω    -59.00  -4.00   0.50    0.55    --   -5.49 -57.00-150.00  110
 12  ω    -83.00 -40.00   0.50    0.55    --   -5.49 -19.00 -90.00   86
 13  ω    -59.00   6.00   0.50    0.55    --   -5.49 -57.00 -30.00  130
 14  ω     -7.00  40.00   0.50    0.55    --    6.58 -99.00  30.00   94
 15  ω     -7.00  40.00   0.50    0.55    --    6.58 -99.00  90.00   94
 16  ω      8.00  54.00   0.50    0.55    --    6.58-123.00 -34.00   92
 17  ω     -7.00  40.00   0.50    0.55    --    6.58 -99.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0124057000
_diffrn_orient_matrix_UB_12      0.0466101000
_diffrn_orient_matrix_UB_13      -0.0071994000
_diffrn_orient_matrix_UB_21      0.0349031000
_diffrn_orient_matrix_UB_22      0.0042154000
_diffrn_orient_matrix_UB_23      0.0701076000
_diffrn_orient_matrix_UB_31      0.1732465000
_diffrn_orient_matrix_UB_32      -0.0041852000
_diffrn_orient_matrix_UB_33      -0.0090555000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1446
_reflns_number_total             1615
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.074
_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)+(0.0188P)²+2.5273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0591
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8252(17)
 0.1748(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), 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
I1 I 0.79303(7) 0.35722(2) 1.06816(2) 0.01381(9) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.500000 0.500000 0.01159(16) Uani 1 2 d S . P . .
Cl1 Cl 0.0986(3) 0.40382(6) 0.40212(9) 0.0133(2) Uani 1 1 d . . . . .
N1 N 0.5184(9) 0.4270(2) 0.6659(3) 0.0127(7) Uani 1 1 d . . . . .
N2 N 0.3606(9) 0.3478(2) 0.6742(3) 0.0140(7) Uani 1 1 d . . . . .
H2 H 0.238432 0.323539 0.607819 0.017 Uiso 1 1 calc R U . . .
C2 C 0.6141(10) 0.3687(3) 0.8706(4) 0.0126(8) Uani 1 1 d . . . . .
C1 C 0.6758(11) 0.4399(3) 0.7855(4) 0.0138(8) Uani 1 1 d . . . . .
H1 H 0.810020 0.489985 0.809594 0.017 Uiso 1 1 calc R U . . .
C3 C 0.4130(11) 0.3114(3) 0.7951(4) 0.0147(8) Uani 1 1 d . . . . .
H3 H 0.327808 0.256290 0.823634 0.018 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.01259(15) 0.01721(14) 0.01142(13) 0.00268(10) -0.00086(9) -0.00122(10)
Cu1 0.0149(4) 0.0096(3) 0.0100(3) 0.0010(2) -0.0017(3) -0.0024(3)
Cl1 0.0154(5) 0.0117(4) 0.0127(4) 0.0003(3) -0.0017(4) -0.0012(4)
N1 0.0139(18) 0.0116(16) 0.0124(16) 0.0006(13) -0.0002(13) 0.0001(13)
N2 0.0194(19) 0.0096(16) 0.0127(16) 0.0003(13) -0.0005(14) -0.0047(14)
C2 0.011(2) 0.015(2) 0.0123(18) 0.0020(15) 0.0005(15) -0.0011(15)
C1 0.015(2) 0.0108(19) 0.0159(19) 0.0001(15) 0.0001(16) -0.0035(16)
C3 0.016(2) 0.014(2) 0.0149(19) 0.0027(15) 0.0029(16) -0.0015(16)

_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
I1 C2 2.066(4) . ?
Cu1 Cl1 2.3371(10) . ?
Cu1 Cl1 2.3371(10) 3_666 ?
Cu1 N1 1.989(3) . ?
Cu1 N1 1.989(3) 3_666 ?
N1 N2 1.358(5) . ?
N1 C1 1.331(5) . ?
N2 H2 0.8800 . ?
N2 C3 1.333(5) . ?
C2 C1 1.404(5) . ?
C2 C3 1.376(6) . ?
C1 H1 0.9500 . ?
C3 H3 0.9500 . ?

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
Cl1 Cu1 Cl1 180.0 3_666 . ?
N1 Cu1 Cl1 90.37(10) . 3_666 ?
N1 Cu1 Cl1 90.37(10) 3_666 . ?
N1 Cu1 Cl1 89.63(10) 3_666 3_666 ?
N1 Cu1 Cl1 89.63(10) . . ?
N1 Cu1 N1 180.0 . 3_666 ?
N2 N1 Cu1 123.1(3) . . ?
C1 N1 Cu1 131.2(3) . . ?
C1 N1 N2 105.7(3) . . ?
N1 N2 H2 124.1 . . ?
C3 N2 N1 111.8(3) . . ?
C3 N2 H2 124.1 . . ?
C1 C2 I1 125.5(3) . . ?
C3 C2 I1 129.0(3) . . ?
C3 C2 C1 105.6(4) . . ?
N1 C1 C2 109.9(4) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 H1 125.0 . . ?
N2 C3 C2 107.0(4) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?

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
I1 C2 C1 N1 -178.9(3) . . . . ?
I1 C2 C3 N2 179.1(3) . . . . ?
Cu1 N1 N2 C3 179.4(3) . . . . ?
Cu1 N1 C1 C2 -179.6(3) . . . . ?
N1 N2 C3 C2 0.1(5) . . . . ?
N2 N1 C1 C2 -0.6(5) . . . . ?
C1 N1 N2 C3 0.3(5) . . . . ?
C1 C2 C3 N2 -0.4(5) . . . . ?
C3 C2 C1 N1 0.6(5) . . . . ?

_shelx_res_file                  
;
TITL 4icucl_autored_a.res in P2(1)/c
    4icucl_autored.res
    created by SHELXL-2018/3 at 11:50:42 on 25-Jan-2025
REM Old TITL 4icucl_autored_a.res in P2(1)
REM SHELXT solution in P2(1)/c: R1 0.134, Rweak 0.021, Alpha 0.028
REM <I/s> 3.928 for 54 systematic absences, Orientation as input
REM Formula found by SHELXT: C10 Cl2 Cu3
CELL 0.71073 4.0114 15.0996 10 90 93.599 90
ZERR 2 0.0001 0.0006 0.0003 0 0.003 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N Cl Cu I
UNIT 12 12 8 4 2 4

L.S. 10
PLAN  8
SIZE 0.05 0.11 0.24
TEMP -173
CONF
BOND
list 4
fmap 2 53
MORE -1
BOND $H
ACTA
OMIT 0 4 2
REM <olex2.extras>
REM <HklSrc "%.\\4ICuCl_autored.olex2_hklf5.hkl">
REM </olex2.extras>

WGHT    0.018800    2.527300
BASF   0.17480
FVAR       1.07717
I1    6    0.793027    0.357218    1.068157    11.00000    0.01259    0.01721 =
         0.01142    0.00268   -0.00086   -0.00122
CU1   5    0.500000    0.500000    0.500000    10.50000    0.01491    0.00959 =
         0.00996    0.00104   -0.00169   -0.00239
CL1   4    0.098574    0.403825    0.402119    11.00000    0.01538    0.01168 =
         0.01266    0.00032   -0.00166   -0.00118
N1    3    0.518418    0.427007    0.665865    11.00000    0.01395    0.01155 =
         0.01244    0.00055   -0.00019    0.00005
N2    3    0.360579    0.347837    0.674193    11.00000    0.01945    0.00965 =
         0.01271    0.00034   -0.00049   -0.00472
AFIX  43
H2    2    0.238432    0.323539    0.607819    11.00000   -1.20000
AFIX   0
C2    1    0.614100    0.368676    0.870629    11.00000    0.01060    0.01479 =
         0.01229    0.00198    0.00048   -0.00110
C1    1    0.675831    0.439949    0.785460    11.00000    0.01467    0.01077 =
         0.01585    0.00012    0.00015   -0.00346
AFIX  43
H1    2    0.810020    0.489985    0.809594    11.00000   -1.20000
AFIX   0
C3    1    0.413036    0.311373    0.795071    11.00000    0.01565    0.01378 =
         0.01489    0.00267    0.00291   -0.00148
AFIX  43
H3    2    0.327808    0.256290    0.823634    11.00000   -1.20000
AFIX   0
HKLF 5




REM  4icucl_autored_a.res in P2(1)/c
REM wR2 = 0.0591, GooF = S = 1.074, Restrained GooF = 1.074 for all data
REM R1 = 0.0295 for 1446 Fo > 4sig(Fo) and 0.0352 for all 1615 data
REM 71 parameters refined using 0 restraints

END

WGHT      0.0187      2.5329

REM Highest difference peak  0.975,  deepest hole -0.853,  1-sigma level  0.199
Q1    1   0.7922  0.3606  0.9676  11.00000  0.05    0.88
Q2    1   0.8829  0.4024  0.8513  11.00000  0.05    0.86
Q3    1   0.4850  0.3588  1.0475  11.00000  0.05    0.81
Q4    1   1.0784  0.4413  0.8231  11.00000  0.05    0.80
Q5    1   0.5993  0.3406  0.8021  11.00000  0.05    0.80
Q6    1   0.5359  0.4730  0.6930  11.00000  0.05    0.80
Q7    1   0.8743  0.4807  0.7977  11.00000  0.05    0.75
Q8    1   1.1414  0.3556  1.0590  11.00000  0.05    0.74
;
_shelx_res_checksum              33273
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id 4ICuCl
_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 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.723
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8252(17)
2 0.1748(17)

