# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_hn6
_database_code_depnum_ccdc_archive 'CCDC 2422371'
loop_
_audit_author_name
_audit_author_address
'Houcine Naili'
;Faculty of Sciences of Sfax, Tunisia
Tunisia
;
_audit_update_record             
;
2025-02-08 deposited with the CCDC.	2025-09-09 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         'C2 H2 Cu I N'
_chemical_formula_sum            'C2 H2 Cu I N'
_chemical_formula_weight         230.49

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'
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'
N N 0.0061 0.0033 '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                   4.1476(3)
_cell_length_b                   7.0776(7)
_cell_length_c                   8.0489(6)
_cell_angle_alpha                109.478(8)
_cell_angle_beta                 101.221(6)
_cell_angle_gamma                97.174(7)
_cell_volume                     213.85(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2860
_cell_measurement_theta_min      2.7680
_cell_measurement_theta_max      30.2030

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.580
_exptl_crystal_F_000             206
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    12.115
_shelx_estimated_absorpt_T_min   0.219
_shelx_estimated_absorpt_T_max   0.530
_exptl_absorpt_correction_T_min  0.14849
_exptl_absorpt_correction_T_max  0.17525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            3422
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.774
_diffrn_reflns_theta_max         30.450
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1184
_reflns_number_gt                1157
_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       
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'CrystaMaker X (CrystalMaker Software ltd., 2021)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0185P)²] 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         1184
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0396
_refine_ls_wR_factor_gt          0.0393
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_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
I1 I 0.22783(3) 0.16285(2) 0.33969(2) 0.01483(6) Uani 1 1 d . . . . .
Cu1 Cu 0.30608(8) 0.05164(5) 0.62353(5) 0.01603(8) Uani 1 1 d . . . . .
N1 N 0.4303(5) 0.3198(3) 0.8457(3) 0.0149(4) Uani 1 1 d . . . . .
C1 C 0.3085(6) 0.4853(4) 0.8409(4) 0.0179(5) Uani 1 1 d . . . . .
H1 H 0.171432 0.480163 0.729528 0.022 Uiso 1 1 calc R U . . .
C2 C 0.6237(6) 0.3362(4) 1.0065(4) 0.0178(5) Uani 1 1 d . . . . .
H2 H 0.716132 0.222842 1.016014 0.021 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
I1 Cu1 2.6303(4) . yes
I1 Cu1 2.6342(4) 2_656 ?
I1 Cu1 2.6479(4) 2_556 ?
Cu1 N1 2.049(2) . yes
Cu1 Cu1 2.7454(7) 2_556 ?
Cu1 Cu1 2.7650(7) 2_656 ?
N1 C1 1.342(3) . yes
N1 C2 1.343(3) . yes
C1 C2 1.388(4) 2_667 ?
C1 H1 0.9500 . ?
C2 H2 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
Cu1 I1 Cu1 63.366(13) . 2_656 ?
Cu1 I1 Cu1 62.683(14) . 2_556 ?
Cu1 I1 Cu1 103.483(14) 2_656 2_556 ?
N1 Cu1 I1 105.22(6) . . ?
N1 Cu1 I1 108.36(6) . 2_656 ?
I1 Cu1 I1 116.634(13) . 2_656 ?
N1 Cu1 I1 105.07(6) . 2_556 ?
I1 Cu1 I1 117.318(14) . 2_556 ?
I1 Cu1 I1 103.482(14) 2_656 2_556 ?
N1 Cu1 Cu1 120.15(6) . 2_556 ?
I1 Cu1 Cu1 58.971(13) . 2_556 ?
I1 Cu1 Cu1 130.87(2) 2_656 2_556 ?
I1 Cu1 Cu1 58.346(13) 2_556 2_556 ?
N1 Cu1 Cu1 123.35(6) . 2_656 ?
I1 Cu1 Cu1 58.385(13) . 2_656 ?
I1 Cu1 Cu1 58.249(13) 2_656 2_656 ?
I1 Cu1 Cu1 131.20(2) 2_556 2_656 ?
Cu1 Cu1 Cu1 97.65(2) 2_556 2_656 ?
C1 N1 C2 116.4(2) . . ?
C1 N1 Cu1 121.67(18) . . ?
C2 N1 Cu1 121.87(18) . . ?
N1 C1 C2 122.1(2) . 2_667 ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 2_667 . ?
N1 C2 C1 121.6(2) . 2_667 ?
N1 C2 H2 119.2 . . ?
C1 C2 H2 119.2 2_667 . ?

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
C2 N1 C1 C2 -0.3(4) . . . 2_667 ?
Cu1 N1 C1 C2 176.38(19) . . . 2_667 ?
C1 N1 C2 C1 0.3(4) . . . 2_667 ?
Cu1 N1 C2 C1 -176.37(19) . . . 2_667 ?

_refine_diff_density_max         0.863
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.164



