# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_cui_pytz
_database_code_depnum_ccdc_archive 'CCDC 2327601'
loop_
_audit_author_name
_audit_author_address
'Hui Yang'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_date             2024-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H6 Cu I N4'
_chemical_formula_sum            'C7 H6 Cu I N4'
_chemical_formula_weight         336.60
_chemical_absolute_configuration ?
_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 0.0033 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'

_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.0987(13)
_cell_length_b                   6.1425(3)
_cell_length_c                   7.4140(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.875(2)
_cell_angle_gamma                90
_cell_volume                     940.28(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5478
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      27.481
_cell_measurement_theta_min      2.808
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.246
_exptl_absorpt_coefficient_mu    5.561
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0753 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.8204.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6820
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.807
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2108
_reflns_number_total             2146
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 934 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0151
_refine_ls_restrained_S_all      1.069
_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)+(0.0085P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0329
_refine_ls_wR_factor_ref         0.0331
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.75198(19) 0.8568(7) 0.6593(5) 0.0336(10) Uani 1 1 d . . . . .
H1 H 0.782921 0.832309 0.584798 0.040 Uiso 1 1 calc R U . . .
C2 C 0.75494(19) 1.0514(7) 0.7556(5) 0.0302(9) Uani 1 1 d . . . . .
H2 H 0.786817 1.157734 0.746259 0.036 Uiso 1 1 calc R U . . .
C3 C 0.71026(18) 1.0870(6) 0.8657(5) 0.0262(8) Uani 1 1 d . . . . .
H3 H 0.711670 1.217111 0.935625 0.031 Uiso 1 1 calc R U . . .
C4 C 0.66348(16) 0.9305(7) 0.8726(5) 0.0216(7) Uani 1 1 d . . . . .
H4 H 0.631572 0.950367 0.944723 0.026 Uiso 1 1 calc R U . . .
C5 C 0.66553(16) 0.7445(6) 0.7695(5) 0.0190(7) Uani 1 1 d . . . . .
C6 C 0.58995(18) 0.5078(5) 0.9079(5) 0.0199(7) Uani 1 1 d . . . . .
H6 H 0.595475 0.575437 1.025285 0.024 Uiso 1 1 calc R U . . .
C7 C 0.59670(15) 0.4357(7) 0.6276(4) 0.0194(7) Uani 1 1 d . . . . .
H7 H 0.608018 0.442240 0.510153 0.023 Uiso 1 1 calc R U . . .
Cu1 Cu 0.500000 0.15566(10) 1.000000 0.02150(14) Uani 1 2 d S T P . .
Cu2 Cu 0.500000 0.07924(9) 0.500000 0.01914(13) Uani 1 2 d S T P . .
I1 I 0.56553(2) -0.08941(3) 0.27693(3) 0.02943(8) Uani 1 1 d . . . . .
N1 N 0.70811(16) 0.7022(5) 0.6656(5) 0.0273(7) Uani 1 1 d . . . . .
N2 N 0.61917(14) 0.5738(5) 0.7701(4) 0.0179(6) Uani 1 1 d . . . . .
N3 N 0.55347(14) 0.3396(5) 0.8569(4) 0.0171(6) Uani 1 1 d . . . . .
N4 N 0.55748(14) 0.2933(5) 0.6754(4) 0.0182(6) 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
C1 H1 0.9500 . ?
C1 C2 1.387(6) . ?
C1 N1 1.334(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C5 N1 1.324(5) . ?
C5 N2 1.434(4) . ?
C6 H6 0.9500 . ?
C6 N2 1.359(4) . ?
C6 N3 1.297(4) . ?
C7 H7 0.9500 . ?
C7 N2 1.362(4) . ?
C7 N4 1.302(5) . ?
Cu1 I1 2.6879(4) 1_556 ?
Cu1 I1 2.6879(4) 2_656 ?
Cu1 N3 2.042(3) . ?
Cu1 N3 2.041(3) 2_657 ?
Cu2 I1 2.5809(3) . ?
Cu2 I1 2.5809(3) 2_656 ?
Cu2 N4 2.059(3) 2_656 ?
Cu2 N4 2.059(3) . ?
N3 N4 1.394(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
C2 C1 H1 118.2 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 121.6 . . ?
C5 C4 C3 116.7(3) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 N2 120.3(3) . . ?
N1 C5 C4 125.9(3) . . ?
N1 C5 N2 113.7(3) . . ?
N2 C6 H6 124.7 . . ?
N3 C6 H6 124.7 . . ?
N3 C6 N2 110.6(3) . . ?
N2 C7 H7 124.9 . . ?
N4 C7 H7 124.9 . . ?
N4 C7 N2 110.3(3) . . ?
I1 Cu1 I1 111.88(2) 2_656 1_556 ?
N3 Cu1 I1 99.51(8) 2_657 1_556 ?
N3 Cu1 I1 117.04(8) 2_657 2_656 ?
N3 Cu1 I1 99.51(8) . 2_656 ?
N3 Cu1 I1 117.04(8) . 1_556 ?
N3 Cu1 N3 112.81(16) 2_657 . ?
I1 Cu2 I1 132.67(3) 2_656 . ?
N4 Cu2 I1 100.09(8) 2_656 . ?
N4 Cu2 I1 109.72(8) 2_656 2_656 ?
N4 Cu2 I1 109.72(8) . . ?
N4 Cu2 I1 100.09(8) . 2_656 ?
N4 Cu2 N4 100.66(16) . 2_656 ?
Cu2 I1 Cu1 90.315(11) . 1_554 ?
C5 N1 C1 116.1(3) . . ?
C6 N2 C5 129.4(3) . . ?
C6 N2 C7 104.9(3) . . ?
C7 N2 C5 125.6(3) . . ?
C6 N3 Cu1 130.3(2) . . ?
C6 N3 N4 107.1(3) . . ?
N4 N3 Cu1 122.6(2) . . ?
C7 N4 Cu2 125.6(2) . . ?
C7 N4 N3 107.1(3) . . ?
N3 N4 Cu2 126.5(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
C1 C2 C3 C4 -1.5(6) . . . . ?
C2 C1 N1 C5 0.8(6) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 N2 179.5(3) . . . . ?
C4 C5 N1 C1 -1.2(6) . . . . ?
C4 C5 N2 C6 -32.9(5) . . . . ?
C4 C5 N2 C7 149.7(4) . . . . ?
C6 N3 N4 C7 0.5(3) . . . . ?
C6 N3 N4 Cu2 -169.2(2) . . . . ?
Cu1 N3 N4 C7 -177.9(2) . . . . ?
Cu1 N3 N4 Cu2 12.4(4) . . . . ?
N1 C1 C2 C3 0.5(6) . . . . ?
N1 C5 N2 C6 146.6(4) . . . . ?
N1 C5 N2 C7 -30.9(5) . . . . ?
N2 C5 N1 C1 179.5(3) . . . . ?
N2 C6 N3 Cu1 177.1(2) . . . . ?
N2 C6 N3 N4 -1.1(4) . . . . ?
N2 C7 N4 Cu2 170.1(2) . . . . ?
N2 C7 N4 N3 0.3(4) . . . . ?
N3 C6 N2 C5 -176.5(3) . . . . ?
N3 C6 N2 C7 1.3(4) . . . . ?
N4 C7 N2 C5 177.0(3) . . . . ?
N4 C7 N2 C6 -1.0(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
