# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_Ag3ZnImfinal
_database_code_depnum_ccdc_archive 'CCDC 2285708'
loop_
_audit_author_name
_audit_author_address
'Mattia Lopresti'
;University of Eastern Piedmont
Italy
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_Ag3ZnImfinal        
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure was solved by powder data
;
_vrf_GEOM001_Ag3ZnImfinal        
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM002_Ag3ZnImfinal        
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM003_Ag3ZnImfinal        
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM006_Ag3ZnImfinal        
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM007_Ag3ZnImfinal        
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM008_Ag3ZnImfinal        
;
PROBLEM: _geom_angle is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_PLAT029_Ag3ZnImfinal        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?
RESPONSE: Solved by powder diffraction data
;
_vrf_PLAT881_Ag3ZnImfinal        
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: Solved by powder diffraction data
;
_vrf_PLAT201_Ag3ZnImfinal        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          7 Report
RESPONSE: Solved by powder diffraction data
;
# Added during the CSD deposition process: Wednesday 09 August 2023 11:35 AM
# end Validation Reply Form

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
_chemical_absolute_configuration ?
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -y,x,-z
4 1/2-y,1/2-x,1/2+z
5 y,-x,-z
6 1/2+y,1/2+x,1/2+z
7 -x,-y,z
8 1/2+x,1/2-y,1/2-z
_cell_length_a                   11.3668(3)
_cell_length_b                   11.3668(3)
_cell_length_c                   6.27238(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     810.42(4)
_exptl_crystal_recrystallization_method 'Precipitation of synthesis product'
_chemical_melting_point          ?
_chemical_formula_weight         549.43
_exptl_crystal_description       'irregular powder'
_exptl_crystal_colour            white
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         101.325
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54175
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Advance'
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_thermal_displace_type
N2 N -0.037 0.6766 0.1649 0.0127 Uiso
N3 N 0.0078 0.8497 0.3201 0.0127 Uiso
C4 C -0.0942 0.8653 0.2007 0.0127 Uiso
C3 C 0.043 0.7331 0.2979 0.0127 Uiso
C1 C -0.1219 0.7584 0.1047 0.0127 Uiso
H2 H -0.1436 0.9469 0.185 0.0127 Uiso
H3 H 0.1199 0.6929 0.3718 0.0127 Uiso
Ag1 Ag 0 0.5 0.1687 0.0127 Uiso
Zn1 Zn 0 1 0.5 0.0127 Uiso
H57 H -0.196811 0.741686 0.000774036 . .
_chemical_name_systematic        ?
_chemical_name_common            Zinc-Silver(Imidazol)
_chemical_formula_moiety         'C12 H12 Ag2 N8 Zn'
_chemical_formula_sum            'C12 H12 Ag2 N8 Zn'
_chemical_compound_source        ?
_cell_measurement_reflns_used    85
_cell_measurement_theta_min      0.5
_cell_measurement_theta_max      60
_cell_measurement_temperature    298
_cell_formula_units_Z            2
_diffrn_reflns_number            63
####################################################################### 
# 
# 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_AgCoImfinal
_database_code_depnum_ccdc_archive 'CCDC 2285710'
loop_
_audit_author_name
_audit_author_address
'Mattia Lopresti'
;University of Eastern Piedmont
Italy
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_AgCoImfinal         
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM001_AgCoImfinal         
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM002_AgCoImfinal         
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM003_AgCoImfinal         
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM006_AgCoImfinal         
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM007_AgCoImfinal         
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM008_AgCoImfinal         
;
PROBLEM: _geom_angle is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_PLAT029_AgCoImfinal         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?
RESPONSE: Solved by powder diffraction data
;
_vrf_PLAT880_AgCoImfinal         
;
PROBLEM: No datum for _diffrn_reflns_number supplied ....     Please Do !
RESPONSE: Solved by powder diffraction data
;
_vrf_PLAT881_AgCoImfinal         
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: Solved by powder diffraction data
;
_vrf_PLAT201_AgCoImfinal         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          7 Report
RESPONSE: Solved by powder diffraction data
;
# Added during the CSD deposition process: Wednesday 09 August 2023 11:38 AM
# end Validation Reply Form

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
_chemical_absolute_configuration ?
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -y,x,-z
4 1/2-y,1/2-x,1/2+z
5 y,-x,-z
6 1/2+y,1/2+x,1/2+z
7 -x,-y,z
8 1/2+x,1/2-y,1/2-z
_cell_length_a                   11.3300(4)
_cell_length_b                   11.3300(4)
_cell_length_c                   6.2085(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     796.99(6)
_exptl_crystal_recrystallization_method 'Precipitation of synthesis product'
_chemical_melting_point          ?
_chemical_formula_weight         542.97
_exptl_crystal_description       'irregular powder'
_exptl_crystal_colour            purple
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         101.325
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54175
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Advance'
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_thermal_displace_type
N2 N -0.037 0.6766 0.1649 0.0127 Uiso
N3 N 0.0078 0.8497 0.3201 0.0127 Uiso
C4 C -0.0942 0.8653 0.2007 0.0127 Uiso
C3 C 0.043 0.7331 0.2979 0.0127 Uiso
C1 C -0.1219 0.7584 0.1047 0.0127 Uiso
H2 H -0.1436 0.9469 0.185 0.0127 Uiso
H3 H 0.1199 0.6929 0.3718 0.0127 Uiso
Ag1 Ag 0 0.5 0.1687 0.0127 Uiso
Co1 Co 0 1 0.5 0.0127 Uiso
H57 H -0.196811 0.741686 0.000774036 . .
_chemical_name_systematic        Cobalt-Silver(Imidazol)
_chemical_name_common            Cobalt-Silver(Imidazol)
_chemical_formula_moiety         'C12 H12 Ag2 Co N8'
_chemical_formula_sum            'C12 H12 Ag2 Co N8'
_chemical_compound_source        ?
_cell_measurement_reflns_used    46
_cell_measurement_theta_min      1
_cell_measurement_theta_max      120
_cell_measurement_temperature    298
_cell_formula_units_Z            2
####################################################################### 
# 
# 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_LK08final
_database_code_depnum_ccdc_archive 'CCDC 2285711'
loop_
_audit_author_name
_audit_author_address
'Mattia Lopresti'
;University of Eastern Piedmont
Italy
;
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_LK08final           
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM001_LK08final           
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM002_LK08final           
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM003_LK08final           
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM006_LK08final           
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM007_LK08final           
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_GEOM008_LK08final           
;
PROBLEM: _geom_angle is missing
RESPONSE: Solved by powder diffraction data
;
_vrf_PLAT029_LK08final           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?
RESPONSE: Solved by powder diffraction data
;
_vrf_PLAT201_LK08final           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         22 Report
RESPONSE: Solved by powder diffraction data
;
_vrf_PLAT880_LK08final           
;
PROBLEM: No datum for _diffrn_reflns_number supplied ....     Please Do !
RESPONSE: Solved by powder diffraction data
;
_vrf_PLAT881_LK08final           
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: Solved by powder diffraction data
;
# Added during the CSD deposition process: Wednesday 09 August 2023 11:41 AM
# end Validation Reply Form

_chemical_name_mineral           ??
_cell_length_a                   23.5344(1)
_cell_length_b                   23.5344(1)
_cell_length_c                   12.4751(6)
_cell_angle_alpha                90.000(8)
_cell_angle_beta                 90.000(8)
_cell_angle_gamma                90.000(8)
_cell_volume                     6909.6(3)
_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'
_chemical_absolute_configuration ?
_chemical_formula_weight         398.20
_cell_measurement_temperature    298


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y+1/2, z '
'-y, x+1/2, z+1/4 '
'-y+1/2, -x, z+1/4 '
'y, x+1/2, z-1/4 '
'y+1/2, -x, z-1/4 '
'x, -y, z+1/2 '
'-x+1/2, -y+1/2, z+1/2 '
'x+1/2, y+1/2, z+1/2 '
'-x, y, z+1/2 '
'-y+1/2, x, z-1/4 '
'-y, -x+1/2, z-1/4 '
'y+1/2, x, z+1/4 '
'y, -x+1/2, z+1/4 '
'x+1/2, -y+1/2, z '
'-x, -y, z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zn1 Zn 16 0.096287 0.148127 0.940014 0.9333 1
Zn2 Zn 16 0.100905 0.350208 0.645011 0.9333 1
N11 N 16 0.01376 0.15092 0.9721 1 1
N12 N 16 0.13818 0.15294 1.0779 1 1
N13 N 16 0.11712 0.0732 0.874 1 1
N14 N 16 0.12215 0.20694 0.83733 1 1
N21 N 16 0.01833 0.35881 0.614 1 1
N22 N 16 0.12345 0.28216 0.72839 1 1
N23 N 16 0.12833 0.42191 0.7128 1 1
N24 N 16 0.13555 0.341 0.4995 1 1
C1 C 16 0.09347 0.25186 0.7991 1 1
H1 H 16 0.0565 0.261 0.8198 1 1
C2 C 16 0.17397 0.20938 0.7867 1 1
H2 H 16 0.2038 0.1839 0.7965 1 1
C3 C 16 0.17466 0.25459 0.7206 1 1
H3 H 16 0.2049 0.2654 0.6768 1 1
C4 C 16 -0.02597 0.12049 0.9232 1 1
H4 H 16 -0.0182 0.0959 0.8665 1 1
C5 C 16 0.16585 0.42922 0.7955 1 1
H5 H 16 0.1795 0.4008 0.8407 1 1
C6 C 16 -0.01499 0.17963 1.0502 1 1
H6 H 16 0.0013 0.2048 1.099 1 1
C7 C 16 -0.02412 0.37766 0.6742 1 1
H7 H 16 -0.0196 0.3865 0.7465 1 1
C8 C 16 0.1352 0.06181 0.7729 1 1
H8 H 16 0.1371 0.088 0.7171 1 1
C9 C 16 -0.00633 0.35004 0.5161 1 1
H9 H 16 0.0119 0.3362 0.4552 1 1
C10 C 16 0.11869 0.1413 1.1755 1 1
H10 H 16 0.0801 0.1375 1.1908 1 1
C11 C 16 0.19578 0.1543 1.0905 1 1
H11 H 16 0.2222 0.1614 1.0367 1 1
C12 C 16 0.14352 0.29204 0.4443 1 1
H12 H 16 0.1418 0.2556 0.4734 1 1
Co1 Co 16 0.096287 0.148127 0.940014 0.0666 1
Co2 Co 16 0.100905 0.350208 0.645011 0.0666 1
_chemical_name_systematic        Zinc/Cobalt(Imidazol)2
_chemical_name_common            Zinc/Cobalt(Imidazol)2
_chemical_formula_moiety         'C12 H12 Co0.13 N8 Zn1.87'
_chemical_formula_sum            'C12 H12 Co0.13 N8 Zn1.87'
_chemical_melting_point          ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            purple
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         101.325
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54175
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Advance'
_cell_measurement_reflns_used    85
_cell_measurement_theta_min      0.5
_cell_measurement_theta_max      60
_cell_formula_units_Z            16

_exptl_crystal_recrystallization_method 'Precipitation of synthesis product'
