# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sql-1-Fe-NCS
_database_code_depnum_ccdc_archive 'CCDC 2106581'
loop_
_audit_author_name
_audit_author_address
'Shiqiang Wang'
;University of Limerick
Ireland
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_sql-1-Fe-NCS        
;
RESPONSE: 'Structure refined from synchrotron PXRD data,
resulting in some alerts A remained'
;
# end Validation Reply Form
_chemical_formula_moiety         'C22 H16 Fe N6 S2'
_chemical_formula_sum            'C22 H16 Fe N6 S2'
_chemical_formula_weight         484.38
_cell_length_a                   12.1694
_cell_length_b                   11.54222
_cell_length_c                   16.67067
_cell_angle_alpha                90
_cell_angle_beta                 100.32764
_cell_angle_gamma                90
_cell_volume                     2303.657
_cell_formula_units_Z            4
_cell_measurement_temperature    195
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_description       powder
_diffrn_measurement_device_type  'Diamond Light Source i11'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82455
_diffrn_ambient_temperature      195
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1 Fe 0 0.5 0.37693(39) 0.75 1 0.22(11)
S2 S 0 0.81720(35) 0.42097(39) 0.96360(27) 1 1.20(18)
N3 N 0 0.5 0.1785(12) 0.75 1 1.20(65)
N4 N 0 0.60538(86) 0.3640(11) 0.65670(60) 1 0.20(37)
N5 N 0 0.64069(87) 0.3854(11) 0.83956(58) 1 0.20(34)
N6 N 0 0.5 0.5827(13) 0.75 1 0.20(60)
C7 C 0 0.7212 0.273 0.5328 1 1.85(22)
C8 C 0 0.718 0.407 0.8905 1 1.85(22)
C9 C 0 0.5 0.946 0.75 1 1.85(22)
C10 C 0 0.447 0.631 0.8011 1 1.85(22)
H11 H 0 0.409761 0.589771 0.838456 1 1.9(15)
C12 C 0 0.54 1.13 0.8198 1 1.85(22)
H13 H 0 0.571186 1.171516 0.868034 1 1.9(15)
C14 C 0 0.534 1.002 0.8203 1 1.85(22)
H15 H 0 0.553686 0.9596 0.870111 1 1.9(15)
C16 C 0 0.752 0.253 0.6122 1 1.85(22)
H17 H 0 0.817971 0.208064 0.629106 1 1.9(15)
C18 C 0 0.4445 0.755 0.8019 1 1.85(22)
H19 H 0 0.405073 0.796795 0.83764 1 1.9(15)
C20 C 0 0.696 0.293 0.6721 1 1.85(22)
H21 H 0 0.72293 0.275201 0.728126 1 1.9(15)
C22 C 0 0.5 0.811 0.75 1 1.85(22)
C23 C 0 0.569 0.375 0.5771 1 1.85(22)
H24 H 0 0.502833 0.41918 0.561343 1 1.9(15)
C25 C 0 0.623 0.335 0.5142 1 1.85(22)
H26 H 0 0.591863 0.351554 0.458613 1 1.9(15)
####################################################################### 
# 
# 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_sql-1-Fe-NCS-3CO2-empty
_database_code_depnum_ccdc_archive 'CCDC 2106582'
loop_
_audit_author_name
_audit_author_address
'Shiqiang Wang'
;University of Limerick
Ireland
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;
_vrf_ATOM007_sql-1-Fe-NCS-3CO2-empty 
;
RESPONSE: 'Structure refined from synchrotron PXRD data,
resulting in some alerts A remained'
;
_chemical_formula_moiety         'C22 H16 Fe N6 S2'
_chemical_formula_sum            'C22 H16 Fe N6 S2'
_chemical_formula_weight         484.38
_cell_length_a                   12.58158
_cell_length_b                   11.53523
_cell_length_c                   19.8062
_cell_angle_alpha                90
_cell_angle_beta                 92.57256
_cell_angle_gamma                90
_cell_volume                     2871.605
_cell_formula_units_Z            4
_cell_measurement_temperature    195
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.12
_exptl_crystal_description       powder
_diffrn_measurement_device_type  'Diamond Light Source i11'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82455
_diffrn_ambient_temperature      195
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 12/c1'
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
N1 N 0 -0.0692002 0.25 0.6350(56) 1 0.2(44)
C2 C 0 -0.03 0.25 0.5825 1 1.2(74)
H2A H 0 0.04285 0.25 0.57709 1 1(49)
C5 C 0 -0.175 0.25 0.65357 1 0.2(56)
H5A H 0 -0.20077 0.25 0.69701 1 1(59)
C17 C 0 -0.243 0.25 0.59643 1 1.2(57)
H17A H 0 -0.31569 0.25 0.60244 1 1(52)
C15 C 0 -0.20875 0.25 0.53083 1 0.2(59)
C16 C 0 -0.101 0.25 0.52571 1 0.2(59)
H16A H 0 -0.07522 0.25 0.48227 1 1(49)
Fe3 Fe 0 0 0.25 0.75 1 0.2(13)
N4 N 0 0 0.401(19) 0.75 1 0(10)
C6 C 0 0.0625 0.48619 0.70833 1 0.2(72)
H6A H 0 0.10497 0.44372 0.68001 1 0(57)
C7 C 0 0.0625 0.61119 0.70833 1 0.2(72)
H7A H 0 0.10497 0.65366 0.68001 1 0(55)
C8 C 0 0 0.67369 0.75 1 0(19)
C9 C 0 0 0.80869 0.75 1 1(21)
C10 C 0 -0.09375 0.875 0.72917 1 0.2(78)
H10A H 0 -0.15589 0.8361 0.71536 1 1(63)
C11 C 0 -0.09375 1 0.72917 1 0.2(66)
H11A H 0 -0.1552 1.04031 0.71552 1 0(54)
N12 N 0 0 1.0635 0.75 1 0(11)
S20 S 0 0.27966 0.25 0.58074 1 1.2(20)
N20 N 0 0.1380(88) 0.25 0.7300(62) 1 1.2(47)
C26 C 0 0.216 0.25 0.6725 1 1.2(59)
####################################################################### 
# 
# 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_sql-1-Ni-NCS-3CO2-empty
_database_code_depnum_ccdc_archive 'CCDC 2106583'
loop_
_audit_author_name
_audit_author_address
'Shiqiang Wang'
;University of Limerick
Ireland
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_sql-1-Ni-NCS-3CO2-empty 
;
RESPONSE: 'Structure refined from synchrotron PXRD data,
resulting in some alerts A remained'
;
# end Validation Reply Form
_chemical_formula_moiety         'C22 H16 Ni N6 S2'
_chemical_formula_sum            'C22 H16 Ni N6 S2'
_chemical_formula_weight         487.24
_cell_length_a                   12.6005(29)
_cell_length_b                   11.36795(78)
_cell_length_c                   19.5631(22)
_cell_angle_alpha                90
_cell_angle_beta                 93.403(19)
_cell_angle_gamma                90
_cell_volume                     2797.32(74)
_cell_formula_units_Z            4
_cell_measurement_temperature    195
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_description       powder
_diffrn_measurement_device_type  'Diamond Light Source i11'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82455
_diffrn_ambient_temperature      195
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 12/c1'
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
N1 N 0 -0.072(12) 0.25 0.6450(73) 1 0.2(52)
C2 C 0 -0.03 0.25 0.5825 1 0.2(77)
H2A H 0 0.04285 0.25 0.57709 1 1(67)
C5 C 0 -0.175 0.25 0.65357 1 0.2(72)
H5A H 0 -0.20077 0.25 0.69701 1 1(68)
C17 C 0 -0.243 0.25 0.59643 1 0.2(75)
H17A H 0 -0.31569 0.25 0.60244 1 1(61)
C15 C 0 -0.20875 0.25 0.53083 1 0.2(69)
C16 C 0 -0.101 0.25 0.52571 1 0.2(73)
H16A H 0 -0.07522 0.25 0.48227 1 1(63)
Ni3 Ni 0 0 0.25 0.75 1 0.2(16)
N4 N 0 0 0.416(22) 0.75 1 0(16)
C6 C 0 0.0625 0.48619 0.70833 1 0.2(85)
H6A H 0 0.10497 0.44372 0.68001 1 0(71)
C7 C 0 0.0625 0.61119 0.70833 1 0.2(86)
H7A H 0 0.10497 0.65366 0.68001 1 1(73)
C8 C 0 0 0.67369 0.75 1 0(26)
C9 C 0 0 0.80869 0.75 1 1(29)
C10 C 0 -0.09375 0.875 0.72917 1 0.2(86)
H10A H 0 -0.15589 0.8361 0.71536 1 1(79)
C11 C 0 -0.09375 1 0.72917 1 0.2(97)
H11A H 0 -0.1552 1.04031 0.71552 1 1(74)
N12 N 0 0 1.0635 0.75 1 0(16)
S20 S 0 0.307 0.25 0.615 1 0.2(26)
N20 N 0 0.150(10) 0.25 0.7100(76) 1 1.2(63)
C26 C 0 0.216 0.25 0.6725 1 1.2(76)
