# 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 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_Fe(4BrPy)2[Fe(CN)5NO]
_database_code_depnum_ccdc_archive 'CCDC 2212701'
loop_
_audit_author_name
_audit_author_address
'Joelis Rodriguez Hernandez'
;Centro de Investigacion en Quimica Aplicada
Mexico
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; iron bromopyridine pentacyanonitrosilferrates (II)
;

_chemical_formula_structural     Fe(C5NBr)2[Fe(CN)5NO]
_chemical_formula_sum            'Fe2 Br2 C15 N8 O1'

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
br 17.17890 2.17230 5.23580 16.57960 5.63770 0.26090 3.98510 41.43280 2.95570
-0.76700 1.28300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y+1/2,-z

_cell_length_a                   7.3553(4)
_cell_length_b                   14.8367(6)
_cell_length_c                   10.3066(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.81(5)
_cell_angle_gamma                90.0000
_cell_volume                     1051.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    300
_cell_special_details            
; ?
;

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fee 0.0262 0.6443 0.0284 0.03800 1.00000 Uiso Fe
Fei 0.5002 0.8968 0.0117 0.03800 1.00000 Uiso Fe
C1 0.3085 0.8081 0.0144 0.03800 1.00000 Uiso C
N1 0.2021 0.7541 0.0195 0.03800 1.00000 Uiso N
C2 0.6721 0.7989 0.0126 0.03800 1.00000 Uiso C
N2 0.7713 0.7429 0.0028 0.03800 1.00000 Uiso N
C3 0.6972 0.9820 0.0109 0.03800 1.00000 Uiso C
N3 0.8107 1.0302 0.0000 0.03800 1.00000 Uiso N
C4 0.3346 0.9980 0.0126 0.03800 1.00000 Uiso C
N4 0.2439 1.0590 0.0166 0.03800 1.00000 Uiso N
C5 0.4143 0.8957 -0.1870 0.03800 1.00000 Uiso C
N5 0.3633 0.8950 -0.3055 0.03800 1.00000 Uiso N
N 0.5780 0.8977 0.1807 0.03800 1.00000 Uiso N
O 0.6243 0.8985 0.2993 0.03800 1.00000 Uiso O
N7 -0.0465 0.6604 -0.1929 0.03800 1.00000 Uiso N
C7 -0.1057 0.7347 -0.2738 0.03800 1.00000 Uiso C
C8 -0.1864 0.7332 -0.4194 0.03800 1.00000 Uiso C
C9 -0.2075 0.6499 -0.4863 0.03800 1.00000 Uiso C
C10 -0.1483 0.5718 -0.4066 0.03800 1.00000 Uiso C
C11 -0.0694 0.5806 -0.2616 0.03800 1.00000 Uiso C
Br1 -0.3148 0.6430 -0.6819 0.03800 1.00000 Uiso Br
N8 0.0989 0.6282 0.2497 0.03800 1.00000 Uiso N
C12 0.1581 0.5539 0.3306 0.03800 1.00000 Uiso C
C13 0.2388 0.5554 0.4762 0.03800 1.00000 Uiso C
C14 0.2599 0.6387 0.5431 0.03800 1.00000 Uiso C
C15 0.2007 0.7168 0.4634 0.03800 1.00000 Uiso C
C16 0.1218 0.7080 0.3184 0.03800 1.00000 Uiso C
Br2 0.3672 0.6456 0.7387 0.03800 1.00000 Uiso Br

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
####################################################################### 
# 
# 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_Fe(4ClPy)2[Fe(CN)5NO]
_database_code_depnum_ccdc_archive 'CCDC 2212702'
loop_
_audit_author_name
_audit_author_address
'Joelis Rodriguez Hernandez'
;Centro de Investigacion en Quimica Aplicada
Mexico
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; iron cloropyridine pentacyanonitrosilferrates (II)
;

_chemical_formula_structural     Fe(C5ClN)2[Fe(CN)5NO]
_chemical_formula_sum            'Fe2 Cl2 C15 N8 O1'

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
cl 11.46040 0.01040 7.19640 1.16620 6.25560 18.51940 1.64550 47.77840 -9.55740
0.34800 0.70200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y+1/2,-z

_cell_length_a                   7.3377(5)
_cell_length_b                   14.8736(7)
_cell_length_c                   10.2039(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.55(3)
_cell_angle_gamma                90.0000
_cell_volume                     1042.79(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    300
_cell_special_details            
; ?
;

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fee 0.0262 0.6443 0.0284 0.03800 1.00000 Uiso Fe
Fei 0.5002 0.8968 0.0117 0.03800 1.00000 Uiso Fe
C1 0.3085 0.8081 0.0144 0.03800 1.00000 Uiso C
N1 0.2021 0.7541 0.0195 0.03800 1.00000 Uiso N
C2 0.6721 0.7989 0.0126 0.03800 1.00000 Uiso C
N2 0.7713 0.7429 0.0028 0.03800 1.00000 Uiso N
C3 0.6972 0.9820 0.0109 0.03800 1.00000 Uiso C
N3 0.8107 1.0302 0.0000 0.03800 1.00000 Uiso N
C4 0.3346 0.9980 0.0126 0.03800 1.00000 Uiso C
N4 0.2439 1.0590 0.0166 0.03800 1.00000 Uiso N
C5 0.4143 0.8957 -0.1870 0.03800 1.00000 Uiso C
N5 0.3633 0.8950 -0.3055 0.03800 1.00000 Uiso N
N 0.5780 0.8977 0.1807 0.03800 1.00000 Uiso N
O 0.6243 0.8985 0.2993 0.03800 1.00000 Uiso O
N7 -0.0465 0.6604 -0.1929 0.03800 1.00000 Uiso N
C7 -0.1057 0.7347 -0.2738 0.03800 1.00000 Uiso C
C8 -0.1864 0.7332 -0.4194 0.03800 1.00000 Uiso C
C9 -0.2075 0.6499 -0.4863 0.03800 1.00000 Uiso C
C10 -0.1483 0.5718 -0.4066 0.03800 1.00000 Uiso C
C11 -0.0694 0.5806 -0.2616 0.03800 1.00000 Uiso C
Cl1 -0.3065 0.6435 -0.6668 0.03800 1.00000 Uiso Cl
N8 0.0989 0.6282 0.2497 0.03800 1.00000 Uiso N
C12 0.1581 0.5539 0.3306 0.03800 1.00000 Uiso C
C13 0.2388 0.5554 0.4762 0.03800 1.00000 Uiso C
C14 0.2599 0.6387 0.5431 0.03800 1.00000 Uiso C
C15 0.2007 0.7168 0.4634 0.03800 1.00000 Uiso C
C16 0.1218 0.7080 0.3184 0.03800 1.00000 Uiso C
Cl2 0.3589 0.6451 0.7236 0.03800 1.00000 Uiso Cl

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

####################################################################### 
# 
# 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_Fe(4IPy)2[Fe(CN)5NO]
_database_code_depnum_ccdc_archive 'CCDC 2212703'
loop_
_audit_author_name
_audit_author_address
'Joelis Rodriguez Hernandez'
;Centro de Investigacion en Quimica Aplicada
Mexico
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; iron 4-iodopyridine pentacyanonitrosilferrates (II)
;
_chemical_formula_structural     Fe(C5NI)2[Fe(CN)5NO]
_chemical_formula_sum            'Fe2 I2 C15 N8 O1'


loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
i 20.14720 4.34700 18.99490 0.38140 7.51380 27.76600 2.27350 66.87760 4.07120
-0.57900 6.83500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y+1/2,-z

_cell_length_a                   7.3881(7)
_cell_length_b                   14.7798(6)
_cell_length_c                   10.5338(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.40(5)
_cell_angle_gamma                90.0000
_cell_volume                     1078.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    300
_cell_special_details            
; ?
;


#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fee 0.49530 0.13600 0.98350 0.03800 1.00000 Uiso Fe
Fei 0.99810 0.37890 1.00000 0.03800 1.00000 Uiso Fe
C1 0.8055 0.2887 0.9846 0.03800 1.00000 Uiso C
N1 0.6820 0.2408 0.9733 0.03800 1.00000 Uiso N
C2 1.1755 0.2879 0.9838 0.03800 1.00000 Uiso C
N2 1.2865 0.2365 0.9795 0.03800 1.00000 Uiso N
C3 1.1902 0.4693 1.0091 0.03800 1.00000 Uiso C
N3 1.3031 0.5209 1.0098 0.03800 1.00000 Uiso N
C4 0.8202 0.4668 1.0127 0.03800 1.00000 Uiso C
N4 0.7140 0.5192 1.0202 0.03800 1.00000 Uiso N
C5 0.8998 0.3956 0.8076 0.03800 1.00000 Uiso C
N5 0.8300 0.4086 0.6954 0.03800 1.00000 Uiso N
N 1.0765 0.3618 1.1604 0.03800 1.00000 Uiso N
O 1.1302 0.3467 1.2722 0.03800 1.00000 Uiso O
N7 0.3963 0.1663 0.7646 0.03800 1.00000 Uiso N
C7 0.3562 0.2359 0.6762 0.03800 1.00000 Uiso C
C8 0.2826 0.2258 0.5370 0.03800 1.00000 Uiso C
C9 0.2479 0.1386 0.4851 0.03800 1.00000 Uiso C
C10 0.2874 0.0653 0.5728 0.03800 1.00000 Uiso C
C11 0.3607 0.0826 0.7105 0.03800 1.00000 Uiso C
I1 0.1380 0.1181 0.2775 0.03800 1.00000 Uiso I
N8 0.5943 0.1057 1.2024 0.03800 1.00000 Uiso N
C12 0.6344 0.0361 1.2908 0.03800 1.00000 Uiso C
C13 0.7080 0.0462 1.4300 0.03800 1.00000 Uiso C
C14 0.7427 0.1334 1.4819 0.03800 1.00000 Uiso C
C15 0.7032 0.2067 1.3942 0.03800 1.00000 Uiso C
C16 0.6299 0.1894 1.2565 0.03800 1.00000 Uiso C
I2 0.8526 0.1539 1.6895 0.03800 1.00000 Uiso I

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

