# 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 2023

####################################################################### 
# 
# 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(3-OHPy)2[Pt(CN)4]
_database_code_depnum_ccdc_archive 'CCDC 2218259'
loop_
_audit_author_name
_audit_author_address
'Joelis Rodriguez Hernandez'
;Centro de Investigacion en Quimica Aplicada
Mexico
;
_audit_update_record             
;
2022-11-07 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; iron 3-Hydroxy pyridine  tetracyanoplatinum(ii)
;
_chemical_formula_structural     Fe(C5NO)2[Pt(CN)4]
_chemical_formula_sum            'Fe Pt C14 N6 O2'

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
pt 27.00590 1.51293 17.76390 8.81174 15.71310 0.42459 5.78370 38.61030 11.68830
-5.23300 6.92500
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
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
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

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   15.7130(7)
_cell_length_b                   7.4629(4)
_cell_length_c                   7.3933(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.33(2)
_cell_angle_gamma                90.0000
_cell_volume                     855.5(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
Pt 0.00000 0.00000 0.50000 0.0197(2) 1.00000 Uiso Pt
Fe 0.00000 0.50000 0.00000 0.0206(2) 1.00000 Uiso Fe
C1 0.0100(3) 0.1659(4) 0.3036(4) 0.031(3) 1.00000 Uiso C
N1 0.0054(3) 0.2710(3) 0.1953(3) 0.031(3) 1.00000 Uiso N
N2 0.1389(2) 0.50000 0.0170(3) 0.031(3) 1.00000 Uiso N
C2 0.1652(4) 0.50000 -0.1459(5) 0.031(3) 1.00000 Uiso C
C3 0.2508(4) 0.50000 -0.1704(3) 0.031(3) 1.00000 Uiso C
C4 0.3134(3) 0.50000 -0.0180(2) 0.031(3) 1.00000 Uiso C
C5 0.2888(2) 0.50000 0.1519(4) 0.031(3) 1.00000 Uiso C
C6 0.2015(4) 0.50000 0.1620(5) 0.031(3) 1.00000 Uiso C
O 0.2729(3) 0.50000 -0.3377(4) 0.031(3) 1.00000 Uiso O

# 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(3-OHPy)2[Pd(CN)4]
_database_code_depnum_ccdc_archive 'CCDC 2218260'
loop_
_audit_author_name
_audit_author_address
'Joelis Rodriguez Hernandez'
;Centro de Investigacion en Quimica Aplicada
Mexico
;
_audit_update_record             
;
2022-11-07 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; iron 3-Hydroxy pyridine  tetracyanopalladate(ii)
;

_chemical_formula_structural     Fe(C5NO)2[Pd(CN)4]
_chemical_formula_sum            'Fe Pd C14 N6 O2'

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
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
pd 19.33190 0.69866 15.50170 7.98929 5.29537 25.20520 0.60584 76.89860 5.26593
-0.05900 3.93400
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
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
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

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   15.7521(8)
_cell_length_b                   7.4646(4)
_cell_length_c                   7.4189(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.64(2)
_cell_angle_gamma                90.0000
_cell_volume                     860.0(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
Fe 0.00000 0.50000 0.00000 0.0215(2) 1.00000 Uiso Fe
Pd 0.00000 0.00000 0.50000 0.0204(2) 1.00000 Uiso Pd
C1 0.0120(8) 0.1657(8) 0.3039(6) 0.033(3) 1.00000 Uiso C
N1 0.0057(7) 0.2713(6) 0.1958(5) 0.033(3) 1.00000 Uiso N
N2 0.1384(9) 0.5000 0.0175(7) 0.033(3) 1.00000 Uiso N
C2 0.1653(6) 0.5000 -0.1460(6) 0.033(3) 1.00000 Uiso C
C3 0.2509(4) 0.5000 -0.1703(5) 0.033(3) 1.00000 Uiso C
C4 0.3138(6) 0.5000 -0.0177(5) 0.033(3) 1.00000 Uiso C
C5 0.2882(4) 0.5000 0.1512(7) 0.033(3) 1.00000 Uiso C
C6 0.2013(7) 0.5000 0.1622(6) 0.033(3) 1.00000 Uiso C
O 0.2730(6) 0.5000 -0.3376(5) 0.033(3) 1.00000 Uiso O

# 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(3-OHPy)2[Ni(CN)4]
_database_code_depnum_ccdc_archive 'CCDC 2218261'
loop_
_audit_author_name
_audit_author_address
'Joelis Rodriguez Hernandez'
;Centro de Investigacion en Quimica Aplicada
Mexico
;
_audit_update_record             
;
2022-11-07 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; iron 3-Hydroxy pyridine tetracyanonickelate (II)
;

_chemical_formula_structural     Fe(C5NO)2[Ni(CN)4]
_chemical_formula_sum            'Fe Ni C14 N6 O2'

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
ni 12.83760 3.87850 7.29200 0.25650 4.44380 12.17630 2.38000 66.34210 1.03410
-2.95600 0.50900
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
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

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   15.7988(2)
_cell_length_b                   7.2962(5)
_cell_length_c                   7.2162(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.11(2)
_cell_angle_gamma                90.0000
_cell_volume                     816.2(4)
_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
Ni 0.00000 0.00000 0.50000 0.0206(2) 1.00000 Uiso Ni
Fe 0.00000 0.50000 0.00000 0.0223(2) 1.00000 Uiso Fe
C1 0.0102(5) 0.1690(5) 0.2999(5) 0.034(3) 1.00000 Uiso C
N1 0.0052(4) 0.2749(4) 0.1913(4) 0.034(3) 1.00000 Uiso N
N2 0.1389(6) 0.50000 0.0170(4) 0.034(3) 1.00000 Uiso N
C2 0.1652(5) 0.50000 -0.1459(6) 0.034(3) 1.00000 Uiso C
C3 0.2508(6) 0.50000 -0.1704(4) 0.034(3) 1.00000 Uiso C
C4 0.3134(6) 0.50000 -0.0180(5) 0.034(3) 1.00000 Uiso C
C5 0.2888(5) 0.50000 0.1519(6) 0.034(3) 1.00000 Uiso C
C6 0.2015(5) 0.50000 0.1620(6) 0.034(3) 1.00000 Uiso C
O1 0.2729(4) 0.50000 -0.3377(5) 0.034(3) 1.00000 Uiso O

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

