# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1863350'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;
_publcif_datablock.id            {aba350f4-0c92-4338-9f1f-f2613be1ec1e}

_pd_proc_2theta_range_inc        0.008
#Added by publCIF




_pd_proc_2theta_range_max        80
#Added by publCIF




_pd_proc_2theta_range_min        5
#Added by publCIF




_pd_proc_number_of_points        ?
#Added by publCIF




_refine_ls_R_factor_all          ?
#Added by publCIF



_refine_ls_extinction_coef       ?
#Added by publCIF




_pd_spec_mounting                ?
#Added by publCIF




_pd_spec_mount_mode              ?
#Added by publCIF




_pd_meas_scan_method             ?
#Added by publCIF




_pd_char_particle_morphology     ?
#Added by publCIF




_pd_char_colour                  green
#Added by publCIF




_pd_proc_ls_pref_orient_corr     'March-Dollase Multiaxial function'
#Added by publCIF




_pd_proc_ls_background_function  
;
Linear interpolation between a set background points with refinable heights
;

#Added by publCIF




_pd_proc_ls_profile_function     Pseudo-Voigt
#Added by publCIF




_pd_proc_info_excluded_regions   0
#Added by publCIF




_pd_proc_ls_prof_R_factor        4.076
#Added by publCIF




_refine_ls_R_I_factor            10.697
#Added by publCIF




_pd_proc_ls_prof_wR_expected     3.485
#Added by publCIF




_reflns_number_gt                ?
#Added by publCIF




_diffrn_reflns_theta_max         ?
#Added by publCIF





_exptl_crystal_F_000             694.17
#Added by publCIF




_refine_ls_weighting_scheme      ?
#Added by publCIF




_refine_ls_structure_factor_coef ?
#Added by publCIF




_refine_ls_wR_factor_ref         0.127
#Added by publCIF




_refine_ls_R_factor_gt           0.0922
#Added by publCIF




_exptl_absorpt_coefficient_mu    21.04
#Added by publCIF




_cell_measurement_theta_min      ?
#Added by publCIF




_exptl_crystal_description       powder
#Added by publCIF




_computing_cell_refinement       'FULLPROF (Carvajal, 2013)'
#Added by publCIF




_computing_data_reduction        'FULLPROF (Carvajal, 2013)'
#Added by publCIF




_computing_data_collection       'D8 ADVANCE BRUKER'
#Added by publCIF




_computing_publication_material  'PLATON (Spek, 2003)'
#Added by publCIF




_computing_molecular_graphics    'DIAMOND (Branderbug, 2006)'
#Added by publCIF




_computing_structure_refinement  'FULLPROF (Carvajal, 2013)'
#Added by publCIF



_computing_structure_solution    
;
SHELXS-97 (Sheldrick, 2008) and EXPO2013 (Altomare et al., 2013)
;

#Added by publCIF




_diffrn_reflns_limit_l_min       ?
#Added by publCIF




_diffrn_standards_number         ?
#Added by publCIF




_reflns_number_total             384
#Added by publCIF




_diffrn_reflns_number            95
#Added by publCIF




_diffrn_measurement_device_type  'D8 Advanced'
#Added by publCIF




_pd_proc_ls_prof_wR_factor       5.351
#Added by publCIF




_refine_ls_goodness_of_fit_all   1.538
#Added by publCIF




_refine_ls_number_constraints    0
#Added by publCIF




_refine_ls_number_restraints     5
#Added by publCIF




_refine_ls_number_parameters     18
#Added by publCIF




_refine_ls_number_reflns         31
#Added by publCIF




_diffrn_measurement_method       'Bragg Brentano'
#Added by publCIF




_diffrn_radiation_monochromator  Germanium
#Added by publCIF




_diffrn_radiation_source         Cooper
#Added by publCIF




_diffrn_radiation_type           'Cu K\a'
#Added by publCIF




_diffrn_radiation_wavelength     1.5406
#Added by publCIF





_diffrn_ambient_temperature      300
#Added by publCIF





_chemical_melting_point          ?
#Added by publCIF




_exptl_crystal_density_diffrn    2.02
#Added by publCIF




_cell_measurement_reflns_used    95
#Added by publCIF                          

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; Manganese Cobalt Sodium Hexacyanoferrate(III) hydrate
;
_chemical_formula_sum            'C12 Co1.10 Fe2 Mn0.90 N12 Na4 O4'
_chemical_formula_weight         694.17

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
mn 11.28190 5.34090 7.35730 0.34320 3.01930 17.86740 2.24410 83.75430 1.08960
-0.56800 2.80800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
co 12.28410 4.27910 7.34090 0.27840 4.00340 13.53590 2.34880 71.16920 1.01180
-2.46400 3.60800
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
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
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
na 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.42400 0.67600
0.12900 0.12400
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/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.4693(5)
_cell_length_b                   7.4863(5)
_cell_length_c                   7.2867(6)
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.411(5)
_cell_angle_gamma                90.00000
_cell_volume                     570.60(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    298

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

# 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 # Not in version 2.0.1
_atom_site_type_symbol
Mn 0.50000 0.50000 0.50000 0.038(8) 0.45000 Uiso Mn
Co 0.50000 0.50000 0.50000 0.038(8) 0.55000 Uiso Co
Fe 0.50000 0.00000 1.00000 0.0380(8) 1.00000 Uiso Fe
C1 0.4985(5) 0.1800(4) 0.8104(4) 0.05066 1.00000 Uiso C
C2 0.1850(3) 0.5018(4) 0.4936(4) 0.050(8) 1.00000 Uiso C
C3 0.5058(4) 0.1852(4) 0.1867(4) 0.050(8) 1.00000 Uiso C
N1 0.4993(4) 0.2894(4) 0.7014(4) 0.050(8) 1.00000 Uiso N
N2 0.2934(2) 0.5007(3) 0.4929(3) 0.050(8) 1.00000 Uiso N
N3 0.5037(4) 0.2914(4) 0.2939(4) 0.050(8) 1.00000 Uiso N
O1 0.2537(3) 0.2305(3) 0.2793(2) 0.050(8) 1.00000 Uiso O
Na 0.2511(8) 0.4529(8) 0.0303(9) 0.050(1) 1.00000 Uiso Na

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

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe C1 . . 1.930(3) yes
Fe C2 . 4_555 1.939(3) yes
Fe C3 . 1_556 1.942(3) yes
Mn N1 . . 2.154(3) yes
Mn N2 . . 2.161(2) yes
Mn N3 . . 2.168(3) yes
C1 N1 . . 1.141(4) yes
C2 N2 . . 1.135(4) yes
C3 N3 . . 1.115(4) yes


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag

Fe C1 N1 . . . 178.2(3) yes
Fe C2 N2 . 4_555 4_555 178.6(3) yes
Fe C3 N3 . 1_556 1_556 177.1(3) yes
N1 Mn N2 . . . 89.20(18) yes
N1 Mn N2 . . 3_666 90.80(19) yes
N1 Mn N3 . . . 86.87(19) yes
N1 Mn N3 . . 3_666 93.13(20) yes
N2 Mn N3 . . . 91.84(19) yes
N2 Mn N3 3_666 . . 88.16(18) yes

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_new_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1863352'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;
_publcif_datablock.id            {aba350f4-0c92-4338-9f1f-f2613be1ec1e}

_pd_proc_2theta_range_inc        0.008
#Added by publCIF




_pd_proc_2theta_range_max        80
#Added by publCIF




_pd_proc_2theta_range_min        5
#Added by publCIF




_pd_proc_number_of_points        ?
#Added by publCIF




_refine_ls_R_factor_all          ?
#Added by publCIF



_refine_ls_extinction_coef       ?
#Added by publCIF




_pd_spec_mounting                ?
#Added by publCIF




_pd_spec_mount_mode              ?
#Added by publCIF




_pd_meas_scan_method             ?
#Added by publCIF




_pd_char_particle_morphology     ?
#Added by publCIF




_pd_char_colour                  green
#Added by publCIF




_pd_proc_ls_pref_orient_corr     'March-Dollase Multiaxial function'
#Added by publCIF




_pd_proc_ls_background_function  
;
Linear interpolation between a set background points with refinable heights
;

#Added by publCIF




_pd_proc_ls_profile_function     Pseudo-Voigt
#Added by publCIF




_pd_proc_info_excluded_regions   0
#Added by publCIF




_pd_proc_ls_prof_R_factor        4.285
#Added by publCIF




_refine_ls_R_I_factor            5.942
#Added by publCIF




_pd_proc_ls_prof_wR_expected     3.848
#Added by publCIF




_reflns_number_gt                ?
#Added by publCIF




_diffrn_reflns_theta_max         ?
#Added by publCIF





_exptl_crystal_F_000             337
#Added by publCIF




_refine_ls_weighting_scheme      ?
#Added by publCIF




_refine_ls_structure_factor_coef ?
#Added by publCIF




_refine_ls_wR_factor_ref         0.127
#Added by publCIF




_refine_ls_R_factor_gt           0.0922
#Added by publCIF




_exptl_absorpt_coefficient_mu    16.448
#Added by publCIF




_cell_measurement_theta_min      ?
#Added by publCIF




_exptl_crystal_description       powder
#Added by publCIF




_computing_cell_refinement       'FULLPROF (Carvajal, 2013)'
#Added by publCIF




_computing_data_reduction        'FULLPROF (Carvajal, 2013)'
#Added by publCIF




_computing_data_collection       'D8 ADVANCE BRUKER'
#Added by publCIF




_computing_publication_material  'PLATON (Spek, 2003)'
#Added by publCIF




_computing_molecular_graphics    'DIAMOND (Branderbug, 2006)'
#Added by publCIF




_computing_structure_refinement  'FULLPROF (Carvajal, 2013)'
#Added by publCIF



_computing_structure_solution    
;
SHELXS-97 (Sheldrick, 2008) and EXPO2013 (Altomare et al., 2013)
;

#Added by publCIF




_diffrn_reflns_limit_l_min       ?
#Added by publCIF




_diffrn_standards_number         ?
#Added by publCIF




_reflns_number_total             409
#Added by publCIF




_diffrn_reflns_number            31
#Added by publCIF




_diffrn_measurement_device_type  'D8 Advanced'
#Added by publCIF




_pd_proc_ls_prof_wR_factor       5.636
#Added by publCIF




_refine_ls_goodness_of_fit_all   1.466
#Added by publCIF




_refine_ls_number_constraints    0
#Added by publCIF




_refine_ls_number_restraints     3
#Added by publCIF




_refine_ls_number_parameters     35
#Added by publCIF




_refine_ls_number_reflns         69
#Added by publCIF




_diffrn_measurement_method       'Bragg Brentano'
#Added by publCIF




_diffrn_radiation_monochromator  Germanium
#Added by publCIF




_diffrn_radiation_source         Cooper
#Added by publCIF




_diffrn_radiation_type           'Cu K\a'
#Added by publCIF




_diffrn_radiation_wavelength     1.5406
#Added by publCIF





_diffrn_ambient_temperature      300
#Added by publCIF





_chemical_melting_point          ?
#Added by publCIF




_exptl_crystal_density_diffrn    2.050
#Added by publCIF




_cell_measurement_reflns_used    69
#Added by publCIF                          


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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; Manganese Nickel Sodium Hexacyanoferrate(III) hydrate
;
_chemical_formula_sum            'C12 Fe2 Mn N12 Na4 Ni O4'
_chemical_formula_weight         693.53

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
mn 11.28190 5.34090 7.35730 0.34320 3.01930 17.86740 2.24410 83.75430 1.08960
-0.56800 2.80800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
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
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
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
na 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.42400 0.67600
0.12900 0.12400
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/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.401(2)
_cell_length_b                   7.475(1)
_cell_length_c                   7.227(1)
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.664(9)
_cell_angle_gamma                90.00000
_cell_volume                     561.7(1)
_cell_formula_units_Z            1
_cell_measurement_temperature    298

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

# 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 # Not in version 2.0.1
_atom_site_type_symbol
Mn 0.50000 0.50000 0.50000 0.037(9) 0.50000 Uiso Mn
Ni 0.50000 0.50000 0.50000 0.037(9) 0.50000 Uiso Ni
Fe 0.50000 0.00000 1.00000 0.037(9) 1.00000 Uiso Fe
C1 0.5126(5) 0.1810(7) 0.8085(7) 0.049(1) 1.00000 Uiso C
C2 0.1869(3) 0.5115(6) 0.5101(6) 0.049(1) 1.00000 Uiso C
C3 0.5040(6) 0.1848(7) 0.1895(7) 0.049(1) 1.00000 Uiso C
N1 0.5098(4) 0.2969(5) 0.7062(6) 0.049(1) 1.00000 Uiso N
N2 0.2960(3) 0.5068(4) 0.5077(4) 0.049(1) 1.00000 Uiso N
N3 0.5031(5) 0.2944(6) 0.2972(6) 0.049(1) 1.00000 Uiso N
O1 0.2390(4) 0.2252(4) 0.2636(4) 0.049(1) 1.00000 Uiso O
Na 0.2658(2) 0.4554(1) -0.0022(2) 0.071(2) 1.00000 Uiso Na

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

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe C1 . . 1.943(5) yes
Fe C2 . 4_555 1.945(3) yes
Fe C3 . 1_556 1.945(5) yes
Mn N1 . . 2.128(4) yes
Mn N2 . . 2.125(3) yes
Mn N3 . . 2.125(4) yes
C1 N1 . . 1.139(7) yes
C2 N2 . . 1.136(4) yes
C3 N3 . . 1.130(7) yes


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag

Fe C1 N1 . . . 172.5(5) yes
Fe C2 N2 . 4_555 4_555 174.7(4) yes
Fe C3 N3 . 1_556 1_556 177.9(5) yes
N1 Mn N2 . . . 91.5(2) yes
N1 Mn N2 . . 3_666 88.5(2) yes
N1 Mn N3 . . . 88.0(3) yes
N1 Mn N3 . . 3_666 92.0(3) yes
N2 Mn N3 . . . 94.0(3) yes
N2 Mn N3 3_666 . . 86.0(3) yes

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_new_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1863351'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;
_publcif_datablock.id            {89c6e8b9-2493-4eee-99ef-936306a121d6}

_pd_proc_2theta_range_inc        0.008
#Added by publCIF




_pd_proc_2theta_range_max        80
#Added by publCIF




_pd_proc_2theta_range_min        5
#Added by publCIF




_pd_proc_number_of_points        ?
#Added by publCIF




_refine_ls_R_factor_all          ?
#Added by publCIF



_refine_ls_extinction_coef       ?
#Added by publCIF




_pd_spec_mounting                ?
#Added by publCIF




_pd_spec_mount_mode              ?
#Added by publCIF




_pd_meas_scan_method             ?
#Added by publCIF




_pd_char_particle_morphology     ?
#Added by publCIF




_pd_char_colour                  green
#Added by publCIF




_pd_proc_ls_pref_orient_corr     'March-Dollase Multiaxial function'
#Added by publCIF




_pd_proc_ls_background_function  
;
Linear interpolation between a set background points with refinable heights
;

#Added by publCIF




_pd_proc_ls_profile_function     Pseudo-Voigt
#Added by publCIF




_pd_proc_info_excluded_regions   0
#Added by publCIF




_pd_proc_ls_prof_R_factor        7.459
#Added by publCIF




_refine_ls_R_I_factor            6.966
#Added by publCIF




_pd_proc_ls_prof_wR_expected     6.014
#Added by publCIF




_reflns_number_gt                ?
#Added by publCIF




_diffrn_reflns_theta_max         ?
#Added by publCIF





_exptl_crystal_F_000             334.0
#Added by publCIF




_refine_ls_weighting_scheme      ?
#Added by publCIF




_refine_ls_structure_factor_coef ?
#Added by publCIF




_refine_ls_wR_factor_ref         0.127
#Added by publCIF




_refine_ls_R_factor_gt           0.0922
#Added by publCIF




_exptl_absorpt_coefficient_mu    19.218
#Added by publCIF




_cell_measurement_theta_min      ?
#Added by publCIF




_exptl_crystal_description       powder
#Added by publCIF




_computing_cell_refinement       'FULLPROF (Carvajal, 2013)'
#Added by publCIF




_computing_data_reduction        'FULLPROF (Carvajal, 2013)'
#Added by publCIF




_computing_data_collection       'D8 ADVANCE BRUKER'
#Added by publCIF




_computing_publication_material  'PLATON (Spek, 2003)'
#Added by publCIF




_computing_molecular_graphics    'DIAMOND (Branderbug, 2006)'
#Added by publCIF




_computing_structure_refinement  'FULLPROF (Carvajal, 2013)'
#Added by publCIF



_computing_structure_solution    
;
SHELXS-97 (Sheldrick, 2008) and EXPO2013 (Altomare et al., 2013)
;

#Added by publCIF




_diffrn_reflns_limit_l_min       ?
#Added by publCIF




_diffrn_standards_number         ?
#Added by publCIF




_reflns_number_total             387
#Added by publCIF




_diffrn_reflns_number            107
#Added by publCIF




_diffrn_measurement_device_type  'D8 Advanced'
#Added by publCIF




_pd_proc_ls_prof_wR_factor       10.021
#Added by publCIF




_refine_ls_goodness_of_fit_all   1.667
#Added by publCIF




_refine_ls_number_constraints    0
#Added by publCIF




_refine_ls_number_restraints     5
#Added by publCIF




_refine_ls_number_parameters     18
#Added by publCIF




_refine_ls_number_reflns         107
#Added by publCIF




_diffrn_measurement_method       'Bragg Brentano'
#Added by publCIF




_diffrn_radiation_monochromator  Germanium
#Added by publCIF




_diffrn_radiation_source         Cooper
#Added by publCIF




_diffrn_radiation_type           'Cu K\a'
#Added by publCIF




_diffrn_radiation_wavelength     1.5406
#Added by publCIF





_diffrn_ambient_temperature      300
#Added by publCIF





_chemical_melting_point          ?
#Added by publCIF




_exptl_crystal_density_diffrn    1.967
#Added by publCIF




_cell_measurement_reflns_used    107
#Added by publCIF                
#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; Manganese Sodium Hexacyanoferrate(III) hydrate
;
_chemical_formula_sum            'C6 Fe Mn N6 Na2 O2'
_chemical_formula_weight         344.89

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
mn 11.28190 5.34090 7.35730 0.34320 3.01930 17.86740 2.24410 83.75430 1.08960
-0.56800 2.80800
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
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
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
na 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.42400 0.67600
0.12900 0.12400
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/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.5726(2)
_cell_length_b                   7.5240(3)
_cell_length_c                   7.32639(3)
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.114(3)
_cell_angle_gamma                90.00000
_cell_volume                     582.41(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298


#=============================================================================
# 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 # Not in version 2.0.1
_atom_site_type_symbol
Mn 0.50000 0.50000 0.50000 0.0374(3) 1.00000 Uiso Mn
Fe 0.50000 0.00000 1.00000 0.037(3) 1.00000 Uiso Fe
C1 0.5057(3) 0.1911(2) 0.8242(2) 0.050(5) 1.00000 Uiso C
C2 0.1835(1) 0.5017(3) 0.5025(2) 0.050(5) 1.00000 Uiso C
C3 0.5024(3) 0.1798(3) 0.1888(2) 0.050(5) 1.00000 Uiso C
N1 0.4994(2) 0.3042(2) 0.7220(2) 0.050(5) 1.00000 Uiso N
N2 0.2907(1) 0.4968(2) 0.4971(2) 0.050(5) 1.00000 Uiso N
N3 0.4993(2) 0.2905(2) 0.2950(2) 0.050(5) 1.00000 Uiso N
O1 0.2507(2) 0.2125(1) 0.2915(1) 0.050(5) 1.00000 Uiso O
Na 0.2488(7) 0.4401(8) 0.0418(8) 0.081(2) 1.00000 Uiso Na


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

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe C1 . . 1.9328(15) yes
Fe C2 . 4_555 1.9395(11) yes
Fe C3 . 1_556 1.934(19) yes
Mn N1 . . 2.1947(15) yes
Mn N2 . . 2.2123(11) yes
Mn N3 . . 2.1771(15) yes
C1 N1 . . 1.134(2) yes
C2 N2 . . 1.1361(15) yes
C3 N3 . . 1.141(2) yes


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag

Fe C1 N1 . . . 174.81(17) yes
Fe C2 N2 . 4_555 4_555 176.62(12) yes
Fe C3 N3 . 1_556 1_556 176.52(18) yes
N1 Mn N2 . . . 88.26(9) yes
N1 Mn N2 . . 3_666 91.74(10) yes
N1 Mn N3 . . . 91.44(10) yes
N1 Mn N3 . . 3_666 88.56(10) yes
N2 Mn N3 . . . 90.43(10) yes

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?
