# 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 2017

####################################################################### 
# 
# 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 1437640'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;


_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        2.463
#Added by publCIF




_refine_ls_R_I_factor            13.671
#Added by publCIF




_pd_proc_ls_prof_wR_expected     2.404
#Added by publCIF




_reflns_number_gt                ?
#Added by publCIF




_diffrn_reflns_theta_max         ?
#Added by publCIF




_cell_special_details            'C13 Fe Mn N10 O'
#Added by publCIF




_exptl_crystal_F_000             828
#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    10.290
#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             1287
#Added by publCIF




_diffrn_measurement_device_type  'D8 Advanced'
#Added by publCIF




_pd_proc_ls_prof_wR_factor       3.486
#Added by publCIF




_refine_ls_goodness_of_fit_all   1.449
#Added by publCIF




_refine_ls_number_constraints    3
#Added by publCIF




_refine_ls_number_restraints     8
#Added by publCIF




_refine_ls_number_parameters     36
#Added by publCIF




_refine_ls_number_reflns         452
#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      298
#Added by publCIF





_chemical_melting_point          ?
#Added by publCIF




_exptl_crystal_density_diffrn    1.321
#Added by publCIF




_cell_measurement_reflns_used    438
#Added by publCIF    
#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
'Manganese bis-2-methylimidazole Nitrosylpentacyanoferrate (III) dihydrate'
_chemical_name_common            Mn(2-MIm)2[Fe(CN)5NO]2H2O
_chemical_formula_sum            'C26 Fe2 Mn2 N20 O6'
_chemical_formula_weight         872


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
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
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

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   19.1652(2)
_cell_length_b                   15.1252(4)
_cell_length_c                   7.3394(1)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     2127.53(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_exptl_crystal_colour            yellow

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

# 7. EXPERIMENTAL DATA



#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        9530
_pd_meas_2theta_range_min        5.04720
_pd_meas_2theta_range_max        79.99740
_pd_meas_2theta_range_inc        0.007867

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


# 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
Fe 0.0032(8) 0.9974(2) 0.2211(2) 0.036(1) 1.00000 Uiso Fe
Mn 0.0008(4) 0.7476(2) 0.7351(3) 0.036(1) 1.00000 Uiso Mn
C1 0.0006(9) 0.9042(5) 0.4006(8) 0.047(2) 1.00000 Uiso C
C2 -0.0061(6) 1.0904(5) 0.0431(8) 0.047(2) 1.00000 Uiso C
C3 0.0003(9) 1.0897(5) 0.4024(8) 0.047(2) 1.00000 Uiso C
C4 -0.0059(6) 0.9050(6) 0.0414(9) 0.047(2) 1.00000 Uiso C
C5 -0.0971(1) 0.997(1) 0.233(1) 0.047(2) 1.00000 Uiso C
C6 0.1600(1) 0.8292(5) 0.732(2) 0.047(2) 1.00000 Uiso C
C7 0.2319(1) 0.7210(5) 0.791(2) 0.047(2) 1.00000 Uiso C
C8 0.1667(1) 0.6889(4) 0.791(2) 0.047(2) 1.00000 Uiso C
C9 0.1322(2) 0.9177(5) 0.687(1) 0.047(2) 1.00000 Uiso C
C10 -0.1589(1) 0.8178(5) 0.732(2) 0.047(2) 1.00000 Uiso C
C11 -0.2275(2) 0.7025(6) 0.724(2) 0.047(2) 1.00000 Uiso C
C12 -0.1609(1) 0.6745(5) 0.726(2) 0.047(2) 1.00000 Uiso C
C13 -0.1338(1) 0.9102(4) 0.740(2) 0.047(2) 1.00000 Uiso C
N1 0.0033(8) 0.8511(5) 0.5086(7) 0.047(2) 1.00000 Uiso N
N2 -0.0102(8) 1.1433(4) -0.0677(7) 0.047(2) 1.00000 Uiso N
N3 0.0013(5) 1.1434(5) 0.5105(8) 0.047(2) 1.00000 Uiso N
N4 -0.0086(8) 0.8550(4) -0.0740(6) 0.047(2) 1.00000 Uiso N
N5 -0.1570(1) 0.997(1) 0.240(1) 0.047(2) 1.00000 Uiso N
N6 0.0895(1) 0.997(1) 0.210(8) 0.047(2) 1.00000 Uiso N
N7 0.1200(1) 0.7564(8) 0.754(2) 0.047(2) 1.00000 Uiso N
N8 0.2286(2) 0.8107(4) 0.753(2) 0.047(2) 1.00000 Uiso N
N9 -0.1164(1) 0.7465(9) 0.730(1) 0.047(2) 1.00000 Uiso N
N10 -0.2270(2) 0.7940(4) 0.729(1) 0.047(2) 1.00000 Uiso N
O1 0.1483(9) 0.9976(9) 0.2031(7) 0.047(2) 1.00000 Uiso O
O2 -0.1254(1) 1.2070(3) 0.2023(8) 0.149(1) 1.00000 Uiso O
O3 0.3726(1) 0.7508(6) 0.777(1) 0.149(1) 1.00000 Uiso O
# 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(7) yes
Fe C2 . . 1.928(7) yes
Fe C3 . . 1.929(7) yes
Fe C4 . . 1.930(9) yes
Fe C5 . . 1.924(15) yes
Fe N6 . . 1.656(16) yes
Mn N1 . . 2.284(7) yes
Mn N2 . 3_545 2.008(7) yes
Mn N3 . 3_546 2.444(7) yes
Mn N4 . 1_556 2.153(6) yes
Mn N7 . . 2.293(8) yes
Mn N9 . . 2.247(8) yes
C1 N1 . . 1.130(9) yes
C2 N2 . . 1.144(9) yes
C3 N3 . . 1.136(10) yes
C4 N4 . . 1.137(9) yes
C5 N5 . . 1.149(3) yes
N6 O1 . . 1.128(18) yes
N7 C6 . . 1.351(12) yes
N7 C8 . . 1.385(11) yes
C6 N8 . . 1.353(5) yes
N8 C7 . . 1.387(10) yes
C7 C8 . . 1.341(4) yes
C6 C9 . . 1.478(10) yes
N9 C10 . . 1.352(13) yes
N9 C12 . . 1.384(12) yes
C10 N10 . . 1.354(5) yes
N10 C11 . . 1.384(11) yes
C11 C12 . . 1.345(6) yes
C10 C13 . . 1.479(9) 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 . . . 175.6(8) yes
Fe C2 N2 . . . 177.1(7) yes
Fe C3 N3 . . . 177.3(8) yes
Fe C4 N4 . . . 174.5(7) yes
Fe C5 N5 . . . 179.8(13) yes
Fe N6 O1 . . . 179(6) yes
C1 Fe C2 . . . 173.2(7) yes
C1 Fe C3 . . . 93.3(6) yes
C1 Fe C4 . . . 86.3(5) yes
C1 Fe C5 . . . 86.6(8) yes
C1 Fe N6 . . . 93.3(17) yes
C2 Fe C3 . . . 86.4(5) yes
C2 Fe C4 . . . 93.3(6) yes
C2 Fe C5 . . . 86.6(7) yes
C2 Fe N6 . . . 93.5(15) yes
C3 Fe C4 . . . 173.2(7) yes
C3 Fe C5 . . . 86.7(8) yes
C3 Fe N6 . . . 93.7(17) yes
C4 Fe C5 . . . 86.5(8) yes
C4 Fe N6 . . . 93.1(16) yes
C5 Fe N6 . . . 179.6(8) yes
Mn N1 C1 . . . 175.6(7) yes
Mn N2 C2 . 3_545 3_545 168.2(8) yes
Mn N3 C3 . 3_546 3_546 174.2(7) yes
Mn N4 C4 . 1_556 1_556 169.5(8) yes
Mn N7 C6 . . . 127.3(7) yes
Mn N7 C8 . . . 127.8(7) yes
Mn N9 C10 . . . 126.6(7) yes
Mn N9 C12 . . . 128.5(7) yes
N1 Mn N2 . . 3_545 95.2(5) yes
N1 Mn N3 . . 3_546 176.9(5) yes
N1 Mn N4 . . 1_556 87.6(3) yes
N1 Mn N7 . . . 89.0(6) yes
N1 Mn N9 . . . 90.8(6) yes
N2 Mn N3 3_545 . 3_546 87.8(4) yes
N2 Mn N4 3_545 . 1_556 177.1(5) yes
N2 Mn N7 3_545 . . 89.6(6) yes
N2 Mn N9 3_545 . . 94.2(6) yes
N3 Mn N4 3_546 . 1_556 89.3(4) yes
N3 Mn N7 3_546 . . 90.4(5) yes
N3 Mn N9 3_546 . . 89.5(5) yes
N4 Mn N7 1_556 . . 90.0(6) yes
N4 Mn N9 1_556 . . 86.1(6) yes
N7 Mn N9 . . . 176.2(3) yes


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

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

_chemical_formula_moiety         Mn(2-MIm)2[Fe(CN)5NO]2H2O
_exptl_crystal_recrystallization_method 'Precipitation method'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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 1572511'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;
_publcif_datablock.id            {a8f3c58c-fddd-4ead-8fcf-ff18d9cf6bd7}

_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                  brown
#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        1.614
#Added by publCIF




_refine_ls_R_I_factor            7.253
#Added by publCIF




_pd_proc_ls_prof_wR_expected     1.228
#Added by publCIF




_reflns_number_gt                ?
#Added by publCIF




_diffrn_reflns_theta_max         ?
#Added by publCIF




_cell_special_details            'C13 Fe2 N10 O'
#Added by publCIF




_exptl_crystal_F_000             904.0
#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    7.162
#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             704
#Added by publCIF





_diffrn_measurement_device_type  'D8 Advanced'
#Added by publCIF




_pd_proc_ls_prof_wR_factor       2.172
#Added by publCIF




_refine_ls_goodness_of_fit_all   1.769
#Added by publCIF




_refine_ls_number_constraints    3
#Added by publCIF




_refine_ls_number_restraints     8
#Added by publCIF




_refine_ls_number_parameters     36
#Added by publCIF




_refine_ls_number_reflns         319
#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      298
#Added by publCIF





_chemical_melting_point          ?
#Added by publCIF




_exptl_crystal_density_diffrn    1.526
#Added by publCIF




_cell_measurement_reflns_used    438
#Added by publCIF                    


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

# 5. CHEMICAL DATA

_chemical_name_systematic        
'Nikel bis-2-methylimidazole Nitrosylpentacyanoferrate (III) dihydrate'
_chemical_name_common            Ni(2-MIm)2[Fe(CN)5NO]2H2O
_chemical_formula_sum            'C26 Fe2 N20 Ni2 O6'
_chemical_formula_weight         917.54


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
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
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

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   19.0005(2)
_cell_length_b                   14.7563(1)
_cell_length_c                   7.1233(5)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     1997.23(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298

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

# 7. EXPERIMENTAL DATA

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5717
_pd_meas_2theta_range_min        5.06290
_pd_meas_2theta_range_max        65.00830
_pd_meas_2theta_range_inc        0.010488


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

# 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
Fe 0.002(1) 1.0007(9) 0.248(6) 0.036(7) 1.00000 Uiso Fe
Ni -0.0083(1) 0.7506(9) 0.751(5) 0.036(7) 1.00000 Uiso Ni
C1 -0.0006(5) 0.904(2) 0.432(4) 0.057(1) 1.00000 Uiso C
C2 -0.0063(4) 1.096(2) 0.067(4) 0.057(1) 1.00000 Uiso C
C3 0.0035(5) 1.094(2) 0.436(4) 0.057(1) 1.00000 Uiso C
C4 -0.010(4) 0.906(2) 0.063(4) 0.057(1) 1.00000 Uiso C
C5 -0.098(1) 1.004(5) 0.268(9) 0.057(1) 1.00000 Uiso C
C6 0.166(1) 0.810(2) 0.762(1) 0.057(1) 1.00000 Uiso C
C7 0.225(2) 0.684(1) 0.768(8) 0.057(1) 1.00000 Uiso C
C8 0.156(1) 0.664(2) 0.764(9) 0.057(1) 1.00000 Uiso C
C9 0.148(1) 0.908(1) 0.756(9) 0.057(1) 1.00000 Uiso C
C10 -0.163(1) 0.816(1) 0.736(9) 0.057(1) 1.00000 Uiso C
C11 -0.222(2) 0.689(2) 0.712(7) 0.057(1) 1.00000 Uiso C
C12 -0.153(1) 0.669(1) 0.716(8) 0.057(1) 1.00000 Uiso C
C13 -0.145(1) 0.913(1) 0.755(1) 0.057(1) 1.00000 Uiso C
N1 0.000(3) 0.849(1) 0.543(3) 0.057(1) 1.00000 Uiso N
N2 -0.004(3) 1.151(1) -0.047(3) 0.057(1) 1.00000 Uiso N
N3 0.008(2) 1.151(1) 0.544(3) 0.057(1) 1.00000 Uiso N
N4 -0.014(2) 0.849(1) -0.043(3) 0.057(1) 1.00000 Uiso N
N5 -0.1589(9) 1.006(3) 0.279(5) 0.057(1) 1.00000 Uiso N
N6 0.0894(8) 0.997(3) 0.232(6) 0.057(1) 1.00000 Uiso N
N7 0.1179(8) 0.743(3) 0.761(8) 0.057(1) 1.00000 Uiso N
N8 0.2326(9) 0.777(2) 0.766(6) 0.057(1) 1.00000 Uiso N
N9 -0.1149(8) 0.748(3) 0.730(7) 0.057(1) 1.00000 Uiso N
N10 -0.229(1) 0.783(2) 0.725(6) 0.057(1) 1.00000 Uiso N
O1 0.1485(7) 0.995(2) 0.220(4) 0.057(1) 1.00000 Uiso O
O2 -0.1237(8) 1.209(1) 0.210(4) 0.071(3) 1.00000 Uiso O
O3 0.3743(7) 0.752(3) 0.766(5) 0.071(3) 1.00000 Uiso O

# 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 . . 1.934(4) yes
Fe C2 . . 1.91(4) yes
Fe C3 . . 1.92(4) yes
Fe C4 . . 1.93(4) yes
Fe C5 . . 1.91(3) yes
Fe N6 . . 1.67(2) yes
Ni N1 . . 2.08(3) yes
Ni N2 . 3_545 2.08(3) yes
Ni N3 . 3_546 2.07(3) yes
Ni N4 . 1_556 2.07(3) yes
Ni N7 . . 2.402(16) yes
Ni N9 . . 2.031(16) yes
C1 N1 . . 1.13(3) yes
C2 N2 . . 1.15(3) yes
C3 N3 . . 1.14(3) yes
C4 N4 . . 1.13(3) yes
C5 N5 . . 1.16(3) yes
N6 O1 . . 1.13(2) yes
N7 C6 . . 1.35(4) yes
N7 C8 . . 1.37(5) yes
C6 N8 . . 1.36(3) yes
N8 C7 . . 1.38(3) yes
C7 C8 . . 1.34(4) yes
C6 C9 . . 1.49(3) yes
N9 C10 . . 1.36(4) yes
N9 C12 . . 1.38(4) yes
C10 N10 . . 1.35(3) yes
N10 C11 . . 1.40(4) yes
C11 C12 . . 1.34(4) yes
C10 C13 . . 1.48(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 . . . 177(4) yes
Fe C2 N2 . . . 173(4) yes
Fe C3 N3 . . . 176(4) yes
Fe C4 N4 . . . 177(4) yes
Fe C5 N5 . . . 180(3) yes
Fe N6 O1 . . . 179(2) yes
C1 Fe C2 . . . 173.8(12) yes
C1 Fe C3 . . . 93(3) yes
C1 Fe C4 . . . 86(2) yes
C1 Fe C5 . . . 87(3) yes
C1 Fe N6 . . . 93(2) yes
C2 Fe C3 . . . 87(2) yes
C2 Fe C4 . . . 94(3) yes
C2 Fe C5 . . . 87(3) yes
C2 Fe N6 . . . 93(2) yes
C3 Fe C4 . . . 174(3) yes
C3 Fe C5 . . . 87(3) yes
C3 Fe N6 . . . 93(3) yes
C4 Fe C5 . . . 87(3) yes
C4 Fe N6 . . . 93(3) yes
C5 Fe N6 . . . 179.6(5) yes
Ni N1 C1 . . . 175(4) yes
Ni N2 C2 . 3_545 3_545 176(4) yes
Ni N3 C3 . 3_546 3_546 175(4) yes
Ni N4 C4 . 1_556 1_556 172(4) yes
Ni N7 C6 . . . 130(2) yes
Ni N7 C8 . . . 125(2) yes
Ni N9 C10 . . . 131(2) yes
Ni N9 C12 . . . 123(2) yes
N1 Ni N2 . . 3_545 89.3(4) yes
N1 Ni N3 . . 3_546 175.4(19) yes
N1 Ni N4 . . 1_556 91.1(8) yes
N1 Ni N7 . . . 89(2) yes
N1 Ni N9 . . . 92(2) yes
N2 Ni N3 3_545 . 3_546 89.5(17) yes
N2 Ni N4 3_545 . 1_556 176.5(19) yes
N2 Ni N7 3_545 . . 83(2) yes
N2 Ni N9 3_545 . . 93(2) yes
N3 Ni N4 3_546 . 1_556 89.9(15) yes
N3 Ni N7 3_546 . . 86.7(19) yes
N3 Ni N9 3_546 . . 92(2) yes
N4 Ni N7 1_556 . . 94(2) yes
N4 Ni N9 1_556 . . 91(2) yes
N7 Ni N9 . . . 175.5(13) yes

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?

_chemical_formula_moiety         Ni(2-MIm)2[Fe(CN)5NO]2H2O
_exptl_crystal_recrystallization_method 'Precipitation method'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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 1437642'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;


_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                  brown
#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        1.892
#Added by publCIF




_refine_ls_R_I_factor            13.219
#Added by publCIF




_pd_proc_ls_prof_wR_expected     2.058
#Added by publCIF




_reflns_number_gt                ?
#Added by publCIF




_diffrn_reflns_theta_max         ?
#Added by publCIF




_cell_special_details            'C13 Co Fe N10 O'
#Added by publCIF




_exptl_crystal_F_000             836.0
#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    12.226
#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             1222
#Added by publCIF





_diffrn_measurement_device_type  'D8 Advanced'
#Added by publCIF




_pd_proc_ls_prof_wR_factor       2.466
#Added by publCIF




_refine_ls_goodness_of_fit_all   1.2
#Added by publCIF




_refine_ls_number_constraints    3
#Added by publCIF




_refine_ls_number_restraints     8
#Added by publCIF




_refine_ls_number_parameters     36
#Added by publCIF




_refine_ls_number_reflns         319
#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      298
#Added by publCIF





_chemical_melting_point          ?
#Added by publCIF




_exptl_crystal_density_diffrn    1.396
#Added by publCIF




_cell_measurement_reflns_used    319
#Added by publCIF                    

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
'Cobalt bis-2-methylimidazole Nitrosylpentacyanoferrate (III) dihydrate'
_chemical_name_common            Co(2-MIm)2[Fe(CN)5NO]2H2O
_chemical_formula_sum            'C26 Co2 Fe2 N20 O6'
_chemical_formula_weight         886.02

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
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
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

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   19.0000(5)
_cell_length_b                   14.9003(5)
_cell_length_c                   7.1784(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     2032.25(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_exptl_crystal_colour            orange

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

# 7. EXPERIMENTAL DATA


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        9530
_pd_meas_2theta_range_min        5.04720
_pd_meas_2theta_range_max        79.99740
_pd_meas_2theta_range_inc        0.007867

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

# 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
Fe 0.0159(7) 0.9993(2) 0.249(1) 0.035(2) 1.00000 Uiso Fe
Co 0.0063(1) 0.7431(2) 0.7362(3) 0.035(2) 1.00000 Uiso Co
C1 0.0153(6) 0.9058(6) 0.4373(8) 0.046(3) 1.00000 Uiso C
C2 0.0048(6) 1.0922(6) 0.0642(8) 0.046(3) 1.00000 Uiso C
C3 0.0163(5) 1.0949(6) 0.4307(8) 0.046(3) 1.00000 Uiso C
C4 0.0032(7) 0.9035(6) 0.0697(7) 0.046(3) 1.00000 Uiso C
C5 -0.0850(2) 1.000(1) 0.271(2) 0.046(3) 1.00000 Uiso C
C6 0.1664(3) 0.8199(5) 0.762(2) 0.046(3) 1.00000 Uiso C
C7 0.2359(4) 0.7036(5) 0.784(1) 0.046(3) 1.00000 Uiso C
C8 0.1693(3) 0.6744(5) 0.772(2) 0.046(3) 1.00000 Uiso C
C9 0.1427(2) 0.9165(5) 0.754(3) 0.046(3) 1.00000 Uiso C
C10 -0.1480(2) 0.8254(5) 0.731(2) 0.046(3) 1.00000 Uiso C
C11 -0.2256(4) 0.7172(6) 0.732(2) 0.046(3) 1.00000 Uiso C
C12 -0.1608(3) 0.6809(5) 0.733(2) 0.046(3) 1.00000 Uiso C
C13 -0.1179(2) 0.9207(4) 0.729(2) 0.046(3) 1.00000 Uiso C
N1 0.0177(5) 0.8493(5) 0.5438(7) 0.046(3) 1.00000 Uiso N
N2 -0.0066(6) 1.1501(5) -0.0338(7) 0.046(3) 1.00000 Uiso N
N3 0.0165(5) 1.1493(5) 0.5419(7) 0.046(3) 1.00000 Uiso N
N4 -0.0045(6) 0.8446(5) -0.0298(6) 0.046(3) 1.00000 Uiso N
N5 -0.1454(2) 1.001(1) 0.2847(9) 0.046(3) 1.00000 Uiso N
N6 0.1027(2) 0.998(1) 0.230(1) 0.046(3) 1.00000 Uiso N
N7 0.1241(2) 0.7470(7) 0.758(2) 0.046(3) 1.00000 Uiso N
N8 0.2351(3) 0.7966(4) 0.7776(1) 0.046(3) 1.00000 Uiso N
N9 -0.1108(2) 0.7483(7) 0.732(2) 0.046(3) 1.00000 Uiso N
N10 -0.2182(3) 0.8096(4) 0.732(2) 0.046(3) 1.00000 Uiso N
O2 -0.1207(3) 1.2096(4) 0.1927(9) 0.155(8) 1.00000 Uiso O
O3 0.3732(1) 0.7513(4) 0.7650(8) 0.155(8) 1.00000 Uiso O

# 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 . . 1.941(9) yes
Fe C2 . . 1.929(9) yes
Fe C3 . . 1.931(9) yes
Fe C4 . . 1.937(9) yes
Fe C5 . . 1.924(14) yes
Fe N6 . . 1.655(14) yes
Co N1 . . 2.112(7) yes
Co N2 . 3_545 2.008(7) yes
Co N3 . 3_546 2.163(7) yes
Co N4 . 1_556 2.270(7) yes
Co N7 . . 2.244(4) yes
Co N9 . . 2.226(4) yes
C1 N1 . . 1.138(10) yes
C2 N2 . . 1.134(11) yes
C3 N3 . . 1.138(10) yes
C4 N4 . . 1.141(10) yes
C5 N5 . . 1.152(6) yes
N6 O1 . . 1.129(5) yes
N7 C6 . . 1.352(11) yes
N7 C8 . . 1.385(11) yes
C6 N8 . . 1.355(8) yes
N8 C7 . . 1.387(10) yes
C7 C8 . . 1.341(10) yes
C6 C9 . . 1.509(10) yes
N9 C10 . . 1.349(11) yes
N9 C12 . . 1.382(10) yes
C10 N10 . . 1.354(7) yes
N10 C11 . . 1.384(11) yes
C11 C12 . . 1.345(10) yes
C10 C13 . . 1.531(9) 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 . . . 176.8(9) yes
Fe C2 N2 . . . 173.4(9) yes
Fe C3 N3 . . . 177.9(9) yes
Fe C4 N4 . . . 177.1(9) yes
Fe C5 N5 . . . 179.5(12) yes
Fe N6 O1 . . . 179.9(13) yes
C1 Fe C2 . . . 173.4(7) yes
C1 Fe C3 . . . 93.4(7) yes
C1 Fe C4 . . . 86.2(5) yes
C1 Fe C5 . . . 86.6(8) yes
C1 Fe N6 . . . 93.1(8) yes
C2 Fe C3 . . . 86.3(5) yes
C2 Fe C4 . . . 93.3(7) yes
C2 Fe C5 . . . 86.8(8) yes
C2 Fe N6 . . . 93.5(8) yes
C3 Fe C4 . . . 173.1(7) yes
C3 Fe C5 . . . 86.8(7) yes
C3 Fe N6 . . . 93.5(8) yes
C4 Fe C5 . . . 86.2(8) yes
C4 Fe N6 . . . 93.5(9) yes
C5 Fe N6 . . . 179.6(7) yes
Co N1 C1 . . . 171.7(8) yes
Co N2 C2 . 3_545 3_545 166.8(8) yes
Co N3 C3 . 3_546 3_546 167.5(8) yes
Co N4 C4 . 1_556 1_556 164.6(8) yes
Co N7 C6 . . . 128.0(6) yes
Co N7 C8 . . . 127.1(6) yes
Co N9 C10 . . . 123.6(6) yes
Co N9 C12 . . . 131.4(6) yes
N1 Co N2 . . 3_545 92.5(5) yes
N1 Co N3 . . 3_546 170.6(6) yes
N1 Co N4 . . 1_556 89.7(4) yes
N1 Co N7 . . . 85.6(5) yes
N1 Co N9 . . . 93.9(5) yes
N2 Co N3 3_545 . 3_546 95.0(4) yes
N2 Co N4 3_545 . 1_556 174.7(5) yes
N2 Co N7 3_545 . . 93.8(6) yes
N2 Co N9 3_545 . . 91.0(6) yes
N3 Co N4 3_546 . 1_556 82.4(4) yes
N3 Co N7 3_546 . . 99.5(5) yes
N3 Co N9 3_546 . . 80.3(5) yes
N4 Co N7 1_556 . . 91.2(5) yes
N4 Co N9 1_556 . . 84.1(5) yes
N7 Co N9 . . . 175.3(3) yes


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

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

_chemical_formula_moiety         Co(2-MIm)2[Fe(CN)5NO]2H2O
_exptl_crystal_recrystallization_method 'Precipitation method'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1437641'
_audit_update_record             
;
2017-09-01 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;


_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                  brown
#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        1.651
#Added by publCIF




_refine_ls_R_I_factor            11.633
#Added by publCIF




_pd_proc_ls_prof_wR_expected     1.794
#Added by publCIF




_reflns_number_gt                ?
#Added by publCIF




_diffrn_reflns_theta_max         ?
#Added by publCIF




_cell_special_details            'C13 Fe2 N10 O'
#Added by publCIF




_exptl_crystal_F_000             832
#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    11.240
#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             1248
#Added by publCIF





_diffrn_measurement_device_type  'D8 Advanced'
#Added by publCIF




_pd_proc_ls_prof_wR_factor       2.137
#Added by publCIF




_refine_ls_goodness_of_fit_all   1.191
#Added by publCIF




_refine_ls_number_constraints    3
#Added by publCIF




_refine_ls_number_restraints     8
#Added by publCIF




_refine_ls_number_parameters     36
#Added by publCIF




_refine_ls_number_reflns         319
#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      298
#Added by publCIF





_chemical_melting_point          ?
#Added by publCIF




_exptl_crystal_density_diffrn    1.363
#Added by publCIF




_cell_measurement_reflns_used    438
#Added by publCIF                    

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
'Iron bis-2-methylimidazole Nitrosylpentacyanoferrate (III) dihydrate'
_chemical_name_common            Fe(2-MIm)2[Fe(CN)5NO]2H2O
_chemical_formula_sum            'C26 Fe4 N20 O6'
_chemical_formula_weight         879.86

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
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

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   19.0271(4)
_cell_length_b                   14.9773(5)
_cell_length_c                   7.2490(1)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     2065.78(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_exptl_crystal_colour            brown

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

# 7. EXPERIMENTAL DATA


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        9530
_pd_meas_2theta_range_min        5.04720
_pd_meas_2theta_range_max        79.99740
_pd_meas_2theta_range_inc        0.007867

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

# 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
Fe1 0.0033(2) 0.9978(2) 0.2212(2) 0.03745 1.00000 Uiso Fe
Fe2 0.0012(5) 0.7438(2) 0.7570(6) 0.03745 1.00000 Uiso Fe
C1 0.0045(2) 0.9026(4) 0.4006(7) 0.05008 1.00000 Uiso C
C2 -0.006(1) 1.0918(4) 0.0410(8) 0.05008 1.00000 Uiso C
C3 0.0005(2) 1.0911(4) 0.4048(6) 0.05008 1.00000 Uiso C
C4 -0.0020(1) 0.9037(4) 0.0406(8) 0.05008 1.00000 Uiso C
C5 -0.0976(2) 0.997(1) 0.233(1) 0.05008 1.00000 Uiso C
C6 0.1627(2) 0.8185(5) 0.754(2) 0.05008 1.00000 Uiso C
C7 0.2317(3) 0.7020(4) 0.754(2) 0.05008 1.00000 Uiso C
C8 0.1648(2) 0.6736(5) 0.754(2) 0.05008 1.00000 Uiso C
C9 0.1376(2) 0.9118(4) 0.750(2) 0.05008 1.00000 Uiso C
C10 -0.1582(2) 0.8185(5) 0.752(2) 0.05008 1.00000 Uiso C
C11 -0.2273(3) 0.7021(5) 0.744(3) 0.05008 1.00000 Uiso C
C12 -0.1603(2) 0.6738(5) 0.746(2) 0.05008 1.00000 Uiso C
C13 -0.1329(2) 0.9118(4) 0.760(2) 0.05008 1.00000 Uiso C
N1 -0.0004(8) 0.8508(4) 0.5137(7) 0.05008 1.00000 Uiso N
N2 -0.0094(7) 1.1468(4) -0.0654(5) 0.05008 1.00000 Uiso N
N3 0.002(1) 1.1447(4) 0.5165(7) 0.05008 1.00000 Uiso N
N4 0.0012(9) 0.8451(3) -0.0585(6) 0.05008 1.00000 Uiso N
N5 -0.1580(2) 0.997(1) 0.241(1) 0.05008 1.00000 Uiso N
N6 0.0903(2) 0.998(1) 0.210(8) 0.05008 1.00000 Uiso N
N7 0.1200(2) 0.7464(9) 0.754(3) 0.05008 1.00000 Uiso N
N8 0.2313(2) 0.7945(4) 0.754(2) 0.05008 1.00000 Uiso N
N9 -0.1155(2) 0.7465(9) 0.750(3) 0.05008 1.00000 Uiso N
N10 -0.2268(2) 0.7945(4) 0.749(2) 0.05008 1.00000 Uiso N
O2 -0.1261(5) 1.2075(2) 0.213(1) 0.125(6) 1.00000 Uiso O
O3 0.3690(4) 0.7505(5) 0.7616(2) 0.125(6) 1.00000 Uiso O


# 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
Fe1 C1 . . 1.930(6) yes
Fe1 C2 . . 1.929(7) yes
Fe1 C3 . . 1.931(6) yes
Fe1 C4 . . 1.926(6) yes
Fe1 C5 . . 1.922(5) yes
Fe1 N6 . . 1.657(6) yes
Fe2 N1 . . 2.383(7) yes
Fe2 N2 . 3_545 2.016(7) yes
Fe2 N3 . 3_546 2.214(7) yes
Fe2 N4 . 1_556 2.023(6) yes
Fe2 N7 . . 2.261(10) yes
Fe2 N9 . . 2.221(10) yes
C1 N1 . . 1.133(8) yes
C2 N2 . . 1.130(8) yes
C3 N3 . . 1.141(8) yes
C4 N4 . . 1.136(7) yes
C5 N5 . . 1.151(5) yes
N6 O1 . . 1.128(5) yes
N7 C6 . . 1.351(13) yes
N7 C8 . . 1.384(13) yes
C6 N8 . . 1.354(6) yes
N8 C7 . . 1.385(8) yes
C7 C8 . . 1.342(7) yes
C6 C9 . . 1.477(9) yes
N9 C10 . . 1.350(13) yes
N9 C12 . . 1.383(13) yes
C10 N10 . . 1.354(6) yes
N10 C11 . . 1.384(10) yes
C11 C12 . . 1.344(7) yes
C10 C13 . . 1.479(9) 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
Fe1 C1 N1 . . . 173.2(7) yes
Fe1 C2 N2 . . . 178.0(6) yes
Fe1 C3 N3 . . . 176.6(6) yes
Fe1 C4 N4 . . . 172.9(6) yes
Fe1 C5 N5 . . . 179.5(5) yes
Fe1 N6 O1 . . . 179.8(5) yes
C1 Fe1 C2 . . . 175.4(6) yes
C1 Fe1 C3 . . . 94.0(4) yes
C1 Fe1 C4 . . . 85.3(4) yes
C1 Fe1 C5 . . . 88.7(5) yes
C1 Fe1 N6 . . . 91.3(15) yes
C2 Fe1 C3 . . . 86.3(4) yes
C2 Fe1 C4 . . . 94.0(5) yes
C2 Fe1 C5 . . . 86.7(7) yes
C2 Fe1 N6 . . . 93.3(15) yes
C3 Fe1 C4 . . . 175.4(5) yes
C3 Fe1 C5 . . . 86.9(5) yes
C3 Fe1 N6 . . . 93.4(16) yes
C4 Fe1 C5 . . . 88.5(5) yes
C4 Fe1 N6 . . . 91.2(14) yes
C5 Fe1 N6 . . . 179.6(5) yes
Fe2 N1 C1 . . . 174.4(7) yes
Fe2 N2 C2 . 3_545 3_545 172.3(7) yes
Fe2 N3 C3 . 3_546 3_546 176.0(6) yes
Fe2 N4 C4 . 1_556 1_556 176.0(6) yes
Fe2 N7 C6 . . . 127.9(9) yes
Fe2 N7 C8 . . . 127.0(8) yes
Fe2 N9 C10 . . . 128.0(9) yes
Fe2 N9 C12 . . . 127.0(8) yes
N1 Fe2 N2 . . 3_545 88.6(4) yes
N1 Fe2 N3 . . 3_546 177.7(5) yes
N1 Fe2 N4 . . 1_556 89.1(3) yes
N1 Fe2 N7 . . . 89.7(7) yes
N1 Fe2 N9 . . . 87.6(7) yes
N2 Fe2 N3 3_545 . 3_546 91.7(4) yes
N2 Fe2 N4 3_545 . 1_556 175.0(5) yes
N2 Fe2 N7 3_545 . . 85.9(7) yes
N2 Fe2 N9 3_545 . . 94.3(7) yes
N3 Fe2 N4 3_546 . 1_556 90.7(4) yes
N3 Fe2 N7 3_546 . . 92.6(8) yes
N3 Fe2 N9 3_546 . . 90.1(5) yes
N4 Fe2 N7 1_556 . . 89.6(7) yes
N4 Fe2 N9 1_556 . . 90.1(8) yes
N7 Fe2 N9 . . . 177.2(5) yes


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

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

_chemical_formula_moiety         Fe(2-MIm)2[Fe(CN)5NO]2H2O
_exptl_crystal_recrystallization_method 'Precipitation method'
_exptl_crystal_preparation       'Magnetic properties'
