#------------------------------------------------------------------------------
#$Date: 2016-11-08 22:08:47 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188246 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/07/7040781.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7040781
loop_
_publ_author_name
'Ohmagari, Hitomi'
'Ohtani, Ryo'
'Nakaya, Manabu'
'Ohba, Masaaki'
'Nakamura, Masaaki'
'Lindoy, Leonard F.'
'Sato, Osamu'
'Hayami, Shinya'
_publ_section_title
;
 Water-dependent charge-transfer-induced spin transition of Prussian blue
 analogues.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16784
_journal_page_last               16788
_journal_paper_doi               10.1039/c6dt03474h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C4.69 Co Fe0.78 N4.69 Na0.46 O1.31'
_chemical_formula_sum            'C4.69 Co Fe0.78 N4.69 Na0.46 O1.31'
_chemical_formula_weight         256.05
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-03-03
_audit_creation_method           'by CrystalStructure 4.1'
_audit_update_record
;
2016-05-12 deposited with the CCDC.
2016-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.3323
_cell_length_b                   10.3323
_cell_length_c                   10.3323
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      25.08
_cell_volume                     1103.039
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1856
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         39.840
_diffrn_reflns_theta_min         3.415
_diffrn_standards_decay_%        -0.574
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.529
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             495.16
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_number_parameters     13
_refine_ls_number_reflns         217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0655P)²+4.2823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                153
_reflns_number_total             217
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6dt03474h1.cif
_cod_data_source_block           global
_cod_depositor_comments          'Adding full bibliography for 7040781.cif.'
_cod_original_cell_volume        1103.0394
_cod_database_code               7040781
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +Y,+Z,+X
3 +Z,+X,+Y
4 +X,+Y,-Z
5 +Y,+Z,-X
6 +Z,+X,-Y
7 +Y,-Z,-X
8 +Z,-X,-Y
9 -Z,+X,-Y
10 -X,+Y,-Z
11 -Y,+Z,-X
12 +X,-Y,-Z
13 +Y,+X,+Z
14 +Z,+Y,+X
15 +X,+Z,+Y
16 +Y,+X,-Z
17 +Z,+Y,-X
18 +X,+Z,-Y
19 -Z,+Y,-X
20 -X,+Z,-Y
21 +X,-Z,-Y
22 +Y,-X,-Z
23 +Z,-Y,-X
24 -Y,+X,-Z
25 -X,-Y,-Z
26 -Y,-Z,-X
27 -Z,-X,-Y
28 -X,-Y,+Z
29 -Y,-Z,+X
30 -Z,-X,+Y
31 -Y,+Z,+X
32 -Z,+X,+Y
33 +Z,-X,+Y
34 +X,-Y,+Z
35 +Y,-Z,+X
36 -X,+Y,+Z
37 -Y,-X,-Z
38 -Z,-Y,-X
39 -X,-Z,-Y
40 -Y,-X,+Z
41 -Z,-Y,+X
42 -X,-Z,+Y
43 +Z,-Y,+X
44 +X,-Z,+Y
45 -X,+Z,+Y
46 -Y,+X,+Z
47 -Z,+Y,+X
48 +Y,-X,+Z
49 +X,1/2+Y,1/2+Z
50 +Y,1/2+Z,1/2+X
51 +Z,1/2+X,1/2+Y
52 +X,1/2+Y,1/2-Z
53 +Y,1/2+Z,1/2-X
54 +Z,1/2+X,1/2-Y
55 +Y,1/2-Z,1/2-X
56 +Z,1/2-X,1/2-Y
57 -Z,1/2+X,1/2-Y
58 -X,1/2+Y,1/2-Z
59 -Y,1/2+Z,1/2-X
60 +X,1/2-Y,1/2-Z
61 +Y,1/2+X,1/2+Z
62 +Z,1/2+Y,1/2+X
63 +X,1/2+Z,1/2+Y
64 +Y,1/2+X,1/2-Z
65 +Z,1/2+Y,1/2-X
66 +X,1/2+Z,1/2-Y
67 -Z,1/2+Y,1/2-X
68 -X,1/2+Z,1/2-Y
69 +X,1/2-Z,1/2-Y
70 +Y,1/2-X,1/2-Z
71 +Z,1/2-Y,1/2-X
72 -Y,1/2+X,1/2-Z
73 -X,1/2-Y,1/2-Z
74 -Y,1/2-Z,1/2-X
75 -Z,1/2-X,1/2-Y
76 -X,1/2-Y,1/2+Z
77 -Y,1/2-Z,1/2+X
78 -Z,1/2-X,1/2+Y
79 -Y,1/2+Z,1/2+X
80 -Z,1/2+X,1/2+Y
81 +Z,1/2-X,1/2+Y
82 +X,1/2-Y,1/2+Z
83 +Y,1/2-Z,1/2+X
84 -X,1/2+Y,1/2+Z
85 -Y,1/2-X,1/2-Z
86 -Z,1/2-Y,1/2-X
87 -X,1/2-Z,1/2-Y
88 -Y,1/2-X,1/2+Z
89 -Z,1/2-Y,1/2+X
90 -X,1/2-Z,1/2+Y
91 +Z,1/2-Y,1/2+X
92 +X,1/2-Z,1/2+Y
93 -X,1/2+Z,1/2+Y
94 -Y,1/2+X,1/2+Z
95 -Z,1/2+Y,1/2+X
96 +Y,1/2-X,1/2+Z
97 1/2+X,+Y,1/2+Z
98 1/2+Y,+Z,1/2+X
99 1/2+Z,+X,1/2+Y
100 1/2+X,+Y,1/2-Z
101 1/2+Y,+Z,1/2-X
102 1/2+Z,+X,1/2-Y
103 1/2+Y,-Z,1/2-X
104 1/2+Z,-X,1/2-Y
105 1/2-Z,+X,1/2-Y
106 1/2-X,+Y,1/2-Z
107 1/2-Y,+Z,1/2-X
108 1/2+X,-Y,1/2-Z
109 1/2+Y,+X,1/2+Z
110 1/2+Z,+Y,1/2+X
111 1/2+X,+Z,1/2+Y
112 1/2+Y,+X,1/2-Z
113 1/2+Z,+Y,1/2-X
114 1/2+X,+Z,1/2-Y
115 1/2-Z,+Y,1/2-X
116 1/2-X,+Z,1/2-Y
117 1/2+X,-Z,1/2-Y
118 1/2+Y,-X,1/2-Z
119 1/2+Z,-Y,1/2-X
120 1/2-Y,+X,1/2-Z
121 1/2-X,-Y,1/2-Z
122 1/2-Y,-Z,1/2-X
123 1/2-Z,-X,1/2-Y
124 1/2-X,-Y,1/2+Z
125 1/2-Y,-Z,1/2+X
126 1/2-Z,-X,1/2+Y
127 1/2-Y,+Z,1/2+X
128 1/2-Z,+X,1/2+Y
129 1/2+Z,-X,1/2+Y
130 1/2+X,-Y,1/2+Z
131 1/2+Y,-Z,1/2+X
132 1/2-X,+Y,1/2+Z
133 1/2-Y,-X,1/2-Z
134 1/2-Z,-Y,1/2-X
135 1/2-X,-Z,1/2-Y
136 1/2-Y,-X,1/2+Z
137 1/2-Z,-Y,1/2+X
138 1/2-X,-Z,1/2+Y
139 1/2+Z,-Y,1/2+X
140 1/2+X,-Z,1/2+Y
141 1/2-X,+Z,1/2+Y
142 1/2-Y,+X,1/2+Z
143 1/2-Z,+Y,1/2+X
144 1/2+Y,-X,1/2+Z
145 1/2+X,1/2+Y,+Z
146 1/2+Y,1/2+Z,+X
147 1/2+Z,1/2+X,+Y
148 1/2+X,1/2+Y,-Z
149 1/2+Y,1/2+Z,-X
150 1/2+Z,1/2+X,-Y
151 1/2+Y,1/2-Z,-X
152 1/2+Z,1/2-X,-Y
153 1/2-Z,1/2+X,-Y
154 1/2-X,1/2+Y,-Z
155 1/2-Y,1/2+Z,-X
156 1/2+X,1/2-Y,-Z
157 1/2+Y,1/2+X,+Z
158 1/2+Z,1/2+Y,+X
159 1/2+X,1/2+Z,+Y
160 1/2+Y,1/2+X,-Z
161 1/2+Z,1/2+Y,-X
162 1/2+X,1/2+Z,-Y
163 1/2-Z,1/2+Y,-X
164 1/2-X,1/2+Z,-Y
165 1/2+X,1/2-Z,-Y
166 1/2+Y,1/2-X,-Z
167 1/2+Z,1/2-Y,-X
168 1/2-Y,1/2+X,-Z
169 1/2-X,1/2-Y,-Z
170 1/2-Y,1/2-Z,-X
171 1/2-Z,1/2-X,-Y
172 1/2-X,1/2-Y,+Z
173 1/2-Y,1/2-Z,+X
174 1/2-Z,1/2-X,+Y
175 1/2-Y,1/2+Z,+X
176 1/2-Z,1/2+X,+Y
177 1/2+Z,1/2-X,+Y
178 1/2+X,1/2-Y,+Z
179 1/2+Y,1/2-Z,+X
180 1/2-X,1/2+Y,+Z
181 1/2-Y,1/2-X,-Z
182 1/2-Z,1/2-Y,-X
183 1/2-X,1/2-Z,-Y
184 1/2-Y,1/2-X,+Z
185 1/2-Z,1/2-Y,+X
186 1/2-X,1/2-Z,+Y
187 1/2+Z,1/2-Y,+X
188 1/2+X,1/2-Z,+Y
189 1/2-X,1/2+Z,+Y
190 1/2-Y,1/2+X,+Z
191 1/2-Z,1/2+Y,+X
192 1/2+Y,1/2-X,+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
Co1 Co 0.5 1.0 0.5 0.0186(4) Uani 0.9998 4 d
Fe1 Fe 0.5 0.5 0.5 0.0152(4) Uani 0.781 4 d
Na1 Na 0.75 0.75 0.75 0.084(15) Uani 0.2304 8 d
O2 O 0.5 1.0 0.725(6) 0.062(17) Uani 0.219 24 d
N1 N 0.5 0.7991(15) 0.5 0.037(2) Uani 0.781 24 d
C1 C 0.5 0.6872(6) 0.5 0.0237(10) Uani 0.781 24 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Na Na 0.0362 0.0249
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Co1 N1 180.000 yes . 12_576
N1 Co1 N1 90.000 yes . 51_554
N1 Co1 N1 90.000 yes . 54_556
N1 Co1 N1 90.000 yes . 146_455
N1 Co1 N1 90.000 yes . 155_656
N1 Co1 N1 90.000 yes 12_576 51_554
N1 Co1 N1 90.000 yes 12_576 54_556
N1 Co1 N1 90.000 yes 12_576 146_455
N1 Co1 N1 90.000 yes 12_576 155_656
N1 Co1 N1 180.000 yes 51_554 54_556
N1 Co1 N1 90.000 yes 51_554 146_455
N1 Co1 N1 90.000 yes 51_554 155_656
N1 Co1 N1 90.000 yes 54_556 146_455
N1 Co1 N1 90.000 yes 54_556 155_656
N1 Co1 N1 180.000 yes 146_455 155_656
C1 Fe1 C1 90.000 yes . 2_555
C1 Fe1 C1 90.000 yes . 3_555
C1 Fe1 C1 90.000 yes . 6_556
C1 Fe1 C1 90.000 yes . 11_656
C1 Fe1 C1 180.000 yes . 12_566
C1 Fe1 C1 90.000 yes 2_555 3_555
C1 Fe1 C1 90.000 yes 2_555 6_556
C1 Fe1 C1 180.000 yes 2_555 11_656
C1 Fe1 C1 90.000 yes 2_555 12_566
C1 Fe1 C1 180.000 yes 3_555 6_556
C1 Fe1 C1 90.000 yes 3_555 11_656
C1 Fe1 C1 90.000 yes 3_555 12_566
C1 Fe1 C1 90.000 yes 6_556 11_656
C1 Fe1 C1 90.000 yes 6_556 12_566
C1 Fe1 C1 90.000 yes 11_656 12_566
Co1 N1 C1 180.000 yes . .
Fe1 C1 O2 180.000 yes . 69_566
Fe1 C1 N1 180.000 yes . .
O2 C1 N1 0.000 yes 69_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Co1 N1 2.076(15) yes .
Co1 N1 2.076(15) yes 12_576
Co1 N1 2.076(15) yes 51_554
Co1 N1 2.076(15) yes 54_556
Co1 N1 2.076(15) yes 146_455
Co1 N1 2.076(15) yes 155_656
Fe1 C1 1.934(6) yes .
Fe1 C1 1.934(6) yes 2_555
Fe1 C1 1.934(6) yes 3_555
Fe1 C1 1.934(6) yes 6_556
Fe1 C1 1.934(6) yes 11_656
Fe1 C1 1.934(6) yes 12_566
O2 C1 0.91(6) yes 54_556
N1 C1 1.156(17) yes .
