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# available by email and via the online contents pages for that issue.       #
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# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#           Copyright International Union of Crystallography, 1998           #
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data_longridge2
_audit_creation_method     'manual editing of jr9603.cif'
_journal_date_recd_electronic     98-04-16
_journal_date_accepted     98-06-03
_journal_name_full     ?
_journal_year     1998
_journal_volume     C54
_journal_issue     JUL98
_journal_paper_category     CM
_publ_contact_author_name     'John J. Longridge'
_publ_contact_author_address
;
Department of Chemistry
The University of Cambridge
Lensfield Road
Cambridge CB2 1EW
;
_publ_contact_author_email     'jjl22@cus.cam.ac.uk'
_publ_contact_author_phone     '(01223) 336319'
_publ_section_title
;
Tetrasodium Hexacyanoferrate(II) Decahydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Longridge, John J.'
;
Department of Chemistry,
The University of Cambridge,
Lensfield Road,
Cambridge CB2 1EW.
;
    'Rawson, Jeremy M.'
;
Department of Chemistry,
The University of Cambridge,
Lensfield Road,
Cambridge CB2 1EW.
;
    'Davies, John E.'
;
Department of Chemistry,
The University of Cambridge,
Lensfield Road,
Cambridge CB2 1EW.
;
_publ_section_synopsis
;
The title compound crystallises with the Fe atom lying on an inversion centre
and the cyano groups in a regular octahedral arrangement around it. The water
molecules form a hydrogen-bonded network and are arranged around the Na atoms.
;
_publ_section_abstract
;
The title compound, tetrasodium hexacyanoferrate(II) decahydrate,
Na~4~[Fe(CN)~6~].10H~2~O, crystallises in the monoclinic space group P2~1~/n.
The Fe atom lies on an inversion centre.  The cyano
groups take up a regular octahedral arrangement around the Fe atom.
The water molecules form a hydrogen-bonded network and are arranged around Na
atoms with Na-O distances in the range 2.306(2)--2.493(2)\%A.
;
_publ_section_acknowledgements
;
The authors would like to thank the University of Cambridge, the EPSRC
and the Newton Trust for a studentship (JJL).
;
_publ_section_references
;
Molecular Structure Corporation (1985). TEXSAN. TEXRAY Structure Analysis
Package. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
Molecular Strucure Corporation (1988). MSC/AFC Diffractometer Control Software.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta
Cryst. A24, 351-359.
Sheldrick, G.M. (1997a). SHELXS97. Program for the Solution of
Crystal Structures. University of G\"ottingen, Germany.
Sheldrick, G.M. (1997b). SHELXL97. Program for the Refinement of
Crystal Structures. University of G\"ottingen, Germany.
Siemens (1994). XP. Molecular Graphics Program. Version 5.03.
Siemens Analytical X-ray Instruments Inc.,  Madison, Wisconsin, USA.
;
_publ_section_exptl_prep
;
The synthesis of sodium hexacyanoferrate(II) decahydrate was carried out by
reaction of aqueous solutions of [Na][NMe~4~][Fe(CN)~5~(NO)].2.5H~2~O and NaOH
in a 1:1 molar ratio.  The resulting dark-yellow solution was filtered and the
yellow filtrate slowly evaporated.  Crystals suitable for x-ray diffraction
formed over the course of 24 h.
;
_publ_section_exptl_refinement
;
The Fe atom sits on a special position with an occupancy of 0.5.  All
non-H atoms were refined anisotropically.  H atoms associated with water
molecules were located in the difference map during subsequent cycles of
least squares.  Their positions were restrained with equivalent O---H
distances and refined with a fixed displacement parameter of U~H~ = 0.08\%A^2^.
The maximum peak and hole in the electron density map are located less than
1\%A from Fe1.
;
data_qb0040
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
;
_chemical_name_common     'Sodium Hexacyanoferrate(II) Decahydrate'
_chemical_formula_moiety     'Fe C6 N6, Na4, 10(H2 O)'
_chemical_formula_sum     'C6 H20 Fe N6 Na4 O10'
_chemical_formula_iupac     'Na4 [Fe1 (C1 N1)6], 10H2 O1'
_chemical_formula_weight     484.08
_symmetry_cell_setting     'monoclinic'
_symmetry_space_group_name_H-M     'P 21/n'
loop_
    _symmetry_equiv_pos_as_xyz
    '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     8.995(2)
_cell_length_b     11.350(4)
_cell_length_c     9.724(3)
_cell_angle_alpha     90.00
_cell_angle_beta     97.69(3)
_cell_angle_gamma     90.00
_cell_volume     983.8(5)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     20
_cell_measurement_theta_max     30
_cell_measurement_temperature     160(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     'clear yellow'
_exptl_crystal_size_max      .3
_exptl_crystal_size_mid      .1
_exptl_crystal_size_min      .1
_exptl_crystal_density_diffrn     1.634
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     496
_exptl_absorpt_coefficient_mu      .910
_exptl_absorpt_correction_type     'empirical \y scans (North et al., 1968)'
_exptl_absorpt_correction_T_min      .887
_exptl_absorpt_correction_T_max      .913
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     160(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku AFC-7R diffractometer'
_diffrn_measurement_method     \w-2\q
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2402
_diffrn_reflns_av_R_equivalents      .0095
_diffrn_reflns_av_sigmaI/netI      .0103
_diffrn_reflns_theta_min     2.77
_diffrn_reflns_theta_max     27.52
_diffrn_reflns_theta_full     27.52
_diffrn_measured_fraction_theta_max      .950
_diffrn_measured_fraction_theta_full      .950
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     3
_diffrn_standards_interval_count     200
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%      .6
_reflns_number_total     2264
_reflns_number_gt     2149
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0564
_refine_ls_R_factor_gt      .0549
_refine_ls_wR_factor_ref      .1605
_refine_ls_goodness_of_fit_ref     1.141
_refine_ls_restrained_S_all     1.129
_refine_ls_number_reflns     2264
_refine_ls_number_parameters     154
_refine_ls_number_restraints     45
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme
         'calc w=1/[\s^2^(Fo^2^)+(0.1232P)^2^+0.3960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max      .000
_refine_ls_shift/su_mean      .000
_refine_diff_density_max     1.922
_refine_diff_density_min     -2.268
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe'  .3463  .8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Na' 'Na'  .0362  .0249
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988)
;
_computing_cell_refinement     'MSC/AFC Diffractometer Control Software'
_computing_data_reduction
;
TEXSAN PROCESS (Molecular Structure Corporation, 1985)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997b)'
_computing_molecular_graphics     'XP (Siemens, 1994)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Fe1 1 0 1  .0084(2) Uani d S 1 . . Fe
    Na1  .50907(11)  .13980(8) 1.09450(9)  .0185(3) Uani d . 1 . . Na
    Na2  .89904(10)  .37128(8) 1.21657(9)  .0171(3) Uani d . 1 . . Na
    C1  .7997(2)  -.01740(18) 1.0419(2)  .0110(4) Uani d . 1 . . C
    N1  .6788(2)  -.02885(18) 1.0696(2)  .0166(4) Uani d . 1 . . N
    C2  .9306(3)  -.01004(16)  .8075(3)  .0130(4) Uani d . 1 . . C
    N2  .8896(2)  -.01832(19)  .6897(2)  .0180(5) Uani d . 1 . . N
    C3  .9777(2)  .1677(2)  .99877(17)  .0124(4) Uani d . 1 . . C
    N3  .9687(3)  .26941(19) 1.00269(19)  .0202(4) Uani d . 1 . . N
    O1  .8170(2)  .23149(18)  .6226(2)  .0353(5) Uani d D 1 . . O
    O2  .5969(2)  .22277(15)  .88523(18)  .0228(4) Uani d D 1 . . O
    O3  .7965(2)  -.00467(15) 1.3923(2)  .0232(5) Uani d D 1 . . O
    O4  .55550(19)  -.03612(15)  .69668(17)  .0193(3) Uani d D 1 . . O
    O5  .7105(2)  .22276(15) 1.26535(17)  .0234(4) Uani d D 1 . . O
    H7  .647(3)  -.035(5)  .709(6)  .080 Uiso d D 1 . . H
    H9  .753(5)  .165(3) 1.302(5)  .080 Uiso d D 1 . . H
    H2  .726(3)  .242(5)  .610(6)  .080 Uiso d D 1 . . H
    H10  .668(5)  .254(4) 1.325(4)  .080 Uiso d D 1 . . H
    H1  .821(6)  .161(2)  .641(5)  .080 Uiso d D 1 . . H
    H8  .548(6)  -.089(4)  .638(4)  .080 Uiso d D 1 . . H
    H3  .598(6)  .293(2)  .869(6)  .080 Uiso d D 1 . . H
    H4  .685(3)  .203(5)  .886(5)  .080 Uiso d D 1 . . H
    H5  .872(5)  -.011(4) 1.356(6)  .080 Uiso d D 1 . . H
    H6  .817(7)  -.010(4) 1.477(3)  .080 Uiso d D 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Fe1  .0118(3)  .0091(3)  .0035(3)  -.00009(11)  -.00172(19)  -.00031(11)
    Na1  .0242(5)  .0171(5)  .0131(5)  .0003(3)  -.0021(3)  -.0004(3)
    Na2  .0223(5)  .0160(5)  .0121(4)  -.0002(3)  -.0008(3)  -.0012(3)
    C1  .0160(10)  .0106(8)  .0052(9)  .0007(7)  -.0034(7)  -.0005(7)
    N1  .0186(10)  .0180(8)  .0123(9)  -.0017(7)  -.0008(7)  -.0015(7)
    C2  .0154(10)  .0107(9)  .0127(11)  .0000(7)  .0016(8)  .0002(7)
    N2  .0228(11)  .0221(9)  .0080(10)  -.0002(7)  -.0024(8)  .0003(7)
    C3  .0131(8)  .0179(11)  .0057(9)  -.0008(7)  -.0003(6)  -.0005(6)
    N3  .0305(10)  .0151(10)  .0148(9)  .0017(8)  .0022(7)  .0006(6)
    O1  .0287(10)  .0214(10)  .0530(13)  -.0017(7)  -.0051(9)  .0121(8)
    O2  .0259(9)  .0197(8)  .0216(9)  -.0029(7)  -.0007(7)  .0040(6)
    O3  .0248(10)  .0357(12)  .0084(9)  -.0040(6)  -.0008(8)  -.0012(5)
    O4  .0204(8)  .0195(8)  .0173(8)  .0005(7)  .0000(6)  -.0040(7)
    O5  .0328(9)  .0208(8)  .0162(8)  -.0041(7)  .0019(7)  -.0028(6)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 C2 3_757 1.896(3) ?
    Fe1 C2 . 1.896(3) ?
    Fe1 C1 3_757 1.910(2) ?
    Fe1 C1 . 1.910(2) ?
    Fe1 C3 3_757 1.914(2) ?
    Fe1 C3 . 1.914(2) ?
    Na1 O1 4_566 2.306(2) ?
    Na1 O2 . 2.466(2) ?
    Na1 O5 . 2.475(2) ?
    Na1 N1 . 2.481(2) ?
    Na1 O4 3_657 2.482(2) ?
    Na1 N1 3_657 2.504(2) ?
    Na1 Na2 2_647 3.5973(16) ?
    Na1 Na1 3_657 3.660(2) ?
    Na1 Na2 4_565 3.6780(17) ?
    Na2 O4 4_666 2.365(2) ?
    Na2 O3 2_657 2.387(2) ?
    Na2 O5 . 2.482(2) ?
    Na2 O2 4_666 2.493(2) ?
    Na2 N3 . 2.531(2) ?
    Na2 N1 2_657 2.547(2) ?
    Na2 Na1 2_657 3.5973(16) ?
    Na2 Na1 4_666 3.6780(17) ?
    C1 N1 . 1.162(3) ?
    N1 Na1 3_657 2.504(2) ?
    N1 Na2 2_647 2.547(2) ?
    C2 N2 . 1.160(3) ?
    C3 N3 . 1.158(3) ?
    O1 Na1 4_665 2.306(2) ?
    O2 Na2 4_565 2.493(2) ?
    O3 Na2 2_647 2.387(2) ?
    O4 Na2 4_565 2.365(2) ?
    O4 Na1 3_657 2.482(2) ?
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_3
    _geom_angle
    _geom_angle_publ_flag
    C2 Fe1 C2 3_757 . 180.0 ?
    C2 Fe1 C1 3_757 3_757 90.53(10) ?
    C2 Fe1 C1 . 3_757 89.47(10) ?
    C2 Fe1 C1 3_757 . 89.47(10) ?
    C2 Fe1 C1 . . 90.53(10) ?
    C1 Fe1 C1 3_757 . 180.0 ?
    C2 Fe1 C3 3_757 3_757 91.90(8) ?
    C2 Fe1 C3 . 3_757 88.10(8) ?
    C1 Fe1 C3 3_757 3_757 90.17(9) ?
    C1 Fe1 C3 . 3_757 89.83(9) ?
    C2 Fe1 C3 3_757 . 88.10(8) ?
    C2 Fe1 C3 . . 91.90(8) ?
    C1 Fe1 C3 3_757 . 89.83(9) ?
    C1 Fe1 C3 . . 90.17(9) ?
    C3 Fe1 C3 3_757 . 180.0 ?
    O1 Na1 O2 4_566 . 100.58(8) ?
    O1 Na1 O5 4_566 . 99.91(8) ?
    O2 Na1 O5 . . 97.02(7) ?
    O1 Na1 N1 4_566 . 168.80(8) ?
    O2 Na1 N1 . . 86.85(7) ?
    O5 Na1 N1 . . 87.37(7) ?
    O1 Na1 O4 4_566 3_657 86.70(8) ?
    O2 Na1 O4 . 3_657 172.71(7) ?
    O5 Na1 O4 . 3_657 82.04(6) ?
    N1 Na1 O4 . 3_657 85.89(7) ?
    O1 Na1 N1 4_566 3_657 86.66(8) ?
    O2 Na1 N1 . 3_657 85.95(7) ?
    O5 Na1 N1 . 3_657 172.12(8) ?
    N1 Na1 N1 . 3_657 85.50(7) ?
    O4 Na1 N1 3_657 3_657 94.08(7) ?
    O1 Na1 Na2 4_566 2_647 126.92(7) ?
    O2 Na1 Na2 . 2_647 131.90(6) ?
    O5 Na1 Na2 . 2_647 83.22(5) ?
    N1 Na1 Na2 . 2_647 45.06(5) ?
    O4 Na1 Na2 3_657 2_647 40.84(4) ?
    N1 Na1 Na2 3_657 2_647 89.36(6) ?
    O1 Na1 Na1 4_566 3_657 128.68(7) ?
    O2 Na1 Na1 . 3_657 85.09(6) ?
    O5 Na1 Na1 . 3_657 130.28(6) ?
    N1 Na1 Na1 . 3_657 43.00(5) ?
    O4 Na1 Na1 3_657 3_657 90.01(6) ?
    N1 Na1 Na1 3_657 3_657 42.51(5) ?
    Na2 Na1 Na1 2_647 3_657 60.90(4) ?
    O1 Na1 Na2 4_566 4_565 91.97(7) ?
    O2 Na1 Na2 . 4_565 42.41(5) ?
    O5 Na1 Na2 . 4_565 139.36(6) ?
    N1 Na1 Na2 . 4_565 87.89(6) ?
    O4 Na1 Na2 3_657 4_565 137.74(5) ?
    N1 Na1 Na2 3_657 4_565 43.72(5) ?
    Na2 Na1 Na2 2_647 4_565 119.61(3) ?
    Na1 Na1 Na2 3_657 4_565 58.71(3) ?
    O4 Na2 O3 4_666 2_657 84.74(7) ?
    O4 Na2 O5 4_666 . 169.29(7) ?
    O3 Na2 O5 2_657 . 90.20(8) ?
    O4 Na2 O2 4_666 4_666 90.71(7) ?
    O3 Na2 O2 2_657 4_666 164.37(7) ?
    O5 Na2 O2 . 4_666 91.68(7) ?
    O4 Na2 N3 4_666 . 94.51(7) ?
    O3 Na2 N3 2_657 . 98.85(8) ?
    O5 Na2 N3 . . 95.59(7) ?
    O2 Na2 N3 4_666 . 96.40(7) ?
    O4 Na2 N1 4_666 2_657 86.92(7) ?
    O3 Na2 N1 2_657 2_657 80.37(7) ?
    O5 Na2 N1 . 2_657 82.92(7) ?
    O2 Na2 N1 4_666 2_657 84.47(7) ?
    N3 Na2 N1 . 2_657 178.30(8) ?
    O4 Na2 Na1 4_666 2_657 43.35(5) ?
    O3 Na2 Na1 2_657 2_657 80.34(6) ?
    O5 Na2 Na1 . 2_657 126.45(6) ?
    O2 Na2 Na1 4_666 2_657 86.09(5) ?
    N3 Na2 Na1 . 2_657 137.86(6) ?
    N1 Na2 Na1 2_657 2_657 43.58(5) ?
    O4 Na2 Na1 4_666 4_666 91.44(5) ?
    O3 Na2 Na1 2_657 4_666 123.17(6) ?
    O5 Na2 Na1 . 4_666 83.41(5) ?
    O2 Na2 Na1 4_666 4_666 41.85(5) ?
    N3 Na2 Na1 . 4_666 137.94(6) ?
    N1 Na2 Na1 2_657 4_666 42.80(5) ?
    Na1 Na2 Na1 2_657 4_666 60.39(3) ?
    N1 C1 Fe1 . . 178.81(19) ?
    C1 N1 Na1 . . 122.93(17) ?
    C1 N1 Na1 . 3_657 118.77(16) ?
    Na1 N1 Na1 . 3_657 94.50(7) ?
    C1 N1 Na2 . 2_647 127.38(17) ?
    Na1 N1 Na2 . 2_647 91.36(7) ?
    Na1 N1 Na2 3_657 2_647 93.48(7) ?
    N2 C2 Fe1 . . 178.64(19) ?
    N3 C3 Fe1 . . 177.17(18) ?
    C3 N3 Na2 . . 120.55(15) ?
    Na1 O2 Na2 . 4_565 95.75(7) ?
    Na2 O4 Na1 4_565 3_657 95.81(7) ?
    Na1 O5 Na2 . . 126.01(8) ?