#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007478.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_2007478
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_publ_section_title
;
Tetrasodium Hexacyanoferrate(II) Decahydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Longridge, John J.'
  'Rawson, Jeremy M.'
  'Davies, John E.'
_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'
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_temperature  160(2)
_exptl_crystal_density_diffrn  1.634
_diffrn_ambient_temperature  160(2)
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)
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) ?
_cod_database_code 2007478