#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2201298.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_2201298
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m507
_journal_page_last  m509
_publ_section_title
;
Poly[diaqua(\m~4~-squarato-O,O',O'',O''')iron(II)]
;
loop_
_publ_author_name
  'N\"ather, Christian'
  'Greve, Jan'
  'Je\&s, Inke'
_chemical_name_common
;
Poly[diaqua(\m~4~-squarato-O,O',O'',O''')iron(II)]
;
_chemical_formula_moiety  'C4 H4 Fe O6'
_chemical_formula_sum  'C4 H4 Fe O6'
_chemical_formula_iupac  '[Fe (C4 O4) (H2 O)2]'
_chemical_formula_weight  203.92
_chemical_melting_point  'decomposition at about 200\%C'
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  'P n -3 n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z'
  '-x+1/2, y, -z+1/2'
  'x, -y+1/2, -z+1/2'
  'z, x, y'
  'z, -x+1/2, -y+1/2'
  '-z+1/2, -x+1/2, y'
  '-z+1/2, x, -y+1/2'
  'y, z, x'
  '-y+1/2, z, -x+1/2'
  'y, -z+1/2, -x+1/2'
  '-y+1/2, -z+1/2, x'
  'y, x, -z+1/2'
  '-y+1/2, -x+1/2, -z+1/2'
  'y, -x+1/2, z'
  '-y+1/2, x, z'
  'x, z, -y+1/2'
  '-x+1/2, z, y'
  '-x+1/2, -z+1/2, -y+1/2'
  'x, -z+1/2, y'
  'z, y, -x+1/2'
  'z, -y+1/2, x'
  '-z+1/2, y, x'
  '-z+1/2, -y+1/2, -x+1/2'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z'
  'x-1/2, -y, z-1/2'
  '-x, y-1/2, z-1/2'
  '-z, -x, -y'
  '-z, x-1/2, y-1/2'
  'z-1/2, x-1/2, -y'
  'z-1/2, -x, y-1/2'
  '-y, -z, -x'
  'y-1/2, -z, x-1/2'
  '-y, z-1/2, x-1/2'
  'y-1/2, z-1/2, -x'
  '-y, -x, z-1/2'
  'y-1/2, x-1/2, z-1/2'
  '-y, x-1/2, -z'
  'y-1/2, -x, -z'
  '-x, -z, y-1/2'
  'x-1/2, -z, -y'
  'x-1/2, z-1/2, y-1/2'
  '-x, z-1/2, -y'
  '-z, -y, x-1/2'
  '-z, y-1/2, -x'
  'z-1/2, -y, -x'
  'z-1/2, y-1/2, x-1/2'
_cell_length_a  16.3606(9)
_cell_length_b  16.3606(9)
_cell_length_c  16.3606(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4379.2(4)
_cell_formula_units_Z  24
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.856
_diffrn_ambient_temperature  293(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
  Fe 0.498475(16) 0.498475(16) 0.2500 0.0083(4) Uani d S 1 . . Fe
  C1 0.30900(13) 0.48407(15) 0.22728(14) 0.0140(5) Uani d . 1 . . C
  O1 0.37958(10) 0.48778(12) 0.19866(10) 0.0195(5) Uani d . 1 . . O
  C2 0.50044(14) 0.69069(14) 0.22811(17) 0.0165(6) Uani d . 1 . . C
  O2 0.50261(12) 0.61950(10) 0.20032(11) 0.0214(5) Uani d . 1 . . O
  O3 0.46029(10) 0.53742(10) 0.36497(11) 0.0188(5) Uani d . 1 . . O
  H1 0.4137 0.5200 0.3818 0.028 Uiso d R 1 . . H
  H2 0.4700 0.5869 0.3797 0.028 Uiso d R 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
  Fe 0.0084(4) 0.0084(4) 0.0080(4) 0.00049(12) -0.00046(10) 0.00046(10)
  C1 0.0097(11) 0.0222(11) 0.0101(10) 0.0011(8) -0.0001(8) 0.0002(9)
  O1 0.0071(8) 0.0395(11) 0.0119(8) -0.0001(7) 0.0006(6) 0.0018(7)
  C2 0.0282(13) 0.0107(12) 0.0107(11) -0.0001(8) 0.0007(7) -0.0007(9)
  O2 0.0458(12) 0.0066(8) 0.0118(8) 0.0010(6) 0.0028(6) -0.0008(6)
  O3 0.0197(8) 0.0190(8) 0.0176(9) -0.0045(6) 0.0077(6) -0.0076(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
  Fe O3 13 2.0819(17) y
  Fe O3 . 2.0819(17) n
  Fe O1 . 2.1260(16) y
  Fe O1 13 2.1260(16) n
  Fe O2 13 2.1414(17) y
  Fe O2 . 2.1414(17) n
  C1 O1 . 1.247(3) n
  C1 C1 21 1.463(3) n
  C1 C1 23 1.463(3) n
  C2 O2 . 1.251(3) n
  C2 C2 41_665 1.463(3) n
  C2 C2 44_666 1.463(3) n
  O3 H1 . 0.8600 n
  O3 H2 . 0.8599 n