#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012870.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_2012870
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m441
_journal_page_last  m442
_publ_section_title
;
catena-Poly[[Diaquadichloroiron(II)]-\m-1,4-dioxane-\k^2^O:O']
;
_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
  'Speer Jr, Richard L.'
  'Pinkerton, A. Alan'
_chemical_formula_moiety  'C4 H12 Cl2 Fe O4'
_chemical_formula_sum  'C4 H12 Cl2 Fe O4'
_chemical_formula_iupac  '[Fe Cl2 (C4 H8 O2) (H2 O)2]'
_chemical_formula_weight  250.89
_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  6.8590(18)
_cell_length_b  9.273(2)
_cell_length_c  7.925(2)
_cell_angle_alpha  90.00
_cell_angle_beta  114.082(5)
_cell_angle_gamma  90.00
_cell_volume  460.2(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  100.0(10)
_exptl_crystal_density_diffrn  1.811
_diffrn_ambient_temperature  100.0(10)
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 0.0000 0.5000 0.0000 0.01226(17) Uani d S 1 . . Fe
  Cl1 0.03854(8) 0.23836(5) -0.02603(7) 0.01541(18) Uani d . 1 . . Cl
  O2 0.1774(3) 0.48894(17) 0.2862(3) 0.0173(4) Uani d . 1 . . O
  H1A 0.240(6) 0.561(4) 0.343(5) 0.031(9) Uiso d . 1 . . H
  H1B 0.268(7) 0.425(4) 0.327(5) 0.033(9) Uiso d . 1 . . H
  O1 0.2847(3) 0.54151(18) -0.0509(2) 0.0168(4) Uani d . 1 . . O
  C1 0.3476(4) 0.4532(2) -0.1708(3) 0.0172(4) Uani d . 1 . . C
  H2A 0.225(5) 0.388(3) -0.237(4) 0.016(7) Uiso d . 1 . . H
  H2B 0.379(6) 0.518(3) -0.254(5) 0.026(9) Uiso d . 1 . . H
  C2 0.4591(4) 0.6350(2) 0.0583(4) 0.0178(5) Uani d . 1 . . C
  H3A 0.492(5) 0.697(4) -0.028(4) 0.022(8) Uiso d . 1 . . H
  H3B 0.406(5) 0.690(3) 0.140(4) 0.022(7) Uiso 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 0.0110(3) 0.0113(3) 0.0139(3) 0.00039(15) 0.00445(19) 0.00011(14)
  Cl1 0.0147(3) 0.0115(3) 0.0183(3) 0.00052(17) 0.0050(2) -0.00036(17)
  O2 0.0167(9) 0.0136(7) 0.0181(9) 0.0005(6) 0.0034(7) -0.0013(6)
  O1 0.0125(8) 0.0181(7) 0.0211(8) -0.0019(6) 0.0082(6) -0.0052(6)
  C1 0.0164(11) 0.0201(10) 0.0167(10) -0.0007(9) 0.0084(9) -0.0028(9)
  C2 0.0149(11) 0.0166(11) 0.0230(11) -0.0030(8) 0.0090(9) -0.0026(8)
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 O1 . 2.1830(17) y
  Fe1 O1 3_565 2.1830(17) ?
  Fe1 O2 3_565 2.0934(19) ?
  Fe1 O2 . 2.0934(19) y
  Fe1 Cl1 3_565 2.4583(8) ?
  Fe1 Cl1 . 2.4583(8) y
  O2 H1A . 0.82(4) ?
  O2 H1B . 0.83(4) ?
  O1 C2 . 1.444(3) ?
  O1 C1 . 1.448(3) ?
  C1 C2 3_665 1.502(3) ?
  C1 H2A . 0.99(3) ?
  C1 H2B . 0.98(3) ?
  C2 C1 3_665 1.502(3) ?
  C2 H3A . 0.99(3) ?
  C2 H3B . 1.00(3) ?
_cod_database_code 2012870