#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100471.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_4100471
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C6 H13 Cl2 Fe2 N O11'
_chemical_formula_weight         457.77
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.754(3)
_cell_length_b                   23.596(4)
_cell_length_c                   9.2730(17)
_cell_measurement_temperature    100(2)
_cell_volume                     3228.2(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.884
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4100471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.07457(6) 0.05449(4) 0.91387(11) 0.0293(3) Uani 1 1 d . . .
Cl1 Cl 0.18446(12) -0.00472(8) 0.8167(3) 0.0498(6) Uani 1 1 d . . .
O5 O 0.1632(3) 0.12431(19) 0.8585(5) 0.0306(12) Uani 1 1 d . . .
O4 O 0.1332(3) 0.07192(18) 1.1101(6) 0.0315(11) Uani 1 1 d . . .
O2 O 0.0176(3) 0.06955(19) 0.7157(5) 0.0308(11) Uani 1 1 d . . .
O3 O -0.0183(3) 0.11978(19) 0.9675(5) 0.0305(12) Uani 1 1 d . . .
O1 O 0.0000 0.0000 0.9876(9) 0.0416(19) Uani 1 2 d S . .
C1 C 0.2068(4) 0.1409(3) 0.9675(9) 0.0310(18) Uani 1 1 d . . .
C2 C 0.1896(4) 0.1124(3) 1.1094(8) 0.0287(17) Uani 1 1 d . . .
C4 C -0.068(2) 0.0002(13) 1.446(3) 0.097(9) Uiso 0.50 1 d PD . .
C3 C -0.092(4) 0.0260(19) 1.311(5) 0.21(2) Uiso 0.50 1 d PD . .
N1 N -0.1277(18) 0.0580(8) 1.195(3) 0.098(7) Uiso 0.50 1 d PD . .
O1W O -0.0478(14) 0.1626(7) 1.282(3) 0.251(10) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.825(3) . ?
Fe1 O2 2.052(5) . ?
Fe1 O4 2.056(5) . ?
Fe1 O3 2.121(5) . ?
Fe1 O5 2.165(5) . ?
Fe1 Cl1 2.322(2) . ?
O5 C1 1.260(9) . ?
O4 C2 1.267(9) . ?
O2 C1 1.294(9) 11_454 ?
O3 C2 1.252(9) 11_454 ?
O1 Fe1 1.825(3) 2 ?
C1 O2 1.294(9) 3 ?
C1 C2 1.500(10) . ?
C2 O3 1.252(9) 3 ?
C4 C3 1.44(2) . ?
C3 N1 1.41(2) . ?
