#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200315.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_2200315
loop_
_publ_author_name
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Scholz, Stefan'
_publ_section_title
;
[Fe(thf)~6~][Cl~3~Fe--O--FeCl~3~]
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m216
_journal_page_last               m217
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe(C~4~H~8~O)~6~][Fe~2~Cl~6~O]'
_chemical_formula_moiety         'C24 H48 O6 2+, Fe2 Cl6 O1 2-'
_chemical_formula_sum            'C24 H48 Cl6 Fe3 O7'
_chemical_formula_weight         828.87
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.244(2)
_cell_length_b                   15.244(2)
_cell_length_c                   15.244(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3542.4(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.554
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
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 .56632(4) .56632(4) .56632(4) .0277(3) Uani d S 1 . . Fe
Cl1 .48436(9) .64660(9) .65679(9) .0408(4) Uani d . 1 . . Cl
O1 .5000 .5000 .5000 .044(2) Uani d S 1 . . O
Fe2 .5000 .5000 1.0000 .0219(4) Uani d S 1 . . Fe
O2 .45429(18) .4252(2) .88772(18) .0243(7) Uani d . 1 . . O
C2 .5008(3) .4178(4) .8049(3) .0365(12) Uani d . 1 . . C
H2A .5472 .3725 .8085 .044 Uiso calc R 1 . . H
H2B .5281 .4745 .7887 .044 Uiso calc R 1 . . H
C3 .4336(5) .3929(6) .7411(4) .079(2) Uani d . 1 . . C
H3A .4139 .4453 .7081 .094 Uiso calc R 1 . . H
H3B .4582 .3502 .6987 .094 Uiso calc R 1 . . H
C4 .3614(4) .3547(5) .7862(4) .066(2) Uani d . 1 . . C
H4A .3617 .2902 .7788 .079 Uiso calc R 1 . . H
H4B .3054 .3780 .7630 .079 Uiso calc R 1 . . H
C5 .3717(3) .3783(4) .8807(3) .0361(12) Uani d . 1 . . C
H5A .3224 .4158 .9002 .043 Uiso calc R 1 . . H
H5B .3728 .3247 .9174 .043 Uiso calc 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
Fe1 .0277(3) .0277(3) .0277(3) -.0022(3) -.0022(3) -.0022(3)
Cl1 .0441(8) .0421(8) .0364(7) .0078(6) .0072(6) -.0008(6)
O1 .044(2) .044(2) .044(2) .001(3) .001(3) .001(3)
Fe2 .0219(4) .0219(4) .0219(4) -.0002(4) -.0002(4) .0002(4)
O2 .0242(17) .0309(18) .0177(16) -.0026(14) .0004(13) -.0024(14)
C2 .039(3) .048(3) .022(2) -.003(3) .004(2) -.005(2)
C3 .078(5) .123(7) .035(3) -.037(5) -.004(4) -.012(4)
C4 .050(4) .101(6) .047(4) -.019(4) -.010(3) -.024(4)
C5 .029(3) .042(3) .038(3) -.008(2) -.005(2) -.001(2)
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 . 1.7510(12) y
Fe1 Cl1 9 2.2273(14) ?
Fe1 Cl1 . 2.2273(14) y
Fe1 Cl1 5 2.2273(14) ?
O1 Fe1 13_666 1.7510(12) ?
Fe2 O2 13_667 2.171(3) ?
Fe2 O2 . 2.171(3) y
Fe2 O2 22_576 2.171(3) ?
Fe2 O2 7_665 2.171(3) ?
Fe2 O2 19_557 2.171(3) ?
Fe2 O2 10_646 2.171(3) ?
O2 C5 . 1.452(5) ?
O2 C2 . 1.453(5) ?
C2 C3 . 1.463(8) ?
C2 H2A . .9900 ?
C2 H2B . .9900 ?
C3 C4 . 1.422(9) ?
C3 H3A . .9900 ?
C3 H3B . .9900 ?
C4 C5 . 1.492(7) ?
C4 H4A . .9900 ?
C4 H4B . .9900 ?
C5 H5A . .9900 ?
C5 H5B . .9900 ?