#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011181.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_2011181
loop_
_publ_author_name
'Russi, Silvia'
'Suescun, Leopoldo'
'Mombr\'u, Alvaro'
'Pardo, Helena'
'Mariezcurrena, Ra\'ul A.'
'Cavalli, Gabriel'
'Seoane, Gustavo'
_publ_section_title
;
(S)-Tricarbonyl[(1,2,3,4-\h)-(5R,6S)-1-chloro-5,6-dimethoxycyclohexa-
1,3-diene]iron(0)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              820
_journal_page_last               821
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Fe (C O3) (C8 H11 O2 Cl)]'
_chemical_formula_sum            'C11 H11 Cl Fe O5'
_chemical_formula_weight         314.50
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.139(2)
_cell_length_b                   26.763(2)
_cell_length_c                   6.815(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1302.0(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.604
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2011181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+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
Fe .01687(7) .078828(17) .05939(7) .0433(2) Uani d . 1 . . Fe
C10 -.0840(8) .01829(16) .0902(8) .0683(12) Uani d . 1 . . C
O4 -.1500(8) -.02029(14) .1128(8) .1106(18) Uani d . 1 . . O
C9 .2339(7) .05996(15) .1688(7) .0623(10) Uani d . 1 . . C
O3 .3758(6) .04809(15) .2339(8) .0938(14) Uani d . 1 . . O
C11 .0780(7) .07363(14) -.1958(6) .0560(9) Uani d . 1 . . C
O5 .1183(8) .06854(13) -.3538(5) .0866(13) Uani d . 1 . . O
C1 .0722(5) .15431(12) .0906(5) .0439(7) Uani d . 1 . . C
Cl .29768(15) .17750(4) .14568(18) .0625(3) Uani d . 1 . . Cl
C2 -.0309(6) .13568(14) .2571(5) .0497(8) Uani d . 1 . . C
H2 .020(6) .1348(16) .379(6) .048(10) Uiso d . 1 . . H
C3 -.1999(6) .11237(16) .2059(6) .0536(9) Uani d . 1 . . C
H3 -.277(12) .098(3) .279(12) .13(3) Uiso d . 1 . . H
C4 -.2429(6) .11338(16) .0031(6) .0520(8) Uani d . 1 . . C
H4 -.349(9) .0937(19) -.048(8) .074(16) Uiso d . 1 . . H
C5 -.2193(5) .16239(15) -.1050(6) .0476(7) Uani d . 1 . . C
H5 -.308(7) .1847(18) -.052(8) .057(13) Uiso d . 1 . . H
O1 -.2486(4) .15781(12) -.3074(4) .0573(7) Uani d . 1 . . O
C6 -.0198(5) .18388(12) -.0693(5) .0418(6) Uani d . 1 . . C
H6 -.019(8) .2187(16) -.020(6) .048(11) Uiso d . 1 . . H
C7 -.4421(6) .1571(2) -.3566(8) .0757(14) Uani d . 1 . . C
H7A -.4552(8) .1541(3) -.491(5) .091 Uiso calc R 1 . . H
H7B -.497(2) .1865(10) -.3155(16) .091 Uiso calc R 1 . . H
H7C -.499(2) .1304(9) -.296(2) .091 Uiso calc R 1 . . H
O2 .0959(4) .18149(9) -.2369(4) .0468(6) Uani d . 1 . . O
C8 .0940(7) .22545(15) -.3529(7) .0593(10) Uani d . 1 . . C
H8A -.028(7) .2341(18) -.404(7) .053(12) Uiso d . 1 . . H
H8B .162(7) .2533(16) -.278(7) .058(13) Uiso d . 1 . . H
H8C .172(8) .2159(18) -.475(7) .058(14) 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
Fe .0494(3) .0371(3) .0434(3) -.00265(19) .0026(2) .00332(16)
C10 .083(3) .0496(19) .072(3) -.0122(19) .011(3) .002(2)
O4 .137(4) .0566(18) .138(4) -.032(2) .028(4) .009(2)
C9 .067(2) .0514(19) .069(2) .0047(19) -.006(2) .0120(19)
O3 .073(2) .080(2) .128(4) .012(2) -.023(3) .024(2)
C11 .083(3) .0402(16) .0448(18) -.0017(17) .0094(17) .0016(14)
O5 .141(4) .0629(17) .0559(18) .018(2) .021(2) .0002(15)
C1 .0432(15) .0397(14) .0488(17) -.0027(12) .0015(13) -.0024(13)
Cl .0539(5) .0675(6) .0660(6) -.0187(4) -.0107(4) .0024(5)
C2 .0575(19) .0498(16) .0417(15) .0016(16) .0042(15) -.0018(14)
C3 .0503(19) .059(2) .0512(19) -.0044(16) .0170(16) .0026(16)
C4 .0413(17) .0550(19) .060(2) -.0096(15) .0056(15) .0027(16)
C5 .0338(13) .0553(17) .0536(19) .0086(14) .0073(13) .0011(15)
O1 .0428(13) .0762(18) .0531(14) .0079(13) -.0003(12) .0028(13)
C6 .0435(15) .0364(13) .0456(14) .0035(12) .0047(15) -.0001(11)
C7 .052(2) .106(4) .069(3) .007(2) -.013(2) .007(3)
O2 .0481(12) .0397(10) .0526(13) .0072(10) .0092(11) .0084(10)
C8 .070(2) .0473(17) .061(2) .0049(18) .009(2) .0113(18)
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 C10 . 1.785(4) y
Fe C9 . 1.792(5) y
Fe C11 . 1.798(4) y
Fe C3 . 2.049(4) y
Fe C2 . 2.061(4) y
Fe C1 . 2.069(3) y
Fe C4 . 2.108(4) y
C10 O4 . 1.145(6) ?
C9 O3 . 1.151(7) ?
C11 O5 . 1.123(6) ?
C1 C2 . 1.442(5) y
C1 C6 . 1.498(5) y
C1 Cl . 1.765(4) ?
C2 C3 . 1.402(6) y
C2 H2 . .91(4) ?
C3 C4 . 1.416(6) y
C3 H3 . .83(8) ?
C4 C5 . 1.514(5) y
C4 H4 . .99(6) ?
C5 O1 . 1.400(5) ?
C5 C6 . 1.555(5) y
C5 H5 . .95(5) ?
O1 C7 . 1.421(5) ?
C6 O2 . 1.411(4) ?
C6 H6 . .99(4) ?
C7 H7A . .9221 ?
C7 H7B . .9221 ?
C7 H7C . .9221 ?
O2 C8 . 1.418(4) ?
C8 H8A . .97(5) ?
C8 H8B . 1.02(5) ?
C8 H8C . 1.03(5) ?