#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/07/2200740.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_2200740
loop_
_publ_author_name
'Girald\'es, Jos\'e'
'McLaughlin, Mark L.'
'Fronczek, Frank R.'
_publ_section_title
;
2-Propenyl 4-ferrocenyl-4-oxobutanoate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m426
_journal_page_last               m427
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe (C5 H5) (C12 H13 O3)]'
_chemical_formula_moiety         'C17 H18 Fe O3'
_chemical_formula_sum            'C17 H18 Fe O3'
_chemical_formula_weight         326.16
_chemical_melting_point          313
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.75610(10)
_cell_length_b                   10.8931(2)
_cell_length_c                   34.0120(6)
_cell_measurement_temperature    120
_cell_volume                     2873.60(8)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.508
_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               2200740
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'
'-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
Fe1 .45489(4) .14941(2) .568335(7) .01796(8) Uani d . 1 . . Fe
O1 .54470(18) .15132(11) .67736(4) .0251(3) Uani d . 1 . . O
O2 .50402(18) .49114(12) .71968(4) .0254(3) Uani d . 1 . . O
O3 .4741(2) .48972(13) .65390(4) .0338(4) Uani d . 1 . . O
C1 .6237(2) .10907(15) .61192(5) .0181(4) Uani d . 1 . . C
C2 .7139(3) .13360(15) .57593(5) .0212(4) Uani d . 1 . . C
H2 .7967 .1966 .5719 .025 Uiso calc R 1 . . H
C3 .6580(3) .04753(16) .54745(5) .0232(4) Uani d . 1 . . C
H3 .6974 .0426 .5211 .028 Uiso calc R 1 . . H
C4 .5327(3) -.03033(15) .56508(5) .0208(4) Uani d . 1 . . C
H4 .4740 -.0959 .5524 .025 Uiso calc R 1 . . H
C5 .5103(2) .00670(15) .60477(5) .0196(4) Uani d . 1 . . C
H5 .4341 -.0295 .6233 .024 Uiso calc R 1 . . H
C6 .6245(2) .18366(15) .64817(5) .0193(4) Uani d . 1 . . C
C7 .7320(3) .29945(15) .64771(5) .0213(4) Uani d . 1 . . C
H7A .7013 .3480 .6241 .026 Uiso calc R 1 . . H
H7B .8551 .2764 .6454 .026 Uiso calc R 1 . . H
C8 .7092(3) .37977(16) .68389(5) .0226(4) Uani d . 1 . . C
H8A .7056 .3265 .7075 .027 Uiso calc R 1 . . H
H8B .8109 .4341 .6864 .027 Uiso calc R 1 . . H
C9 .5496(3) .45745(15) .68308(5) .0217(4) Uani d . 1 . . C
C10 .3607(3) .57710(16) .72340(6) .0277(4) Uani d . 1 . . C
H10A .2994 .5618 .7485 .033 Uiso calc R 1 . . H
H10B .2782 .5636 .7016 .033 Uiso calc R 1 . . H
C11 .4224(3) .70637(16) .72243(6) .0249(4) Uani d . 1 . . C
H11 .5161 .7285 .7390 .030 Uiso calc R 1 . . H
C12 .3547(3) .79118(18) .70000(6) .0327(5) Uani d . 1 . . C
H12A .2609 .7715 .6832 .039 Uiso calc R 1 . . H
H12B .3992 .8724 .7006 .039 Uiso calc R 1 . . H
C13 .3238(3) .30135(17) .58654(6) .0307(5) Uani d . 1 . . C
H13 .3439 .3460 .6101 .037 Uiso calc R 1 . . H
C14 .4030(3) .32361(17) .54977(7) .0325(5) Uani d . 1 . . C
H14 .4857 .3857 .5443 .039 Uiso calc R 1 . . H
C15 .3378(3) .23740(18) .52256(6) .0334(5) Uani d . 1 . . C
H15 .3688 .2313 .4956 .040 Uiso calc R 1 . . H
C16 .2181(3) .16173(17) .54248(6) .0310(5) Uani d . 1 . . C
H16 .1546 .0960 .5312 .037 Uiso calc R 1 . . H
C17 .2097(3) .20114(19) .58213(6) .0299(5) Uani d . 1 . . C
H17 .1397 .1664 .6022 .036 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 .01903(17) .01857(11) .01628(13) .00217(10) -.00046(11) .00120(9)
O1 .0276(9) .0277(6) .0198(6) -.0050(6) .0036(6) .0010(5)
O2 .0268(9) .0261(6) .0234(7) .0046(6) .0025(6) -.0003(5)
O3 .0407(10) .0358(7) .0247(8) .0118(7) -.0091(7) -.0033(6)
C1 .0167(10) .0180(7) .0196(9) .0038(7) -.0007(8) .0023(6)
C2 .0166(11) .0222(8) .0247(10) .0012(7) .0045(8) .0008(6)
C3 .0246(12) .0237(8) .0214(9) .0040(8) .0033(8) -.0017(7)
C4 .0221(11) .0175(7) .0229(9) .0028(7) -.0021(8) -.0019(6)
C5 .0205(11) .0179(7) .0204(9) .0004(7) -.0010(7) .0041(6)
C6 .0162(10) .0214(7) .0202(9) .0030(7) -.0004(8) .0030(6)
C7 .0194(11) .0229(8) .0216(9) -.0017(7) .0023(8) -.0006(7)
C8 .0234(12) .0222(8) .0221(9) -.0012(7) -.0020(8) -.0012(6)
C9 .0232(11) .0190(7) .0228(9) -.0030(7) .0001(8) -.0017(6)
C10 .0235(12) .0284(9) .0314(11) .0023(8) .0072(9) .0000(7)
C11 .0221(12) .0285(9) .0242(10) .0010(8) .0021(8) -.0073(7)
C12 .0271(12) .0312(10) .0400(12) .0025(9) .0032(10) -.0005(8)
C13 .0308(13) .0298(9) .0315(11) .0145(9) -.0086(10) -.0091(8)
C14 .0317(13) .0212(8) .0445(13) .0059(8) -.0012(11) .0073(8)
C15 .0431(15) .0366(10) .0206(10) .0175(10) -.0029(10) .0042(8)
C16 .0270(13) .0287(9) .0372(11) .0052(9) -.0147(10) -.0044(8)
C17 .0191(12) .0380(10) .0327(11) .0110(9) .0005(9) .0054(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 C1 . 2.0260(18) y
Fe1 C2 . 2.033(2) y
Fe1 C5 . 2.0339(17) y
Fe1 C17 . 2.038(2) y
Fe1 C13 . 2.0386(18) y
Fe1 C14 . 2.0399(18) y
Fe1 C16 . 2.040(2) y
Fe1 C15 . 2.0415(19) y
Fe1 C4 . 2.0517(16) y
Fe1 C3 . 2.0534(19) y
O1 C6 . 1.222(2) y
O2 C9 . 1.345(2) y
O2 C10 . 1.459(2) y
O3 C9 . 1.205(2) y
C1 C2 . 1.435(2) ?
C1 C5 . 1.441(3) ?
C1 C6 . 1.477(2) ?
C2 C3 . 1.416(2) ?
C2 H2 . .9500 ?
C3 C4 . 1.422(3) ?
C3 H3 . .9500 ?
C4 C5 . 1.420(2) ?
C4 H4 . .9500 ?
C5 H5 . .9500 ?
C6 C7 . 1.512(2) ?
C7 C8 . 1.520(2) ?
C7 H7A . .9900 ?
C7 H7B . .9900 ?
C8 C9 . 1.500(3) ?
C8 H8A . .9900 ?
C8 H8B . .9900 ?
C10 C11 . 1.488(3) ?
C10 H10A . .9900 ?
C10 H10B . .9900 ?
C11 C12 . 1.308(3) y
C11 H11 . .9500 ?
C12 H12A . .9500 ?
C12 H12B . .9500 ?
C13 C17 . 1.414(3) ?
C13 C14 . 1.414(3) ?
C13 H13 . .9500 ?
C14 C15 . 1.412(3) ?
C14 H14 . .9500 ?
C15 C16 . 1.414(3) ?
C15 H15 . .9500 ?
C16 C17 . 1.417(3) ?
C16 H16 . .9500 ?
C17 H17 . .9500 ?