#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011735.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_2011735
loop_
_publ_author_name
'Gallagher, John F.'
'Hudson, Richard D. A.'
'Manning, A. R.'
_publ_section_title
;
O-H...O, C-H...\p(C~5~H~5~) intermolecular and C-H...O intramolecular
interactions in 2-(ferrocenyl)thiophene-3-carboxylic acid
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              28
_journal_page_last               30
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe (C5 H5) (C10 H7 O2 S)]'
_chemical_formula_moiety         'C15 H12 Fe O2 S'
_chemical_formula_sum            'C15 H12 Fe O2 S'
_chemical_formula_weight         312.16
_chemical_name_common            'Ferrocenylthiophene carboxylic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.542(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7108(8)
_cell_length_b                   7.4801(6)
_cell_length_c                   14.2397(9)
_cell_measurement_temperature    294.0(10)
_cell_volume                     1267.80(15)
_diffrn_ambient_temperature      294.0(10)
_exptl_crystal_density_diffrn    1.635
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2011735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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 .21323(2) .68733(4) .17326(2) .03284(10) Uani d . 1 . . Fe
S1 .48869(5) .31118(7) .29133(4) .04263(14) Uani d . 1 . . S
O1 .60248(14) .8263(2) .50699(13) .0526(4) Uani d . 1 . . O
O2 .42144(14) .8583(2) .41649(13) .0511(4) Uani d . 1 . . O
C1 .50784(17) .7703(3) .43977(15) .0339(4) Uani d . 1 . . C
C2 .51874(17) .5965(3) .39553(14) .0317(4) Uani d . 1 . . C
C3 .43313(17) .5007(2) .32575(14) .0311(4) Uani d . 1 . . C
C4 .6229(2) .3601(3) .36833(17) .0441(5) Uani d . 1 . . C
C5 .62604(18) .5126(3) .41914(16) .0395(5) Uani d . 1 . . C
C11 .31109(17) .5176(2) .28179(14) .0312(4) Uani d . 1 . . C
C12 .23563(18) .6143(3) .31779(15) .0375(4) Uani d . 1 . . C
C13 .12450(19) .5781(3) .25424(18) .0463(5) Uani d . 1 . . C
C14 .1282(2) .4594(3) .17795(18) .0468(5) Uani d . 1 . . C
C15 .24239(19) .4212(3) .19446(16) .0389(5) Uani d . 1 . . C
C21A .3131(4) .8151(10) .1093(7) .066(3) Uani d PGU .691(18) A 1 C
C22A .2786(7) .9350(8) .1693(4) .059(3) Uani d PGU .691(18) A 1 C
C23A .1603(8) .9428(7) .1311(5) .054(2) Uani d PGU .691(18) A 1 C
C24A .1216(4) .8278(9) .0474(5) .0630(19) Uani d PGU .691(18) A 1 C
C25A .2161(7) .7489(8) .0340(5) .069(3) Uani d PGU .691(18) A 1 C
C21B .3083(10) .8795(19) .1475(10) .052(5) Uani d PGU .309(18) A 2 C
C22B .2219(18) .9559(13) .1698(11) .053(4) Uani d PGU .309(18) A 2 C
C23B .1229(9) .899(2) .0999(17) .097(9) Uani d PGU .309(18) A 2 C
C24B .1480(16) .788(2) .0343(12) .116(11) Uani d PGU .309(18) A 2 C
C25B .2626(18) .7756(19) .0638(12) .064(6) Uani d PGU .309(18) A 2 C
H1 .5915 .9210 .5311 .079 Uiso calc R 1 . . H
H4 .6854 .2902 .3742 .053 Uiso calc R 1 . . H
H5 .6917 .5591 .4653 .047 Uiso calc R 1 . . H
H12 .2564 .6886 .3737 .045 Uiso calc R 1 . . H
H13 .0597 .6243 .2613 .056 Uiso calc R 1 . . H
H14 .0665 .4145 .1262 .056 Uiso calc R 1 . . H
H15 .2686 .3463 .1554 .047 Uiso calc R 1 . . H
H21A .3869 .7850 .1179 .080 Uiso calc PR .691(18) A 1 H
H22A .3257 .9978 .2244 .071 Uiso calc PR .691(18) A 1 H
H23A .1155 1.0117 .1565 .065 Uiso calc PR .691(18) A 1 H
H24A .0469 .8076 .0080 .076 Uiso calc PR .691(18) A 1 H
H25A .2147 .6675 -.0158 .083 Uiso calc PR .691(18) A 1 H
H21B .3845 .8954 .1830 .062 Uiso calc PR .309(18) A 2 H
H22B .2292 1.0327 .2231 .063 Uiso calc PR .309(18) A 2 H
H23B .0511 .9308 .0973 .117 Uiso calc PR .309(18) A 2 H
H24B .0964 .7304 -.0205 .139 Uiso calc PR .309(18) A 2 H
H25B .3024 .7086 .0324 .077 Uiso calc PR .309(18) A 2 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 .03959(16) .02297(15) .03278(15) -.00331(12) .00871(12) -.00089(11)
S1 .0512(3) .0277(3) .0497(3) .0038(2) .0185(3) -.0086(2)
O1 .0456(9) .0439(10) .0576(10) -.0016(7) .0046(8) -.0231(8)
O2 .0477(9) .0351(8) .0588(10) .0025(7) .0040(8) -.0183(8)
C1 .0408(11) .0298(10) .0306(9) -.0041(8) .0117(8) -.0021(8)
C2 .0418(10) .0258(9) .0289(9) -.0012(8) .0141(8) .0001(7)
C3 .0463(11) .0205(8) .0301(9) .0000(8) .0177(8) -.0014(7)
C4 .0455(12) .0383(12) .0489(12) .0087(10) .0170(10) .0012(10)
C5 .0428(11) .0356(11) .0387(10) -.0002(9) .0126(9) .0023(9)
C11 .0430(10) .0196(8) .0314(9) -.0031(8) .0137(8) .0001(7)
C12 .0436(11) .0365(11) .0342(10) -.0027(9) .0160(9) -.0032(9)
C13 .0431(12) .0461(13) .0520(13) -.0050(10) .0198(10) -.0008(11)
C14 .0497(13) .0355(12) .0504(13) -.0172(10) .0117(10) -.0042(10)
C15 .0543(13) .0203(9) .0404(11) -.0058(9) .0146(10) -.0045(8)
C21A .070(4) .056(6) .085(7) .003(3) .042(4) .033(5)
C22A .074(6) .028(4) .055(3) -.019(4) -.002(4) .010(2)
C23A .071(5) .028(2) .058(4) .014(4) .016(4) .006(2)
C24A .073(3) .041(3) .050(3) .003(3) -.009(3) .009(3)
C25A .135(9) .041(3) .032(4) -.009(5) .029(5) .004(3)
C21B .043(5) .041(12) .065(10) -.001(5) .011(6) .026(8)
C22B .063(11) .027(4) .074(10) .005(8) .032(9) .018(6)
C23B .046(7) .073(17) .15(2) .004(8) -.001(11) .070(15)
C24B .116(18) .092(19) .080(14) -.063(15) -.040(12) .050(11)
C25B .110(15) .051(8) .034(10) -.004(11) .029(10) -.003(6)
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 C11 . 2.0488(19) yes
Fe1 C12 . 2.050(2) yes
Fe1 C13 . 2.045(2) yes
Fe1 C14 . 2.032(2) yes
Fe1 C15 . 2.028(2) yes
Fe1 C21A . 2.041(4) no
Fe1 C22A . 2.039(4) no
Fe1 C23A . 2.045(5) no
Fe1 C24A . 2.051(7) no
Fe1 C25A . 2.049(6) no
Fe1 C21B . 1.993(11) no
Fe1 C22B . 2.013(10) no
Fe1 C23B . 2.020(12) no
Fe1 C24B . 2.003(16) no
Fe1 C25B . 1.986(14) no
S1 C3 . 1.7296(19) yes
S1 C4 . 1.712(2) yes
O1 C1 . 1.316(2) yes
O2 C1 . 1.222(3) yes
C1 C2 . 1.472(3) yes
C2 C3 . 1.388(3) yes
C2 C5 . 1.430(3) yes
C3 C11 . 1.460(3) yes
C4 C5 . 1.344(3) yes
C11 C12 . 1.432(3) no
C11 C15 . 1.438(3) no
C12 C13 . 1.411(3) no
C13 C14 . 1.417(3) no
C14 C15 . 1.416(3) no
C21A C22A . 1.410(4) no
C21A C25A . 1.410(4) no
C22A C23A . 1.410(4) no
C23A C24A . 1.410(4) no
C24A C25A . 1.410(4) no
C21B C22B . 1.370(10) no
C21B C25B . 1.370(10) no
C22B C23B . 1.370(10) no
C23B C24B . 1.370(10) no
C24B C25B . 1.370(10) no