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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/09/2000952.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000952
loop_
_publ_author_name
'Altbach, M. I.'
'Fronczek, F. R.'
'Butler, L. G.'
_publ_section_title
;
 Structure of a new polymorph of
 cis-[(μ-CH₂)(μ-CO){Fe(η⁵-C₅H₅)CO}₂]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              644
_journal_page_last               650
_journal_paper_doi               10.1107/S010827019101123X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C14 H12 Fe2 O3'
_chemical_formula_weight         339.9
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.680(10)
_cell_angle_beta                 99.00(2)
_cell_angle_gamma                103.52(2)
_cell_formula_units_Z            2
_cell_length_a                   6.618(2)
_cell_length_b                   9.0321(10)
_cell_length_c                   11.750(2)
_cell_volume                     653.3(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.22
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             344
_cod_data_source_file            st0504.cif
_cod_data_source_block           st0504_structure_1_of_1
_cod_original_cell_volume        653.2(5)
_cod_database_code               2000952
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 .33852(6) .33051(5) .23195(4)
Fe2 .27988(6) .07848(4) .29856(4)
O1 .1143(4) .4990(3) .3801(2)
O2 .0674(4) .1692(3) .4866(2)
O3 -.0732(3) .1035(3) .1303(2)
C1 .2042(5) .4308(4) .3234(3)
C2 .1503(6) .1321(4) .4124(3)
C3 .0988(4) .1515(3) .1925(3)
C4 .4958(5) .2810(4) .3690(3)
C1A .3637(7) .2859(5) .0507(3)
C2A .5617(6) .3157(4) .1226(4)
C3A .6150(6) .4663(5) .1959(4)
C4A .4435(7) .5261(4) .1672(4)
C5A .2938(6) .4166(4) .0790(3)
C1B .2388(6) -.1174(4) .1555(3)
C2B .4559(6) -.0472(4) .2011(4)
C3B .5019(6) -.0544(4) .3190(4)
C4B .3168(7) -.1254(4) .3464(3)
C5B .1546(6) -.1667(4) .2450(4)
H4 .640(4) .282(3) .368(2)
H5 .486(6) .335(4) .450(3)
H1A .295(7) .191(5) -.008(4)
H2A .634(6) .260(4) .126(3)
H3A .704(5) .507(4) .252(3)
H4A .436(5) .604(4) .199(3)
H5A .168(8) .436(6) .045(4)
H1B .179(5) -.125(4) .086(3)
H2B .534(5) -.019(4) .168(3)
H3B .613(7) -.016(5) .373(4)
H4B .314(5) -.136(4) .424(3)
H5B .044(5) -.200(4) .252(3)
