#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001091.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_2001091
loop_
_publ_author_name
'Geib, S. J.'
'Rao, S. J.'
'Petter, R. C.'
_publ_section_title
;
 Structure of 1,1':2,2'-bis(oxybismethylene)ferrocene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              25
_journal_page_last               27
_journal_paper_doi               10.1107/S0108270191004250
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C14 H14 Fe O2'
_chemical_formula_weight         270.1
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.45(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.884(6)
_cell_length_b                   12.012(6)
_cell_length_c                   14.442(7)
_cell_volume                     2190.6(18)
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.358
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             1120
_cod_data_source_file            cr0317.cif
_cod_data_source_block           cr0317a
_cod_original_cell_volume        2191(2)
_cod_original_formula_sum        'C14 H14 Fe1 O2'
_cod_database_code               2001091
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-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
Fe .60240(10) .70640(10) .91080(10) .0280(10)
Fe' .06540(10) .79660(10) .77660(10) .0280(10)
C1 .4794(4) .8120(5) .8922(4) .032(2)
C2 .4635(4) .7261(5) .8224(4) .032(2)
C3 .4631(4) .6234(5) .8721(5) .039(2)
C4 .4801(5) .6444(5) .9701(5) .041(2)
C5 .4903(5) .7620(5) .9830(4) .033(2)
C6 .7080(4) .8170(5) .8821(4) .031(2)
C7 .6902(4) .7293(5) .8142(4) .031(2)
C8 .7215(5) .6295(5) .8622(5) .039(2)
C9 .7561(5) .6516(6) .9596(5) .045(3)
C10 .7491(5) .7683(6) .9722(4) .039(2)
C11 .4942(5) .9347(5) .8752(5) .040(2)
C12 .6788(5) .9375(5) .8643(5) .040(2)
C13 .4571(5) .7394(6) .7189(4) .043(2)
C14 .6417(5) .7414(6) .7108(4) .036(2)
O1 .5986(3) .9767(3) .9128(3) .044(2)
O2 .5424(3) .7991(4) .6928(3) .0420(10)
C1' -.0331(4) .7049(5) .8362(4) .030(2)
C2' -.0225(4) .8149(5) .8751(4) .033(2)
C3' -.0585(4) .8900(6) .8001(4) .038(2)
C4' -.0907(4) .8281(6) .7154(4) .038(2)
C5' -.0738(4) .7151(5) .7380(4) .034(2)
C6' .1947(4) .7068(5) .8243(4) .034(2)
C7' .2045(4) .8166(5) .8641(4) .035(2)
C8' .1979(4) .8926(6) .7887(4) .039(2)
C9' .1827(5) .8323(6) .7028(5) .040(2)
C10' .1824(4) .7188(5) .7245(4) .037(2)
C11' .0041(5) .5991(5) .8881(5) .043(2)
C12' .1873(5) .5987(5) .8764(5) .042(2)
C13' .0256(5) .8469(6) .9752(4) .043(2)
C14' .2107(5) .8452(6) .9676(5) .047(2)
O1' .1116(3) .5983(4) .9368(3) .051(2)
O2' .1222(3) .9093(4) .9844(3) .051(2)
H3 .4529 .5512 .8433 ?
H4 .4841 .5896 1.0191 ?
H5 .5024 .8005 1.0425 ?
H8 .7197 .5573 .8334 ?
H9 .7798 .5976 1.0082 ?
H10 .7684 .8075 1.0310 ?
H11A .4446 .9755 .9037 ?
H11B .4792 .9473 .8082 ?
H12A .6531 .9470 .7977 ?
H12B .7413 .9818 .8841 ?
H13A .3926 .7781 .6933 ?
H13B .4551 .6665 .6914 ?
H14A .6307 .6683 .6838 ?
H14B .6904 .7816 .6808 ?
H3' -.0607 .9696 .8056 ?
H4' -.1188 .8580 .6539 ?
H5' -.0877 .6543 .6941 ?
H8' .2030 .9721 .7946 ?
H9' .1741 .8639 .6407 ?
H10' .1749 .6591 .6796 ?
H11C -.0052 .5395 .8429 ?
H11D -.0397 .5860 .9336 ?
H12C .2558 .5836 .9145 ?
H12D .1687 .5406 .8305 ?
H13C .0404 .7799 1.0118 ?
H13D -.0249 .8909 .9998 ?
H14C .2744 .8870 .9895 ?
H14D .2134 .7771 1.0028 ?
