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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008111.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_2008111
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
Tricarbonyl[(2,3,6,7-\h)-2,3-dimethylene-2,3-dihydrofuran]iron(0)
at 120 K
;
loop_
_publ_author_name
  'Boese, Roland'
  'Roth, Wolfgang R.'
  'Bl\"aser, Dieter'
  'Latz, R\"udiger'
  'B\"aumen, Anja'
_chemical_formula_moiety  'C9 H6 Fe O4'
_chemical_formula_sum  'C9 H6 Fe O4'
_chemical_formula_iupac  '[Fe (C6 H6 O1) (CO)3]'
_chemical_formula_weight  233.99
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 2/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y, -z-1/2'
_cell_length_a  12.2502(16)
_cell_length_b  6.5155(11)
_cell_length_c  12.415(2)
_cell_angle_alpha  90.00
_cell_angle_beta  108.866(11)
_cell_angle_gamma  90.00
_cell_volume  937.7(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.657
_diffrn_ambient_temperature  120(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 0.20218(3) 0.28114(5) -0.00747(3) 0.02488(15) Uani d . 1 . . Fe
  O1 0.32671(17) -0.0996(3) -0.06149(19) 0.0455(5) Uani d . 1 . . O
  O2 0.00790(16) 0.0182(3) -0.13197(18) 0.0472(5) Uani d . 1 . . O
  O3 0.11419(19) 0.4934(4) 0.15598(18) 0.0534(6) Uani d . 1 . . O
  O4 0.13983(17) 0.5821(3) -0.19320(16) 0.0397(5) Uani d . 1 . . O
  C2 0.3258(2) 0.0487(4) 0.0162(2) 0.0296(6) Uani d . 1 . . C
  C3 0.37206(19) 0.2340(4) -0.0086(2) 0.0250(5) Uani d . 1 . . C
  C4 0.4022(2) 0.1904(5) -0.1101(2) 0.0352(6) Uani d . 1 . . C
  H4 0.4352 0.2837 -0.1509 0.042 Uiso d R 1 . . H
  C5 0.3744(2) -0.0074(5) -0.1354(2) 0.0418(7) Uani d . 1 . . C
  H5 0.3867 -0.0766 -0.1988 0.050 Uiso d R 1 . . H
  C6 0.2742(2) 0.0336(5) 0.1024(2) 0.0384(7) Uani d . 1 . . C
  H6A 0.2250 -0.0827 0.0989 0.046 Uiso d R 1 . . H
  H6B 0.3217 0.0680 0.1783 0.046 Uiso d R 1 . . H
  C7 0.3675(2) 0.4102(4) 0.0578(2) 0.0318(6) Uani d . 1 . . C
  H7A 0.4050 0.3993 0.1385 0.038 Uiso d R 1 . . H
  H7B 0.3789 0.5405 0.0270 0.038 Uiso d R 1 . . H
  C8 0.0829(2) 0.1199(4) -0.0830(2) 0.0323(6) Uani d . 1 . . C
  C9 0.1470(2) 0.4099(5) 0.0918(2) 0.0364(6) Uani d . 1 . . C
  C10 0.1652(2) 0.4659(4) -0.1207(2) 0.0289(5) Uani d . 1 . . C
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 0.0158(2) 0.0267(2) 0.0278(2) 0.00123(13) 0.00102(15) 0.00393(14)
  O1 0.0313(10) 0.0312(10) 0.0620(13) 0.0038(8) -0.0017(9) -0.0055(10)
  O2 0.0274(10) 0.0512(13) 0.0556(13) -0.0144(10) 0.0034(9) -0.0016(11)
  O3 0.0425(12) 0.0760(17) 0.0410(11) 0.0225(12) 0.0126(10) -0.0014(11)
  O4 0.0431(11) 0.0314(10) 0.0346(10) 0.0012(9) -0.0012(8) 0.0080(9)
  C2 0.0173(11) 0.0261(13) 0.0370(13) 0.0024(10) -0.0027(10) 0.0038(11)
  C3 0.0116(10) 0.0284(13) 0.0284(12) -0.0007(9) -0.0029(9) 0.0024(10)
  C4 0.0153(12) 0.0580(18) 0.0291(13) 0.0063(11) 0.0025(10) 0.0129(13)
  C5 0.0286(14) 0.0489(18) 0.0378(15) 0.0117(13) -0.0032(12) -0.0126(13)
  C6 0.0251(13) 0.0414(16) 0.0447(15) 0.0041(11) 0.0060(11) 0.0209(13)
  C7 0.0198(12) 0.0331(14) 0.0337(13) -0.0028(10) -0.0034(10) -0.0012(11)
  C8 0.0211(12) 0.0361(14) 0.0370(14) 0.0025(11) 0.0056(11) 0.0054(12)
  C9 0.0252(12) 0.0449(16) 0.0340(14) 0.0092(12) 0.0027(11) 0.0066(13)
  C10 0.0213(12) 0.0257(13) 0.0341(13) 0.0011(10) 0.0012(10) -0.0030(11)
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 C9 . 1.794(3) ?
  Fe C10 . 1.794(3) ?
  Fe C8 . 1.798(3) ?
  Fe C2 . 2.095(3) ?
  Fe C7 . 2.099(2) ?
  Fe C3 . 2.108(2) ?
  Fe C6 . 2.112(3) ?
  O1 C2 . 1.368(3) ?
  O1 C5 . 1.376(4) ?
  O2 C8 . 1.136(3) ?
  O3 C9 . 1.140(3) ?
  O4 C10 . 1.140(3) ?
  C2 C3 . 1.410(3) ?
  C2 C6 . 1.411(4) ?
  C3 C7 . 1.425(4) ?
  C3 C4 . 1.452(4) ?
  C4 C5 . 1.344(4) ?