#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006635.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_2006635
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1611
_journal_page_last  1613
_publ_section_title
;
Dicarbonyl(\h^5^-cyclopentadienyl)(pyrrolyl-N)iron(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Powell, Madison'
  'Bailey, Rosa D.'
  'Eagle, Cassandra T.'
  'Schimek, George L.'
  'Hanks, T.W.'
  'Pennington, William T.'
  'Dicarbonyl(\h^5^-cyclopentadienyl)(\h^1^-pyrrolyl)iron(II)'
_chemical_formula_sum            'C11 H9 Fe N O2'
_[local]_cod_chemical_formula_sum_orig 'C11 H9 Fe1 N1 O2'
_chemical_formula_iupac  '[Fe (C5 H5) (C4 H4 N) (C O)2]'
_chemical_formula_weight  243.04
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x+0.5,  +y+0.5,  -z+0.5'
  '  -x,  -y,  -z'
  '  +x+0.5,  -y+0.5,  z+0.5'
_cell_length_a  8.309(5)
_cell_length_b  11.420(4)
_cell_length_c  10.766(4)
_cell_angle_alpha  90
_cell_angle_beta  95.5(4)
_cell_angle_gamma  90
_cell_volume  1017.0(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  148
_exptl_crystal_density_diffrn  1.587
_diffrn_ambient_temperature  148
_refine_ls_R_factor_obs  .032
_refine_ls_wR_factor_obs  .0383
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
  Fe(1) .21160(10)
  .68950(10)
  .35330(10)
  .0220(10)
  Uani d .
  O(1) .0589(3) .9130(2) .3986(3) .0430(10)
  Uani d .
  O(2) .3160(4) .7494(3) .1104(3) .0490(10)
  Uani d .
  N(1) .0149(3) .6160(2) .2732(2) .0250(10)
  Uani d .
  C(1) .1146(4) .8249(3) .3790(3) .0280(10)
  Uani d .
  C(2) .2736(4) .7271(3) .2052(3) .0320(10)
  Uani d .
  C(3) -.1417(5) .6424(3) .2907(3) .0300(10)
  Uani d .
  C(4) -.2450(5) .5716(4) .2170(3) .0350(10)
  Uani d .
  C(5) -.1490(5) .4973(4) .1521(3) .0350(10)
  Uani d .
  C(6) .0092(5) .5266(3) .1894(3) .0330(10)
  Uani d .
  C(7) .2391(5) .6391(4) .5430(3) .0340(10)
  Uani d .
  C(8) .2458(5) .5396(3) .4682(3) .0320(10)
  Uani d .
  C(9) .3747(5) .5522(3) .3929(3) .0330(10)
  Uani d .
  C(10) .4498(5) .6606(3) .4246(3) .0330(10)
  Uani d .
  C(11) .3669(5) .7155(3) .5157(3) .0320(10)
  Uani d .
  H(1) -.167(4) .703(3) .343(3) .022(9) Uiso d .
  H(2) -.357(5) .572(3) .209(4) .043(12) Uiso d .
  H(3) -.175(5) .441(4) .093(4) .047(12) Uiso d .
  H(4) .110(5) .496(3) .162(3) .032(10) Uiso d .
  H(5) .164(5) .652(4) .601(4) .055(13) Uiso d .
  H(6) .181(5) .479(4) .465(4) .040(12) Uiso d .
  H(7) .403(4) .502(3) .333(3) .037(11) Uiso d .
  H(8) .529(5) .693(3) .391(3) .032(11) Uiso d .
  H(9) .389(4) .784(3) .553(3) .015(8) Uiso d .
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
_atom_site_aniso_type_symbol
  Fe(1) .0210(10)
  .0250(10)
  .0190(10)
  .0030(10)
  -.0020(10)
  .0010(10)
  Fe
  O(1) .047(2) .034(2) .046(2) .0150(10)
  -.0050(10)
  -.0040(10)
  O
  O(2) .062(2) .057(2) .029(2) .000(2) .0140(10)
  .0100(10)
  O
  N(1) .024(2) .029(2) .0220(10)
  .0020(10)
  -.0030(10)
  .0020(10)
  N
  C(1) .025(2) .031(2) .027(2) -.001(2) -.0030(10)
  .003(2) C
  C(2) .033(2) .031(2) .032(2) .003(2) -.003(2) .003(2) C
  C(3) .034(2) .037(2) .018(2) -.005(2) .004(2) -.001(2) C
  C(4) .030(2) .045(2) .029(2) -.013(2) .003(2) .002(2) C
  C(5) .046(2) .032(2) .027(2) -.006(2) -.005(2) .000(2) C
  C(6) .034(2) .033(2) .030(2) .006(2) -.005(2) -.006(2) C
  C(7) .036(2) .047(2) .019(2) .010(2) -.003(2) .005(2) C
  C(8) .038(2) .027(2) .029(2) .001(2) -.007(2) .008(2) C
  C(9) .033(2) .033(2) .030(2) .016(2) -.008(2) -.003(2) C
  C(10) .023(2) .043(2) .031(2) .009(2) -.005(2) -.001(2) C
  C(11) .035(2) .036(2) .024(2) .005(2) -.012(2) -.007(2) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe(1) N(1) 1.962(3) yes
  Fe(1) C(1) 1.777(4) yes
  Fe(1) C(2) 1.774(4) yes
  Fe(1) C(7) 2.113(4) yes
  Fe(1) C(8) 2.116(4) yes
  Fe(1) C(9) 2.090(4) yes
  Fe(1) C(10) 2.079(4) yes
  Fe(1) C(11) 2.093(3) yes
  O(1) C(1) 1.136(4) yes
  O(2) C(2) 1.141(5) yes
  N(1) C(3) 1.367(5) yes
  N(1) C(6) 1.361(5) yes
  C(3) C(4) 1.375(5) yes
  C(3) H(1)  .92(3) no
  C(4) C(5) 1.396(6) yes
  C(4) H(2)  .92(4) no
  C(5) C(6) 1.379(6) yes
  C(5) H(3)  .92(4) no
  C(6) H(4)  .98(4) no
  C(7) C(8) 1.398(5) yes
  C(7) C(11) 1.426(6) yes
  C(7) H(5)  .94(5) no
  C(8) C(9) 1.410(6) yes
  C(8) H(6)  .87(4) no
  C(9) C(10) 1.413(5) yes
  C(9) H(7)  .91(4) no
  C(10) C(11) 1.400(6) yes
  C(10) H(8)  .87(4) no
  C(11) H(9)  .89(3) no