data_2006880
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1772
_journal_page_last  1775
_publ_section_title
;
Accurate Redeterminations of 1,1'-Dibenzoylferrocene and
(4-Nitrophenyl)ferrocene
;
loop_
_publ_author_name
  'Gallagher, John F.'
  'Ferguson, George'
  'Ahmed, S. Zaka'
  'Glidewell, Christopher'
  'Lewis, Arwel'
_chemical_formula_moiety  'C16 H13 Fe N O2'
_chemical_formula_sum  'C16 H13 Fe N O2'
_chemical_formula_iupac  '[Fe (C5 H5) (C11 H8 N O2)]'
_chemical_formula_weight  307.12
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
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'
_cell_length_a  9.6988(11)
_cell_length_b  9.3056(15)
_cell_length_c  14.543(2)
_cell_angle_alpha  90.00
_cell_angle_beta  93.311(12)
_cell_angle_gamma  90.00
_cell_volume  1310.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  294.0(10)
_exptl_crystal_density_diffrn  1.557
_diffrn_ambient_temperature  294.0(10)
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  .18478(4)  .01959(4)  .84712(3)  .04035(14) Uani d . 1 . . Fe
  O1  .3674(3)  -.0522(4)  .33315(19)  .0946(9) Uani d . 1 . . O
  O2  .5190(3)  -.1968(3)  .39721(19)  .0851(8) Uani d . 1 . . O
  N1  .4163(4)  -.1206(3)  .3992(2)  .0667(8) Uani d . 1 . . N
  C11  .1353(3)  -.0961(3)  .73179(19)  .0417(6) Uani d . 1 . . C
  C12  .1578(3)  -.1886(3)  .8090(2)  .0502(7) Uani d . 1 . . C
  C13  .0636(3)  -.1521(3)  .8753(2)  .0566(8) Uani d . 1 . . C
  C14  -.0187(3)  -.0380(3)  .8405(2)  .0536(8) Uani d . 1 . . C
  C15  .0245(3)  -.0025(3)  .7521(2)  .0456(7) Uani d . 1 . . C
  C21  .3466(4)  .1471(5)  .8207(3)  .0738(12) Uani d . 1 . . C
  C22  .3825(4)  .0488(5)  .8920(4)  .0837(13) Uani d . 1 . . C
  C23  .2978(5)  .0735(5)  .9632(3)  .0809(12) Uani d . 1 . . C
  C24  .2110(4)  .1840(4)  .9380(3)  .0707(10) Uani d . 1 . . C
  C25  .2400(4)  .2306(4)  .8513(3)  .0684(10) Uani d . 1 . . C
  Cg1  .07250(13)  -.09546(13)  .80174(9)  .0 Uiso . . . . . C
  Cg2  .29558(19)  .1368(2)  .89304(14)  .0 Uiso . . . . . C
  C31  .2126(3)  -.0968(3)  .64812(19)  .0416(6) Uani d . 1 . . C
  C32  .1643(3)  -.0210(3)  .5701(2)  .0539(7) Uani d . 1 . . C
  C33  .2308(3)  -.0280(4)  .4889(2)  .0570(8) Uani d . 1 . . C
  C34  .3482(3)  -.1091(3)  .4859(2)  .0522(8) Uani d . 1 . . C
  C35  .4018(3)  -.1812(3)  .5618(2)  .0578(8) Uani d . 1 . . C
  C36  .3336(3)  -.1742(3)  .6424(2)  .0536(8) Uani d . 1 . . C
  H12  .2238  -.2610  .8148  .060 Uiso calc R 1 . . H
  H13  .0569  -.1961  .9323  .068 Uiso calc R 1 . . H
  H14  -.0894  .0065  .8704  .064 Uiso calc R 1 . . H
  H15  -.0128  .0694  .7138  .055 Uiso calc R 1 . . H
  H21  .3866  .1545  .7643  .089 Uiso calc R 1 . . H
  H22  .4514  -.0206  .8910  .100 Uiso calc R 1 . . H
  H23  .2995  .0237 1.0187  .097 Uiso calc R 1 . . H
  H24  .1431  .2218  .9736  .085 Uiso calc R 1 . . H
  H25  .1958  .3052  .8189  .082 Uiso calc R 1 . . H
  H32  .0855  .0354  .5729  .065 Uiso calc R 1 . . H
  H33  .1964  .0217  .4371  .068 Uiso calc R 1 . . H
  H35  .4828  -.2341  .5591  .069 Uiso calc R 1 . . H
  H36  .3699  -.2228  .6942  .064 Uiso calc R 1 . . 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  .0416(2)  .0390(2)  .0401(2)  -.00240(19)  -.00007(15)  .00125(19)
  O1  .119(2)  .115(2)  .0497(15)  -.004(2)  .0089(15)  -.0065(16)
  O2  .100(2)  .0751(19)  .084(2)  .0046(16)  .0352(17)  -.0185(15)
  N1  .082(2)  .0610(19)  .0576(19)  -.0186(17)  .0127(17)  -.0180(16)
  C11  .0416(15)  .0349(15)  .0475(16)  -.0020(12)  -.0058(13)  -.0032(12)
  C12  .0533(17)  .0383(16)  .0583(19)  -.0003(13)  -.0023(15)  .0035(14)
  C13  .060(2)  .0495(19)  .061(2)  -.0075(15)  .0091(16)  .0094(15)
  C14  .0361(15)  .0579(19)  .067(2)  -.0013(14)  .0056(14)  .0004(16)
  C15  .0387(14)  .0443(18)  .0530(16)  .0006(12)  -.0052(12)  .0027(13)
  C21  .075(2)  .095(3)  .054(2)  -.048(2)  .0218(19)  -.022(2)
  C22  .049(2)  .074(3)  .124(4)  .0028(18)  -.030(2)  -.029(3)
  C23  .107(3)  .080(3)  .053(2)  -.028(3)  -.022(2)  .002(2)
  C24  .082(3)  .065(2)  .067(2)  -.019(2)  .018(2)  -.026(2)
  C25  .084(3)  .0421(19)  .077(3)  -.0161(18)  -.014(2)  .0020(17)
  C31  .0450(15)  .0345(15)  .0439(16)  -.0028(12)  -.0081(13)  -.0049(12)
  C32  .0518(17)  .0523(18)  .0564(18)  .0083(14)  -.0058(14)  .0002(15)
  C33  .062(2)  .0604(19)  .0478(18)  -.0064(17)  -.0072(15)  .0010(15)
  C34  .0617(19)  .0455(18)  .0493(18)  -.0074(15)  .0023(15)  -.0134(14)
  C35  .062(2)  .0494(19)  .062(2)  .0132(15)  .0021(17)  -.0097(16)
  C36  .064(2)  .0478(17)  .0483(18)  .0123(15)  -.0039(15)  -.0018(14)
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 Cg1 . 1.639(2) yes
  Fe1 Cg2 . 1.646(2) yes
  Fe1 C11 . 2.027(3) no
  Fe1 C12 . 2.027(3) no
  Fe1 C13 . 2.040(3) no
  Fe1 C14 . 2.042(3) no
  Fe1 C15 . 2.030(3) no
  Fe1 C21 . 2.022(3) no
  Fe1 C22 . 2.008(3) no
  Fe1 C23 . 2.022(4) no
  Fe1 C24 . 2.028(3) no
  Fe1 C25 . 2.035(3) no
  O1 N1 . 1.224(4) yes
  O2 N1 . 1.225(4) yes
  N1 C34 . 1.461(4) yes
  C11 C12 . 1.421(4) no
  C11 C15 . 1.428(4) no
  C11 C31 . 1.466(4) no
  C12 C13 . 1.408(4) no
  C13 C14 . 1.406(4) no
  C14 C15 . 1.414(4) no
  C21 C22 . 1.411(6) no
  C21 C25 . 1.387(5) no
  C22 C23 . 1.378(6) no
  C23 C24 . 1.367(6) no
  C24 C25 . 1.377(5) no
  C31 C32 . 1.394(4) no
  C31 C36 . 1.383(4) no
  C32 C33 . 1.379(5) no
  C33 C34 . 1.370(4) no
  C34 C35 . 1.368(4) no
  C35 C36 . 1.380(4) no