data_4060322
_journal_name_full  'Organometallics'
_journal_year       2005
_chemical_formula_sum  'C8 H2 O7 Fe'
_chemical_formula_weight  265.95
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  11.5836(9)
_cell_length_b  6.9549(5)
_cell_length_c  12.4252(9)
_cell_angle_alpha  90
_cell_angle_beta  105.260(7)
_cell_angle_gamma  90
_cell_volume  965.7(2)
_cell_formula_units_z  4
_cell_measurement_temperature  288
_exptl_crystal_density_diffrn  1.83
_diffrn_ambient_temperature  288
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_calc_attached_atom
_atom_site_type_symbol
FE  0.29087(3)  0.04188(6)  0.56742(3)  0.0324(2)  Uij  ? ?  Fe
C1  0.2633(2)  -0.0059(4)  0.7131(2)  0.039(2)  Uij  ? ?  C
O1  0.2435(2)  -0.0386(3)  0.8007(2)  0.061(1)  Uij  ? ?  O
C2  0.4263(2)  0.1696(4)  0.6293(2)  0.042(2)  Uij  ? ?  C
O2  0.5067(2)  0.2504(3)  0.6634(2)  0.059(1)  Uij  ? ?  O
C3  0.2089(2)  0.2630(4)  0.5445(2)  0.037(2)  Uij  ? ?  C
O3  0.1566(2)  0.3967(3)  0.5274(2)  0.055(1)  Uij  ? ?  O
C4  0.3506(2)  -0.1959(4)  0.5627(2)  0.038(2)  Uij  ? ?  C
O4  0.3829(2)  -0.3475(3)  0.5582(2)  0.055(1)  Uij  ? ?  O
C5  0.1477(2)  -0.0844(4)  0.4807(3)  0.036(2)  Uij  ? ?  C
O5  0.0835(2)  -0.1678(3)  0.5230(2)  0.052(1)  Uij  ? ?  O
C6  0.3063(2)  0.0798(4)  0.4040(2)  0.040(2)  Uij  ? ?  C
O6  0.3819(2)  0.1472(3)  0.3708(2)  0.057(1)  Uij  ? ?  O
O7  0.2146(2)  0.0233(3)  0.3118(2)  0.047(1)  Uij  ? ?  O
C7  0.1279(2)  -0.0632(4)  0.3489(2)  0.040(2)  Uij  ? ?  C
C8  0.0374(3)  -0.1199(6)  0.2704(3)  0.060(2)  Uij  ? ?  C
H1  0.0362  -0.0988  0.1946  0.0834  Uiso  calc  C8  H
H2  -0.0279  -0.1826  0.2885  0.0834  Uiso  calc  C8  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
_atom_site_aniso_type_symbol
FE  0.0255(2)  0.0330(2)  0.0404(2)  0.0010(2)  0.0073(1)  0.0016(2)  Fe
C1  0.029(1)  0.044(2)  0.046(2)  -0.000(1)  0.004(1)  0.000(2)  C
O1  0.062(1)  0.069(1)  0.052(1)  -0.007(1)  0.023(1)  0.006(1)  O
C2  0.035(1)  0.043(2)  0.050(2)  0.003(1)  0.012(1)  -0.001(2)  C
O2  0.033(1)  0.070(2)  0.087(2)  -0.014(1)  0.012(1)  -0.015(1)  O
C3  0.028(1)  0.038(2)  0.048(2)  -0.002(1)  0.012(1)  0.001(2)  C
O3  0.047(1)  0.044(1)  0.081(2)  0.011(1)  0.015(1)  0.003(1)  O
C4  0.029(1)  0.047(2)  0.042(2)  -0.004(1)  0.003(1)  0.003(2)  C
O4  0.045(1)  0.039(1)  0.094(2)  0.009(1)  0.011(1)  -0.002(1)  O
C5  0.026(1)  0.032(2)  0.056(2)  0.007(1)  0.007(1)  0.001(1)  C
O5  0.034(1)  0.053(1)  0.079(1)  -0.008(1)  0.014(1)  0.010(1)  O
C6  0.030(1)  0.045(2)  0.047(2)  0.003(1)  0.007(1)  0.004(1)  C
O6  0.041(1)  0.070(1)  0.066(1)  -0.005(1)  0.0247(9)  0.010(1)  O
O7  0.037(1)  0.072(1)  0.038(1)  -0.003(1)  0.0064(8)  -0.000(1)  O
C7  0.030(1)  0.043(2)  0.049(2)  0.002(1)  0.004(1)  -0.010(2)  C
C8  0.038(2)  0.081(2)  0.068(2)  -0.004(2)  0.005(2)  -0.020(2)  C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE  C1  1.948(3)  . .  ?
FE  C2  1.791(3)  . .  ?
FE  C3  1.791(3)  . .  ?
FE  C4  1.800(3)  . .  ?
FE  C5  1.935(3)  . .  ?
FE  C6  2.101(3)  . .  ?
C1  O1  1.192(4)  . .  ?
C2  O2  1.074(3)  . .  ?
C3  O3  1.099(3)  . .  ?
C4  O4  1.125(4)  . .  ?
C5  O5  1.170(4)  . .  ?
C5  C7  1.599(4)  . .  ?
C6  O6  1.161(4)  . .  ?
C6  O7  1.398(3)  . .  ?
O6  O7  2.070(3)  . .  ?
O7  C7  1.352(4)  . .  ?
C7  C8  1.291(4)  . .  ?