#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060588.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_4060588
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050684p
_journal_year                    2006
_chemical_formula_sum            'C32 H32 Fe2 N2 O4'
_chemical_formula_weight         620.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.839(19)
_cell_angle_beta                 99.014(19)
_cell_angle_gamma                107.913(19)
_cell_formula_units_Z            1
_cell_length_a                   7.093(9)
_cell_length_b                   7.925(10)
_cell_length_c                   10.999(13)
_cell_measurement_temperature    293(2)
_cell_volume                     553.3(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.862
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.11929(6) 0.49075(6) 0.43629(4) 0.02046(16) Uani 1 1 d . . .
O1 O 0.2800(3) 0.6553(3) 0.6941(2) 0.0360(6) Uani 1 1 d . . .
O2 O 0.1310(4) 0.1659(3) 0.4649(2) 0.0389(6) Uani 1 1 d . . .
N1 N 0.2123(4) 0.2868(4) -0.1250(3) 0.0314(6) Uani 1 1 d . . .
C1 C 0.1531(5) 0.5855(4) 0.6084(3) 0.0242(6) Uani 1 1 d . . .
C2 C 0.1225(5) 0.2928(5) 0.4521(3) 0.0264(7) Uani 1 1 d . . .
C3 C 0.3690(4) 0.5432(4) 0.3735(3) 0.0251(6) Uani 1 1 d . . .
H3 H 0.4709 0.4844 0.3844 0.030 Uiso 1 1 calc R . .
C4 C 0.3740(5) 0.6986(4) 0.4528(3) 0.0283(7) Uani 1 1 d . . .
H4 H 0.4791 0.7752 0.5329 0.034 Uiso 1 1 calc R . .
C5 C 0.2165(5) 0.7350(4) 0.4039(3) 0.0285(7) Uani 1 1 d . . .
H5 H 0.1824 0.8436 0.4415 0.034 Uiso 1 1 calc R . .
C6 C 0.1158(5) 0.6044(4) 0.2919(3) 0.0242(6) Uani 1 1 d . . .
H6 H -0.0069 0.5992 0.2335 0.029 Uiso 1 1 calc R . .
C7 C 0.2075(4) 0.4837(4) 0.2724(3) 0.0206(6) Uani 1 1 d . . .
C8 C 0.1686(4) 0.3373(4) 0.1579(3) 0.0226(6) Uani 1 1 d . . .
C9 C 0.1954(6) 0.1789(4) 0.1850(3) 0.0357(8) Uani 1 1 d . . .
H9A H 0.3307 0.2141 0.2380 0.054 Uiso 1 1 calc R . .
H9B H 0.1771 0.0861 0.1054 0.054 Uiso 1 1 calc R . .
H9C H 0.0964 0.1293 0.2298 0.054 Uiso 1 1 calc R . .
C10 C -0.0324(5) 0.2868(5) 0.0818(3) 0.0394(9) Uani 1 1 d . . .
H10A H -0.1297 0.2363 0.1274 0.059 Uiso 1 1 calc R . .
H10B H -0.0527 0.1949 0.0013 0.059 Uiso 1 1 calc R . .
H10C H -0.0510 0.3948 0.0652 0.059 Uiso 1 1 calc R . .
C11 C 0.3178(5) 0.4161(4) 0.0915(3) 0.0263(7) Uani 1 1 d . . .
H11A H 0.2916 0.5211 0.0720 0.032 Uiso 1 1 calc R . .
H11B H 0.4522 0.4644 0.1507 0.032 Uiso 1 1 calc R . .
C12 C 0.3239(4) 0.2967(4) -0.0233(3) 0.0237(6) Uani 1 1 d . . .
C13 C 0.4493(5) 0.2090(5) -0.0228(3) 0.0331(7) Uani 1 1 d . . .
H13 H 0.5330 0.2192 0.0547 0.040 Uiso 1 1 calc R . .
C14 C 0.4579(6) 0.1074(5) -0.1303(4) 0.0411(9) Uani 1 1 d . . .
H14 H 0.5466 0.0420 -0.1316 0.049 Uiso 1 1 calc R . .
C15 C 0.3435(6) 0.0977(5) -0.2345(4) 0.0432(9) Uani 1 1 d . . .
H15 H 0.3467 0.0254 -0.3139 0.052 Uiso 1 1 calc R . .
C16 C 0.2250(6) 0.1887(5) -0.2280(3) 0.0384(8) Uani 1 1 d . . .
H16 H 0.1423 0.1819 -0.3048 0.046 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.626(4) . ?
Fe1 C1 1.784(4) 2_566 ?
Fe1 C1 1.809(4) . ?
Fe1 C3 1.963(4) . ?
Fe1 C5 1.984(4) . ?
Fe1 C4 1.984(4) . ?
Fe1 C7 1.993(3) . ?
Fe1 C6 2.005(4) . ?
Fe1 Fe1 2.376(2) 2_566 ?
O1 C1 1.088(4) . ?
O2 C2 1.066(4) . ?
N1 C12 1.236(4) . ?
N1 C16 1.245(4) . ?
C1 Fe1 1.784(4) 2_566 ?
C3 C4 1.315(4) . ?
C3 C7 1.338(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.305(5) . ?
C4 H4 0.9800 . ?
C5 C6 1.326(5) . ?
C5 H5 0.9800 . ?
C6 C7 1.309(4) . ?
C6 H6 0.9800 . ?
C7 C8 1.415(4) . ?
C8 C9 1.417(5) . ?
C8 C10 1.417(5) . ?
C8 C11 1.448(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.401(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.286(5) . ?
C13 C14 1.283(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.267(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.265(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
