#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/21/2202111.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_2202111
loop_
_publ_author_name
'Bohari M. Yamin'
'Ali, Noorshida M.'
_publ_section_title
;
[4](1)(2,3-Diazabuta-1,3-dien)ferrocenophane
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m95
_journal_page_last               m96
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C12 H10 N2)]'
_chemical_formula_moiety         'C22 H20 Fe2 N2'
_chemical_formula_sum            'C22 H20 Fe2 N2'
_chemical_formula_weight         424.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.726(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5844(11)
_cell_length_b                   10.0804(14)
_cell_length_c                   12.1698(16)
_cell_measurement_temperature    293(2)
_cell_volume                     895.6(2)
_diffrn_ambient_temperature      570(2)
_exptl_crystal_density_diffrn    1.573
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2202111
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Fe1 0.21391(8) 0.17990(6) 0.66550(5) 0.0382(2) Uani d . 1 . . Fe
N1 0.5127(5) 0.0291(4) 0.9489(3) 0.0515(10) Uani d . 1 . . N
C1 0.3819(6) 0.0329(4) 0.7474(4) 0.0413(10) Uani d . 1 . . C
C2 0.4848(6) 0.1360(5) 0.7116(4) 0.0481(12) Uani d . 1 . . C
H2 0.5824 0.1893 0.7614 0.058 Uiso calc R 1 . . H
C3 0.4218(7) 0.1455(5) 0.5915(4) 0.0513(12) Uani d . 1 . . C
H3 0.4665 0.2079 0.5435 0.062 Uiso calc R 1 . . H
C4 0.2792(7) 0.0515(5) 0.5526(4) 0.0531(12) Uani d . 1 . . C
H4 0.2086 0.0384 0.4730 0.064 Uiso calc R 1 . . H
C5 0.2544(6) -0.0188(4) 0.6473(4) 0.0463(11) Uani d . 1 . . C
H5 0.1648 -0.0895 0.6453 0.056 Uiso calc R 1 . . H
C6 0.0924(7) 0.2555(5) 0.7805(4) 0.0588(14) Uani d . 1 . . C
H6 0.1121 0.2259 0.8596 0.071 Uiso calc R 1 . . H
C7 0.1899(7) 0.3549(5) 0.7429(5) 0.0596(14) Uani d . 1 . . C
H7 0.2913 0.4062 0.7912 0.072 Uiso calc R 1 . . H
C8 0.1201(7) 0.3685(5) 0.6254(5) 0.0598(14) Uani d . 1 . . C
H8 0.1639 0.4308 0.5768 0.072 Uiso calc R 1 . . H
C9 -0.0228(7) 0.2761(6) 0.5883(5) 0.0637(15) Uani d . 1 . . C
H9 -0.0973 0.2631 0.5096 0.076 Uiso calc R 1 . . H
C10 -0.0407(7) 0.2067(5) 0.6852(5) 0.0588(14) Uani d . 1 . . C
H10 -0.1301 0.1367 0.6860 0.071 Uiso calc R 1 . . H
C11 0.3885(7) -0.0100(4) 0.8623(4) 0.0493(11) Uani d . 1 . . C
H11 0.2990 -0.0680 0.8728 0.059 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 0.0403(4) 0.0338(3) 0.0438(4) 0.0017(3) 0.0170(3) -0.0024(3)
N1 0.051(2) 0.051(2) 0.052(3) 0.0000(19) 0.013(2) 0.008(2)
C1 0.047(3) 0.037(2) 0.041(3) 0.005(2) 0.012(2) 0.004(2)
C2 0.036(2) 0.046(3) 0.065(4) 0.002(2) 0.019(2) -0.001(2)
C3 0.059(3) 0.045(3) 0.061(3) 0.009(2) 0.035(3) 0.003(2)
C4 0.070(3) 0.044(3) 0.048(3) 0.011(2) 0.020(2) -0.003(2)
C5 0.061(3) 0.034(2) 0.048(3) 0.004(2) 0.022(2) -0.007(2)
C6 0.069(4) 0.062(3) 0.057(3) 0.012(3) 0.037(3) -0.003(3)
C7 0.062(3) 0.044(3) 0.079(4) 0.002(2) 0.028(3) -0.023(3)
C8 0.067(4) 0.043(3) 0.079(4) 0.018(3) 0.036(3) 0.012(3)
C9 0.056(3) 0.071(4) 0.059(3) 0.026(3) 0.006(3) -0.008(3)
C10 0.048(3) 0.045(3) 0.093(4) -0.002(2) 0.036(3) -0.012(3)
C11 0.053(3) 0.042(3) 0.053(3) 0.003(2) 0.015(2) 0.007(2)
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 C6 . 2.022(4) ?
Fe1 C2 . 2.027(4) ?
Fe1 C10 . 2.027(4) ?
Fe1 C7 . 2.031(5) ?
Fe1 C1 . 2.031(4) ?
Fe1 C9 . 2.033(5) ?
Fe1 C8 . 2.042(5) ?
Fe1 C4 . 2.044(4) ?
Fe1 C3 . 2.047(4) ?
Fe1 C5 . 2.048(4) ?
N1 C11 . 1.271(6) yes
N1 N1 3_657 1.436(7) yes
C1 C5 . 1.432(6) ?
C1 C2 . 1.436(6) ?
C1 C11 . 1.451(6) yes
C2 C3 . 1.412(7) ?
C3 C4 . 1.419(6) ?
C4 C5 . 1.409(6) ?
C6 C7 . 1.394(7) ?
C6 C10 . 1.404(7) ?
C7 C8 . 1.390(8) ?
C8 C9 . 1.408(7) ?
C9 C10 . 1.409(7) ?