#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:51:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178757 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101122.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_4101122
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060186n
_journal_year                    2006
_chemical_formula_sum            'C8 H18 Fe2 N4 O4 S2'
_chemical_formula_weight         410.07
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8365(10)
_cell_length_b                   12.5824(11)
_cell_length_c                   5.7587(5)
_cell_measurement_temperature    173(2)
_cell_volume                     805.57(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.691
_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_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4101122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.5000 0.10749(2) 0.5000 0.02034(15) Uani 1 2 d S . .
S1 S 0.62806(5) 0.0000 0.39848(10) 0.01983(17) Uani 1 2 d S . .
O1 O 0.38910(12) 0.24006(11) 0.0892(3) 0.0429(4) Uani 1 1 d . . .
N1 N 0.43003(12) 0.17714(11) 0.2446(3) 0.0273(3) Uani 1 1 d . . .
C1 C 0.78472(19) 0.0000 0.6265(4) 0.0208(5) Uani 1 2 d S . .
C2 C 0.84303(18) -0.09989(16) 0.5695(4) 0.0321(4) Uani 1 1 d . . .
H2C H 0.8074(18) -0.1597(17) 0.603(4) 0.032(5) Uiso 1 1 d . . .
H2B H 0.927(2) -0.1039(16) 0.679(5) 0.049(7) Uiso 1 1 d . . .
H2A H 0.838(2) -0.1004(17) 0.396(5) 0.052(7) Uiso 1 1 d . . .
C3 C 0.7912(2) 0.0000 0.8941(5) 0.0270(5) Uani 1 2 d S . .
H3B H 0.880(3) 0.0000 1.006(5) 0.028(7) Uiso 1 2 d S . .
H3A H 0.758(2) -0.0610(17) 0.932(4) 0.044(6) Uiso 1 1 d . . .
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 N1 1.6676(14) 2_656 ?
Fe1 N1 1.6676(14) . ?
Fe1 S1 2.2531(5) 5_656 ?
Fe1 S1 2.2531(5) . ?
Fe1 Fe1 2.7049(6) 5_656 ?
S1 C1 1.869(2) . ?
S1 Fe1 2.2531(5) 5_656 ?
O1 N1 1.1685(19) . ?
C1 C3 1.516(3) . ?
C1 C2 1.523(2) 6 ?
C1 C2 1.523(2) . ?
