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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/39/4123981.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_4123981
loop_
_publ_author_name
'Dahl, L.F.'
'Feltham, R.D.'
'de Gil, E.R.'
_publ_section_title
;
 The solid-state structures of dinitrosyliron iodide and dinitrosylcobalt
 iodide: the stereochemical consequences of strong metal-metal
 interactions in ligand-bridged complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1653
_journal_page_last               1664
_journal_volume                  91
_journal_year                    1969
_chemical_formula_sum            'Fe I N2 O2'
_chemical_name_systematic        'Fe (N O)2 I'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2n'
_symmetry_space_group_name_H-M   'P 1 1 21/n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                109.96
_cell_formula_units_Z            8
_cell_length_a                   12.3
_cell_length_b                   12.57
_cell_length_c                   6.98
_cell_volume                     1014.359
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Dahl_JACSAT_1969_1356.cif
_cod_data_source_block           Fe1I1N2O2
_cod_original_sg_symbol_Hall     '-P 2ybc (z,x-z,y)'
_cod_original_formula_sum        'Fe1 I1 N2 O2'
_cod_database_code               4123981
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z+1/2
-x,-y,-z
x-1/2,y-1/2,-z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
N1 N+1 -0.0087 0.1846 -0.2161 1 0.0
I1 I-1 -0.0609 0.0594 0.2411 1 0.0
Fe1 Fe+3 0.0604 0.1201 -0.0646 1 0.0
N3 N+1 -0.1857 0.5094 0.2794 1 0.0
Fe2 Fe+3 -0.1246 0.4441 0.4245 1 0.0
O3 O-2 -0.2519 0.529 0.1688 1 0.0
O2 O-2 0.2848 0.2609 0.026 1 0.0
N2 N+1 0.197 0.1914 -0.0065 1 0.0
O4 O-2 -0.2801 0.2266 0.4815 1 0.0
O1 O-2 -0.0257 0.2526 -0.2831 1 0.0
N4 N+1 -0.2055 0.3145 0.4831 1 0.0
I2 I-1 0.0637 0.4397 0.2649 1 0.0
