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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/39/4123982.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_4123982
loop_
_publ_author_name
'Dahl, L.F.'
'de Gil, E.R.'
'Feltham, R.D.'
_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            'Co I N2 O2'
_chemical_name_systematic        'Co (N O)2 I'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.58
_cell_length_b                   12.66
_cell_length_c                   3.86
_cell_volume                     517.019
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Dahl_JACSAT_1969_1357.cif
_cod_data_source_block           Co1I1N2O2
_cod_original_cell_volume        517.0192
_cod_original_sg_symbol_Hall     '-P 2ac 2n (-x,z,y)'
_cod_original_formula_sum        'Co1 I1 N2 O2'
_cod_database_code               4123982
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
x-1/2,-y-1/2,z
-x-1/2,y-1/2,z-1/2
x,y,-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
Co1 Co+3 0.4411 0.2892 0.75 1 0.0
O1 O-2 0.2137 0.3955 0.75 1 0.0
N1 N+1 0.3152 0.3613 0.75 1 0.0
I1 I-1 0.5887 0.3487 0.25 1 0.0
O2 O-2 0.3989 0.0721 0.75 1 0.0
N2 N+1 0.4247 0.1634 0.75 1 0.0
