#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:14:33 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301778 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/50/1535039.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_1535039
loop_
_publ_author_name
'Beck, W.'
'Enzmann, A.'
'Mayer, P.'
_publ_section_title
;
 Formation and structure of iodotrinitrosyliron, [Fe (N O)3 I]
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              105
_journal_page_last               109
_journal_volume                  631
_journal_year                    2005
_chemical_formula_sum            'Fe1.02 I1.02 N3 O3'
_chemical_name_systematic        'Fe (N O)3 I'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.5034
_cell_length_b                   7.5034
_cell_length_c                   6.5152
_cell_volume                     317.669
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Beck_ZAACAB_2005_1809.cif
_cod_data_source_block           Fe1.02I1.02N3O3
_cod_original_cell_volume        317.6688
_cod_database_code               1535039
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
y,x,z+1/2
-x+y,y,z
-x,-x+y,z+1/2
-y,-x,z
x-y,-y,z+1/2
x,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_occupancy
_atom_site_U_iso_or_equiv
Fe1 Fe 0.6667 0.3333 0.0478 1.02 0.0
I1 I 0.6667 0.3333 -0.3494 1.02 0.0
O1 O 0.8658 0.7316 0.2247 1 0.0
N1 N 0.7911 0.5822 0.1314 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139047032
