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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/44/4124422.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_4124422
loop_
_publ_author_name
'Chu, C.T.-W.'
'Lo, F.Y.K.'
'Dahl, L.F.'
_publ_section_title
;
 The (Fe4 (N O)4 (mue-S)4)n series (n=0,-1) which possesses a cubanelike
 Fe4 S4 core: direct evidence for the antibonding tetrametal character of
 the unpaired electron upon a one-electron reduction of a completely
 bonding tetrahedral metal cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3409
_journal_page_last               3422
_journal_volume                  104
_journal_year                    1982
_chemical_formula_sum            'Fe4 N4 O4 S4'
_chemical_name_systematic        'Fe4 (N O)4 S4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.66
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.35
_cell_length_b                   9.627
_cell_length_c                   10.407
_cell_volume                     1202.325
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Chu_JACSAT_1982_767.cif
_cod_data_source_block           Fe4N4O4S4
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               4124422
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
N3 N+2 -0.2154 0.3719 0.1453 1 0.0
N1 N+2 0.1626 0.2995 -0.0235 1 0.0
S3 S-2 -0.0356 0.2259 0.3846 1 0.0
O4 O-2 0.2141 0.4965 0.5808 1 0.0
O1 O-2 0.1996 0.3074 -0.117 1 0.0
Fe4 Fe+2 0.1097 0.3454 0.3545 1 0.0
S1 S-2 -0.0463 0.151 0.053 1 0.0
Fe2 Fe+2 0.0441 0.0955 0.2577 1 0.0
N2 N+2 0.0451 -0.0744 0.2871 1 0.0
N4 N+2 0.1726 0.4345 0.4881 1 0.0
Fe1 Fe+2 0.1037 0.2845 0.1038 1 0.0
Fe3 Fe+2 -0.0841 0.3158 0.1834 1 0.0
S2 S-2 0.2125 0.1877 0.2817 1 0.0
O2 O-2 0.0452 -0.1919 0.3025 1 0.0
O3 O-2 -0.3074 0.4075 0.1227 1 0.0
S4 S-2 0.0429 0.4778 0.1795 1 0.0
