#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004090.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_2004090
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first     2249
_journal_page_last     2252
_publ_section_title
;
Hexakis(dimethyl sulfoxide-O)iron(III) Trinitrate
;
_chemical_formula_sum            'C12 H36 Fe N3 O15 S6'
_[local]_cod_chemical_formula_sum_orig 'C12 H36 Fe1 N3 O15 S6'
_chemical_formula_weight     710.64
_symmetry_cell_setting    'trigonal'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_H-M  'R -3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
'2/3+x,1/3+y,1/3+z'
'1/3+x,2/3+y,2/3+z'
'-y,x-y,z'
'2/3-y,1/3+x-y,1/3+z'
'1/3-y,2/3+x-y,2/3+z'
'-x+y,-x,z'
'2/3-x+y,1/3-x,1/3+z'
'1/3-x+y,2/3-x,2/3+z'
'-x,-y,-z'
'2/3-x,1/3-y,1/3-z'
'1/3-x,2/3-y,2/3-z'
y,-x+y,-z
'2/3+y,1/3-x+y,1/3-z'
'1/3+y,2/3-x+y,2/3-z'
x-y,+x,-z
'2/3+x-y,1/3+x,1/3-z'
'1/3+x-y,2/3+x,2/3-z'
_cell_length_a     11.5180(10)
_cell_length_b     11.5180(10)
_cell_length_c     19.966(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     2293.8(5)
_cell_formula_units_Z     3
_exptl_crystal_density_diffrn     1.543
_cell_measurement_temperature     294
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1 0 0 0 .0313
S1 .18212(9) -.08524(9) .07947(5) .0395
O1 .1585(2) .0281(2) .05570(10)
                              .0376
O2 .1054(3) .1066(3) .2518(2) .0775
O3 .0890(10)
           .0930(10)
                   .4652(6) .1732
N1 0 0 .2517(3) .0490
N2 0 0 .5 .1010
C1 .2724(4) -.0204(4) .1543(2) .0537
C2 .3128(4) -.0705(5) .0276(2) .0594
H1 .2935
        -0.0855 .1734 .0720
H2 .3541 .0595 .1460 .0720
H3 .2207
        -0.0049 .1860 .0720
H4 .3355
        -0.1382 .0394 .0738
H5 .2863
        -0.0832
               -0.0183 .0738
H6 .3910 .0149 .0328 .0738
_cod_database_code 2004090