#------------------------------------------------------------------------------
#$Date: 2009-12-10 17:47:15 +0100 (Thu, 10 Dec 2009) $
#$Revision: 936 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008161.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_2008161
_journal_name_full               'Acta Crystallographica Section C'
_journal_year                    1999
_journal_volume                  55
_journal_page_first              190
_journal_page_last               192
_publ_section_title
;
Bis(tetramethylammonium) tetra-\m~3~-sulfido-tetrakis
[(2,2-dimethylpropanethiolato-S)iron]:
a heterocubane complex anion with crystallographically
imposed \=42m symmetry
;
loop_
_publ_author_name
'Ralf Hauptmann'
'J\"org Schneider'
'Martin K\"ockerling'
'Gerald Henkel'
_chemical_formula_moiety         'C28 H68 Fe4 N2 S8'
_chemical_formula_sum            'C28 H68 Fe4 N2 S8'
_chemical_formula_weight         912.72
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_length_a                   11.4950(10)
_cell_length_b                   11.4950(10)
_cell_length_c                   19.134(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2528.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_exptl_crystal_density_diffrn    1.199
_diffrn_ambient_temperature      150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z'
'x, -y, -z'
'-y, -x, z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
Fe 0.08442(6) 0.08442 0.04928(5) 0.0378(4) Uani Fe
S1 0.1110(1) 0.1110 -0.0659(1) 0.0472(5) Uani S
S2 0.1972(2) 0.1972 0.1160(2) 0.0910(10) Uani S
C1 0.1477(7) 0.1477 0.2046(6) 0.068(3) Uani C
H1A 0.1612(7) 0.0656 0.2090(6) 0.128(17) Uiso H
H1B 0.0656(7) 0.1612 0.2090(6) 0.128(17) Uiso H
C2 0.2080(7) 0.2080 0.2646(6) 0.065(3) Uani C
C3 0.187(1) 0.3391(9) 0.2624(6) 0.095(3) Uani C
H3A 0.214(1) 0.37420(10) 0.2199(6) 0.128(17) Uiso H
H3B 0.105(1) 0.35020(10) 0.2667(6) 0.128(17) Uiso H
H3C 0.226(1) 0.37450(10) 0.3015(6) 0.128(17) Uiso H
C4 0.159(1) 0.159 0.3327(7) 0.090(4) Uani C
H4A 0.173(1) 0.07690(10) 0.3356(7) 0.128(17) Uiso H
H4B 0.198(1) 0.198 0.3705(7) 0.128(17) Uiso H
H4C 0.077(1) 0.17340(10) 0.3357(7) 0.128(17) Uiso H
N 0.5 0 0.5 0.079(4) Uani N
C5 0.430(2) 0.07750(10) 0.4569(8) 0.136(6) Uani C
H5A 0.384(2) 0.12750(10) 0.4862(8) 0.128(17) Uiso H
H5B 0.480(2) 0.12390(10) 0.4280(8) 0.128(17) Uiso H
H5C 0.380(2) 0.03170(10) 0.4280(8) 0.128(17) Uiso H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.0439(4) 0.0439(4) 0.0258(5) -0.0072(4) -0.0036(3) -0.0036(3)
S1 0.0535(7) 0.0535(7) 0.0348(9) -0.0083(8) 0.0100(5) 0.0100(5)
S2 0.104(2) 0.104(2) 0.0629(15) -0.051(2) -0.0200(9) -0.0200(9)
C1 0.074(4) 0.074(4) 0.055(6) -0.017(5) -0.011(3) -0.011(3)
C2 0.070(4) 0.070(4) 0.055(5) -0.004(5) -0.015(3) -0.015(3)
C3 0.131(9) 0.076(6) 0.077(6) -0.009(6) -0.030(6) -0.027(5)
C4 0.107(7) 0.107(7) 0.056(6) -0.018(8) -0.014(5) -0.014(5)
N 0.109(11) 0.046(6) 0.081(9) 0 0 0
C5 0.174(14) 0.089(8) 0.144(12) 0.026(8) -0.002(11) 0.056(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe S2 . 2.235(3) yes
Fe S1 . 2.246(2) yes
Fe S1 4 2.289(2) yes
Fe S1 3 2.289(2) no
Fe Fe 3 2.706(2) yes
Fe Fe 4 2.706(2) no
Fe Fe 2 2.745(2) yes
S1 Fe 4 2.289(2) no
S1 Fe 3 2.289(2) no
S2 C1 . 1.877(12) yes
C1 C2 . 1.509(14) no
C2 C3 8 1.526(12) no
C2 C3 . 1.526(12) no
C2 C4 . 1.53(2) no
N C5 5_656 1.456(12) no
N C5 6_556 1.456(12) no
N C5 2_655 1.456(12) no
N C5 . 1.456(12) no