#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005324.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_2005324
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first  2148
_journal_page_last  2150
_publ_section_title
;
The AsF~6~^-^ Salt of a 1,2-Dithia-4-azolylium Cation with Sterically
Demanding Substituents
;
_chemical_formula_moiety  'C16 H14 N S2 +, As F6 -'
_chemical_formula_sum  'C16 H14 As F6 N S2'
_chemical_formula_weight  473.32
_symmetry_cell_setting  monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
_cell_length_a  18.130(6)
_cell_length_b  12.194(4)
_cell_length_c  8.461(3)
_cell_angle_alpha  90.00
_cell_angle_beta  108.82(3)
_cell_angle_gamma  90.00
_cell_volume  1770.5(10)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.776
_cell_measurement_temperature  160(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 S 1 0.44178(5) 0.85943(6) 0.21876(10) 0.0333(2)
 N 1 0.5000 0.6607(3) 0.2500 0.0247(7)
 C1 1 0.4349(2) 0.7184(2) 0.2185(3) 0.0248(6)
 C2 1 0.3575(2) 0.6696(3) 0.1843(4) 0.0333(7)
 C3 1 0.3008(2) 0.7322(4) 0.2318(5) 0.0488(9)
 H3 1 0.3139(2) 0.8031(4) 0.2790(5) 0.059
 C4 1 0.2285(2) 0.6907(4) 0.2097(6) 0.0571(11)
 H4 1 0.1910(2) 0.7313(4) 0.2421(6) 0.069
 C5 1 0.2113(2) 0.5880(4) 0.1390(5) 0.0538(11)
 H5 1 0.1611(2) 0.5584(4) 0.1242(5) 0.065
 C6 1 0.2630(2) 0.5265(4) 0.0890(5) 0.0530(10)
 H6 1 0.2478(2) 0.4568(4) 0.0390(5) 0.064
 C7 1 0.3395(2) 0.5669(3) 0.1116(4) 0.0421(8)
 C8 1 0.3934(2) 0.4999(3) 0.0540(5) 0.0498(9)
 H8A 1 0.3646(4) 0.4403(15) -0.0168(31) 0.075
 H8B 1 0.4338(10) 0.4691(20) 0.1508(5) 0.075
 H8C 1 0.4179(13) 0.5459(6) -0.0102(31) 0.075
 As 1 0.5000 0.18651(4) 0.2500 0.0315(2)
 F1 1 0.4085(2) 0.1852(3) 0.1079(3) 0.0795(9)
 F2 1 0.5278(2) 0.2834(2) 0.1353(3) 0.0674(8)
 F3 1 0.5275(2) 0.0871(2) 0.1369(3) 0.0571(6)
_cod_database_code 2005324