#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100772.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_7100772
loop_
_publ_author_name
'Warren Oldham'
'David A. Costa'
'Brian L. Scott'
'Michael E. Stoll'
'D. Bridget Williams'
_publ_section_title
;
Coordination chemistry of the
bis(trifluoromethylsulfonyl)imide anion: molecular interactions in room
temperature ionic liquids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416830e
_journal_year                    2005
_chemical_formula_sum            'C9 H5 F6 Fe N O6 S2'
_chemical_formula_weight         457.11
_space_group_IT_number           154
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.1524(14)
_cell_length_b                   9.1524(14)
_cell_length_c                   31.283(7)
_cell_measurement_temperature    203(2)
_cell_volume                     2269.4(7)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    2.007
_cod_database_code               7100772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.09716(8) 0.74095(8) 0.08875(2) 0.0357(2) Uani 1 1 d . . .
S1 S 0.02386(16) 0.36955(15) 0.11948(4) 0.0415(3) Uani 1 1 d . . .
S2 S 0.19426(15) 0.48531(16) 0.04187(4) 0.0414(3) Uani 1 1 d . . .
N1 N 0.0997(5) 0.5154(5) 0.08277(11) 0.0347(8) Uani 1 1 d . . .
O1 O 0.4427(6) 0.9656(6) 0.06015(18) 0.0896(17) Uani 1 1 d . . .
O2 O 0.1979(6) 0.8097(6) 0.17865(12) 0.0700(11) Uani 1 1 d . . .
O3 O 0.0001(5) 0.4412(4) 0.15737(11) 0.0632(11) Uani 1 1 d . . .
O4 O 0.1085(5) 0.2751(5) 0.12187(12) 0.0560(10) Uani 1 1 d . . .
O5 O 0.1187(5) 0.3142(5) 0.02930(12) 0.0625(10) Uani 1 1 d . . .
O6 O 0.2297(5) 0.6152(5) 0.01164(9) 0.0509(9) Uani 1 1 d . . .
C1 C -0.0635(8) 0.8353(8) 0.1018(2) 0.0600(15) Uani 1 1 d . . .
H1 H -0.0648 0.8877 0.1272 0.072 Uiso 1 1 calc R . .
C2 C 0.0358(8) 0.9160(8) 0.0659(2) 0.0680(17) Uani 1 1 d . . .
H2 H 0.1130 1.0307 0.0634 0.082 Uiso 1 1 calc R . .
C3 C -0.0025(7) 0.7923(8) 0.03443(18) 0.0622(16) Uani 1 1 d . . .
H3 H 0.0444 0.8106 0.0072 0.075 Uiso 1 1 calc R . .
C4 C -0.1224(6) 0.6382(7) 0.05115(16) 0.0498(12) Uani 1 1 d . . .
H4 H -0.1701 0.5353 0.0369 0.060 Uiso 1 1 calc R . .
C5 C -0.1603(7) 0.6631(7) 0.09317(18) 0.0493(12) Uani 1 1 d . . .
H5 H -0.2357 0.5802 0.1117 0.059 Uiso 1 1 calc R . .
C6 C 0.3109(7) 0.8737(7) 0.07146(18) 0.0557(14) Uani 1 1 d . . .
C7 C 0.1582(7) 0.7743(6) 0.14418(17) 0.0484(12) Uani 1 1 d . . .
C8 C -0.1947(7) 0.2151(6) 0.10231(19) 0.0509(13) Uani 1 1 d . . .
C9 C 0.4095(8) 0.5418(9) 0.06289(19) 0.0640(17) Uani 1 1 d . . .
F1 F -0.1962(5) 0.1385(7) 0.06753(16) 0.117(2) Uani 1 1 d . . .
F2 F -0.2842(5) 0.2820(5) 0.0963(2) 0.122(2) Uani 1 1 d . . .
F3 F -0.2637(7) 0.1020(6) 0.13108(16) 0.127(2) Uani 1 1 d . . .
F4 F 0.5217(5) 0.6356(9) 0.03470(14) 0.123(2) Uani 1 1 d . . .
F5 F 0.4421(5) 0.6311(7) 0.09779(13) 0.0976(15) Uani 1 1 d . . .
F6 F 0.4200(6) 0.4095(7) 0.07115(18) 0.1109(17) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C6 1.794(6) . ?
Fe1 C7 1.801(5) . ?
Fe1 C2 2.072(6) . ?
Fe1 N1 2.084(4) . ?
Fe1 C1 2.085(5) . ?
Fe1 C3 2.090(5) . ?
Fe1 C5 2.097(5) . ?
Fe1 C4 2.101(5) . ?
S1 O4 1.422(4) . ?
S1 O3 1.423(4) . ?
S1 N1 1.630(4) . ?
S1 C8 1.861(5) . ?
S2 O5 1.415(4) . ?
S2 O6 1.424(4) . ?
S2 N1 1.643(4) . ?
S2 C9 1.887(6) . ?
O1 C6 1.129(7) . ?
O2 C7 1.132(6) . ?
C1 C5 1.395(8) . ?
C1 C2 1.401(9) . ?
C2 C3 1.407(9) . ?
C3 C4 1.385(8) . ?
C4 C5 1.407(8) . ?
C8 F2 1.258(7) . ?
C8 F3 1.275(6) . ?
C8 F1 1.291(7) . ?
C9 F6 1.287(8) . ?
C9 F4 1.299(7) . ?
C9 F5 1.306(8) . ?
