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#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100771.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_7100771
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            'C14 H14 F12 N2 O8 Ru S4'
_chemical_formula_weight         795.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.438(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.760(5)
_cell_length_b                   14.354(6)
_cell_length_c                   17.295(7)
_cell_measurement_temperature    203(2)
_cell_volume                     2642(2)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    2.000
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100771
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_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
Ru1 Ru -0.00326(5) 0.12295(3) 0.22854(3) 0.02531(19) Uani 1 1 d . . .
S1 S 0.10014(16) 0.28969(11) 0.30185(9) 0.0305(4) Uani 1 1 d . . .
S2 S -0.14019(18) 0.34761(12) 0.22402(11) 0.0390(4) Uani 1 1 d . . .
S3 S 0.14675(18) 0.15905(12) 0.07132(10) 0.0342(4) Uani 1 1 d . . .
S4 S 0.16798(17) 0.25351(12) -0.06648(10) 0.0350(4) Uani 1 1 d . . .
O1 O 0.1571(4) 0.1983(3) 0.3006(3) 0.0342(11) Uani 1 1 d . . .
O2 O 0.1685(5) 0.3693(3) 0.2845(3) 0.0454(13) Uani 1 1 d . . .
O3 O -0.2592(5) 0.3038(4) 0.2140(3) 0.0499(14) Uani 1 1 d . . .
O4 O -0.1149(6) 0.4300(4) 0.2683(4) 0.0569(15) Uani 1 1 d . . .
O5 O 0.0890(5) 0.1863(3) 0.1392(3) 0.0374(11) Uani 1 1 d . . .
O6 O 0.1004(6) 0.0769(4) 0.0319(3) 0.0564(16) Uani 1 1 d . . .
O7 O 0.2025(5) 0.1682(4) -0.0998(3) 0.0490(13) Uani 1 1 d . . .
O8 O 0.2306(5) 0.3372(4) -0.0810(3) 0.0495(14) Uani 1 1 d . . .
N1 N -0.0344(5) 0.2688(4) 0.2515(3) 0.0290(12) Uani 1 1 d . . .
N2 N 0.1590(6) 0.2497(4) 0.0243(3) 0.0359(13) Uani 1 1 d . . .
F1 F 0.0353(7) 0.3867(4) 0.4186(3) 0.0813(18) Uani 1 1 d . . .
F2 F 0.1815(5) 0.2882(5) 0.4497(3) 0.0837(19) Uani 1 1 d . . .
F3 F -0.0084(5) 0.2427(4) 0.4224(3) 0.0672(15) Uani 1 1 d . . .
F4 F 0.0025(5) 0.4040(4) 0.1232(3) 0.0666(14) Uani 1 1 d . . .
F5 F -0.1354(5) 0.3027(4) 0.0775(3) 0.0644(14) Uani 1 1 d . . .
F6 F -0.1915(5) 0.4442(4) 0.0975(3) 0.0756(17) Uani 1 1 d . . .
F7 F 0.3773(6) 0.1139(5) 0.0608(4) 0.095(2) Uani 1 1 d . . .
F8 F 0.3577(5) 0.2026(5) 0.1587(3) 0.0827(18) Uani 1 1 d . . .
F9 F 0.3068(6) 0.0594(4) 0.1617(4) 0.097(2) Uani 1 1 d . . .
F10 F -0.0400(5) 0.3493(5) -0.0820(4) 0.0821(17) Uani 1 1 d . . .
F11 F -0.0677(5) 0.2017(5) -0.0939(4) 0.0869(19) Uani 1 1 d . . .
F12 F -0.0030(7) 0.2790(6) -0.1858(3) 0.117(3) Uani 1 1 d . . .
C1 C 0.0035(7) 0.0044(4) 0.3077(4) 0.0322(15) Uani 1 1 d . . .
C2 C 0.0293(7) -0.0261(4) 0.2324(4) 0.0344(16) Uani 1 1 d . . .
H2 H 0.1017 -0.0603 0.2291 0.041 Uiso 1 1 calc R . .
C3 C -0.0517(7) -0.0056(5) 0.1653(4) 0.0379(17) Uani 1 1 d . . .
H3 H -0.0327 -0.0268 0.1175 0.046 Uiso 1 1 calc R . .
C4 C -0.1642(7) 0.0473(5) 0.1666(4) 0.0379(17) Uani 1 1 d . . .
C5 C -0.1886(6) 0.0764(5) 0.2410(4) 0.0350(16) Uani 1 1 d . . .
H5 H -0.2608 0.1110 0.2442 0.042 Uiso 1 1 calc R . .
C6 C -0.1087(7) 0.0555(5) 0.3097(4) 0.0340(15) Uani 1 1 d . . .
H6 H -0.1293 0.0753 0.3574 0.041 Uiso 1 1 calc R . .
C7 C 0.0899(7) -0.0120(5) 0.3831(4) 0.0411(17) Uani 1 1 d . . .
H7 H 0.0857 0.0435 0.4156 0.049 Uiso 1 1 calc R . .
C8 C 0.0340(9) -0.0934(7) 0.4248(5) 0.060(2) Uani 1 1 d . . .
H8A H -0.0522 -0.0803 0.4289 0.090 Uiso 1 1 calc R . .
H8B H 0.0807 -0.1012 0.4761 0.090 Uiso 1 1 calc R . .
H8C H 0.0388 -0.1496 0.3952 0.090 Uiso 1 1 calc R . .
C9 C 0.2244(8) -0.0268(7) 0.3751(5) 0.059(2) Uani 1 1 d . . .
H9A H 0.2722 -0.0365 0.4259 0.089 Uiso 1 1 calc R . .
H9B H 0.2558 0.0270 0.3514 0.089 Uiso 1 1 calc R . .
H9C H 0.2319 -0.0805 0.3430 0.089 Uiso 1 1 calc R . .
C10 C -0.2477(8) 0.0727(6) 0.0932(5) 0.052(2) Uani 1 1 d . . .
H10A H -0.2148 0.0468 0.0493 0.078 Uiso 1 1 calc R . .
H10B H -0.2517 0.1393 0.0883 0.078 Uiso 1 1 calc R . .
H10C H -0.3304 0.0485 0.0948 0.078 Uiso 1 1 calc R . .
C11 C 0.0747(8) 0.3031(6) 0.4052(4) 0.0444(19) Uani 1 1 d . . .
C12 C -0.1119(8) 0.3759(6) 0.1233(5) 0.052(2) Uani 1 1 d . . .
C13 C 0.3085(9) 0.1316(6) 0.1172(6) 0.059(2) Uani 1 1 d . . .
C14 C 0.0044(9) 0.2740(8) -0.1095(6) 0.063(2) 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
Ru1 C5 2.143(7) . ?
Ru1 O5 2.156(5) . ?
Ru1 C6 2.159(6) . ?
Ru1 N1 2.166(5) . ?
Ru1 C2 2.168(6) . ?
Ru1 C3 2.170(7) . ?
Ru1 C1 2.179(6) . ?
Ru1 C4 2.186(7) . ?
Ru1 O1 2.251(4) . ?
Ru1 S1 2.8566(19) . ?
S1 O2 1.415(5) . ?
S1 O1 1.449(5) . ?
S1 N1 1.604(6) . ?
S1 C11 1.858(8) . ?
S2 O3 1.414(6) . ?
S2 O4 1.414(6) . ?
S2 N1 1.625(6) . ?
S2 C12 1.857(9) . ?
S3 O6 1.416(5) . ?
S3 O5 1.459(5) . ?
S3 N2 1.550(6) . ?
S3 C13 1.846(9) . ?
S4 O8 1.417(5) . ?
S4 O7 1.425(6) . ?
S4 N2 1.589(6) . ?
S4 C14 1.832(9) . ?
F1 C11 1.306(9) . ?
F2 C11 1.303(9) . ?
F3 C11 1.310(9) . ?
F4 C12 1.295(10) . ?
F5 C12 1.318(10) . ?
F6 C12 1.335(9) . ?
F7 C13 1.332(11) . ?
F8 C13 1.313(11) . ?
F9 C13 1.293(9) . ?
F10 C14 1.299(11) . ?
F11 C14 1.347(11) . ?
F12 C14 1.312(11) . ?
C1 C6 1.418(10) . ?
C1 C2 1.438(10) . ?
C1 C7 1.505(10) . ?
C2 C3 1.378(10) . ?
C3 C4 1.431(11) . ?
C4 C5 1.413(10) . ?
C4 C10 1.489(10) . ?
C5 C6 1.393(10) . ?
C7 C9 1.489(11) . ?
C7 C8 1.540(11) . ?
