#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100770.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_7100770
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            'C22 H34 F12 N3 O8 S4 Si Ti'
_chemical_formula_weight         900.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.299(5)
_cell_angle_beta                 102.362(4)
_cell_angle_gamma                114.124(4)
_cell_formula_units_Z            2
_cell_length_a                   10.244(3)
_cell_length_b                   12.187(3)
_cell_length_c                   15.560(4)
_cell_measurement_temperature    203(2)
_cell_volume                     1713.8(8)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.745
_cod_database_code               7100770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Si1 Si -0.25923(11) 0.13425(10) 0.24177(7) 0.0297(3) Uani 1 1 d . . .
Ti1 Ti 0.04143(7) 0.29622(6) 0.23493(4) 0.02106(19) Uani 1 1 d . . .
S1 S 0.07775(12) 0.58878(9) 0.26059(7) 0.0366(3) Uani 1 1 d . . .
S2 S 0.3423(3) 0.7387(2) 0.39448(15) 0.0428(5) Uani 0.50 1 d P . .
S2' S 0.2646(3) 0.8000(2) 0.3690(3) 0.0722(10) Uani 0.50 1 d P . .
S3 S 0.23282(10) 0.21050(9) 0.11414(6) 0.0288(2) Uani 1 1 d . . .
S4 S 0.39221(10) 0.44349(9) 0.20849(7) 0.0322(3) Uani 1 1 d . . .
N1 N -0.1602(3) 0.2162(3) 0.16874(19) 0.0233(6) Uani 1 1 d . . .
N2 N 0.1688(4) 0.6515(3) 0.3554(3) 0.0478(10) Uani 1 1 d . . .
N3 N 0.3769(3) 0.3292(3) 0.1504(2) 0.0349(8) Uani 1 1 d . . .
O1 O 0.0241(3) 0.4584(2) 0.25892(17) 0.0314(6) Uani 1 1 d . . .
O2 O 0.1298(4) 0.6349(3) 0.1869(2) 0.0636(10) Uani 1 1 d . . .
O3 O 0.431(2) 0.733(3) 0.3340(16) 0.081(5) Uani 0.50 1 d P . .
O3' O 0.240(2) 0.8445(14) 0.4515(14) 0.160(10) Uani 0.50 1 d P . .
O4 O 0.4557(16) 0.7477(18) 0.4709(11) 0.118(6) Uani 0.50 1 d P . .
O4' O 0.270(3) 0.8778(14) 0.3086(17) 0.104(9) Uani 0.50 1 d P . .
O5 O 0.1041(3) 0.2115(2) 0.13854(16) 0.0278(6) Uani 1 1 d . . .
O6 O 0.2569(3) 0.1057(3) 0.1248(2) 0.0407(7) Uani 1 1 d . . .
O7 O 0.2552(3) 0.4302(2) 0.22887(18) 0.0325(6) Uani 1 1 d . . .
O8 O 0.5198(3) 0.4883(3) 0.2789(2) 0.0519(8) Uani 1 1 d . . .
C1 C -0.0795(4) 0.1710(3) 0.3243(2) 0.0263(8) Uani 1 1 d . . .
C2 C 0.0214(4) 0.1266(3) 0.3031(2) 0.0290(8) Uani 1 1 d . . .
C3 C 0.1670(4) 0.2115(4) 0.3441(2) 0.0322(9) Uani 1 1 d . . .
C4 C 0.1594(4) 0.3110(4) 0.3914(2) 0.0342(9) Uani 1 1 d . . .
C5 C 0.0087(4) 0.2839(4) 0.3803(2) 0.0294(8) Uani 1 1 d . . .
C6 C -0.0200(5) 0.0069(4) 0.2485(3) 0.0407(10) Uani 1 1 d . . .
H6A H -0.1256 -0.0347 0.2271 0.061 Uiso 1 1 calc R . .
H6B H 0.0155 -0.0421 0.2846 0.061 Uiso 1 1 calc R . .
H6C H 0.0238 0.0211 0.1989 0.061 Uiso 1 1 calc R . .
C7 C 0.3054(5) 0.1961(5) 0.3482(3) 0.0488(12) Uani 1 1 d . . .
H7A H 0.2826 0.1228 0.3108 0.073 Uiso 1 1 calc R . .
H7B H 0.3483 0.1915 0.4084 0.073 Uiso 1 1 calc R . .
H7C H 0.3742 0.2643 0.3281 0.073 Uiso 1 1 calc R . .
C8 C 0.2890(5) 0.4171(4) 0.4485(3) 0.0477(11) Uani 1 1 d . . .
H8A H 0.2557 0.4710 0.4735 0.072 Uiso 1 1 calc R . .
H8B H 0.3552 0.4593 0.4132 0.072 Uiso 1 1 calc R . .
H8C H 0.3397 0.3891 0.4955 0.072 Uiso 1 1 calc R . .
C9 C -0.0430(5) 0.3626(4) 0.4281(3) 0.0449(11) Uani 1 1 d . . .
H9A H 0.0410 0.4335 0.4614 0.067 Uiso 1 1 calc R . .
H9B H -0.0977 0.3176 0.4679 0.067 Uiso 1 1 calc R . .
H9C H -0.1054 0.3867 0.3854 0.067 Uiso 1 1 calc R . .
C10 C -0.3760(5) 0.1984(5) 0.2792(3) 0.0477(12) Uani 1 1 d . . .
H10A H -0.3184 0.2836 0.3002 0.072 Uiso 1 1 calc R . .
H10B H -0.4127 0.1577 0.3264 0.072 Uiso 1 1 calc R . .
H10C H -0.4576 0.1873 0.2304 0.072 Uiso 1 1 calc R . .
C11 C -0.3754(5) -0.0296(4) 0.2008(4) 0.0532(12) Uani 1 1 d . . .
H11A H -0.3171 -0.0649 0.1806 0.080 Uiso 1 1 calc R . .
H11B H -0.4568 -0.0388 0.1524 0.080 Uiso 1 1 calc R . .
H11C H -0.4124 -0.0697 0.2480 0.080 Uiso 1 1 calc R . .
C12 C -0.2181(4) 0.2293(4) 0.0750(2) 0.0305(9) Uani 1 1 d . . .
C13 C -0.3650(4) 0.2380(4) 0.0651(3) 0.0417(10) Uani 1 1 d . . .
H13A H -0.4345 0.1667 0.0819 0.063 Uiso 1 1 calc R . .
H13B H -0.4030 0.2442 0.0044 0.063 Uiso 1 1 calc R . .
H13C H -0.3499 0.3087 0.1028 0.063 Uiso 1 1 calc R . .
C14 C -0.2441(5) 0.1147(4) 0.0154(3) 0.0403(10) Uani 1 1 d . . .
H14A H -0.1522 0.1087 0.0211 0.060 Uiso 1 1 calc R . .
H14B H -0.2833 0.1197 -0.0454 0.060 Uiso 1 1 calc R . .
H14C H -0.3132 0.0443 0.0332 0.060 Uiso 1 1 calc R . .
C15 C -0.1083(4) 0.3413(4) 0.0487(3) 0.0353(9) Uani 1 1 d . . .
H15A H -0.0159 0.3358 0.0554 0.053 Uiso 1 1 calc R . .
H15B H -0.0935 0.4121 0.0862 0.053 Uiso 1 1 calc R . .
H15C H -0.1457 0.3473 -0.0121 0.053 Uiso 1 1 calc R . .
C16 C -0.0939(6) 0.6060(5) 0.2547(4) 0.0552(13) Uani 1 1 d . . .
C17 C 0.3404(14) 0.8873(12) 0.3757(9) 0.059(3) Uiso 0.50 1 d P . .
C17' C 0.4431(15) 0.8002(13) 0.4072(9) 0.067(3) Uiso 0.50 1 d P . .
C18 C 0.1892(5) 0.2108(4) -0.0067(3) 0.0413(10) Uani 1 1 d . . .
C19 C 0.4243(5) 0.5563(4) 0.1328(3) 0.0487(12) Uani 1 1 d . . .
F1 F -0.1911(4) 0.5432(3) 0.1809(2) 0.0798(10) Uani 1 1 d . . .
F2 F -0.0673(5) 0.7206(3) 0.2537(3) 0.0982(13) Uani 1 1 d . . .
F3 F -0.1467(3) 0.5686(3) 0.3225(2) 0.0704(9) Uani 1 1 d . . .
F4 F 0.4763(10) 0.9727(6) 0.4032(6) 0.091(2) Uani 0.50 1 d P . .
F4' F 0.5434(8) 0.9169(8) 0.4297(7) 0.104(3) Uani 0.50 1 d P . .
F5 F 0.2593(13) 0.9060(9) 0.4207(8) 0.090(3) Uani 0.50 1 d P . .
F5' F 0.3901(10) 0.7467(10) 0.4884(7) 0.070(3) Uani 0.50 1 d P . .
F6 F 0.294(3) 0.8810(17) 0.2877(13) 0.096(6) Uani 0.50 1 d P . .
F6' F 0.473(2) 0.741(3) 0.3552(17) 0.103(6) Uani 0.50 1 d P . .
F7 F 0.0677(3) 0.1120(3) -0.04338(17) 0.0613(8) Uani 1 1 d . . .
F8 F 0.2973(3) 0.2106(3) -0.03798(18) 0.0603(8) Uani 1 1 d . . .
F9 F 0.1672(4) 0.3063(3) -0.02640(18) 0.0635(8) Uani 1 1 d . . .
F10 F 0.5270(4) 0.5581(4) 0.0943(3) 0.0843(11) Uani 1 1 d . . .
F11 F 0.3030(4) 0.5299(3) 0.0700(2) 0.0771(10) Uani 1 1 d . . .
F12 F 0.4622(5) 0.6633(3) 0.1735(3) 0.0964(13) 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
Si1 N1 1.754(3) . ?
Si1 C10 1.846(4) . ?
Si1 C11 1.854(5) . ?
Si1 C1 1.872(4) . ?
Si1 Ti1 2.9293(14) . ?
Ti1 N1 1.907(3) . ?
Ti1 O1 2.082(3) . ?
Ti1 O5 2.135(2) . ?
Ti1 O7 2.156(3) . ?
Ti1 C1 2.272(4) . ?
Ti1 C2 2.315(4) . ?
Ti1 C5 2.359(4) . ?
Ti1 C3 2.429(4) . ?
Ti1 C4 2.438(4) . ?
S1 O2 1.408(4) . ?
S1 O1 1.451(3) . ?
S1 N2 1.539(4) . ?
S1 C16 1.838(5) . ?
S2 C17' 0.967(14) . ?
S2 S2' 1.313(4) . ?
S2 F5' 1.425(11) . ?
S2 O4 1.438(16) . ?
S2 O3 1.46(2) . ?
S2 F6' 1.58(2) . ?
S2 N2 1.613(4) . ?
S2 C17 1.854(13) . ?
S2' C17 1.013(13) . ?
S2' O4' 1.36(2) . ?
S2' O3' 1.485(16) . ?
S2' F5 1.520(10) . ?
S2' F6 1.639(18) . ?
S2' N2 1.647(5) . ?
S2' C17' 1.797(14) . ?
S3 O6 1.406(3) . ?
S3 O5 1.453(3) . ?
S3 N3 1.557(3) . ?
S3 C18 1.837(4) . ?
S4 O8 1.400(3) . ?
S4 O7 1.451(3) . ?
S4 N3 1.563(3) . ?
S4 C19 1.820(5) . ?
N1 C12 1.494(5) . ?
O3 C17' 1.33(3) . ?
O3' F5 0.88(2) . ?
O3' C17 1.691(19) . ?
O4 F5' 0.773(16) . ?
O4 C17' 1.21(2) . ?
O4' C17 1.11(2) . ?
O4' F5 1.80(3) . ?
C1 C5 1.422(5) . ?
C1 C2 1.434(5) . ?
C2 C3 1.407(6) . ?
C2 C6 1.508(5) . ?
C3 C4 1.431(6) . ?
C3 C7 1.492(5) . ?
C4 C5 1.411(6) . ?
C4 C8 1.491(6) . ?
C5 C9 1.509(5) . ?
C12 C15 1.510(6) . ?
C12 C13 1.528(5) . ?
C12 C14 1.538(5) . ?
C16 F3 1.302(6) . ?
C16 F1 1.309(6) . ?
C16 F2 1.310(6) . ?
C17 F5 1.273(15) . ?
C17 F4 1.315(14) . ?
C17 F6 1.34(2) . ?
C17 C17' 1.791(18) . ?
C17' F6' 1.23(2) . ?
C17' F4' 1.346(16) . ?
C17' F5' 1.545(18) . ?
C18 F8 1.303(5) . ?
C18 F9 1.309(5) . ?
C18 F7 1.319(5) . ?
C19 F12 1.292(6) . ?
C19 F10 1.311(5) . ?
C19 F11 1.315(6) . ?
F4 F4' 1.178(11) . ?
