#------------------------------------------------------------------------------
#$Date: 2018-08-10 04:16:40 +0300 (Fri, 10 Aug 2018) $
#$Revision: 209540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/13/8101357.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_8101357
loop_
_publ_author_name
'Horn, E.'
'Zhang, S.-Z.'
'Furukawa, N.'
_publ_section_title
;
Crystal structure of S,S'-4,4'-diphenyl ether 2,5-bis(trimethylsilyl)
thiophenium bis(triflate), C₃₂H₄₈OS₂Si₄(CF₃SO₃)₂
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              557
_journal_page_last               559
_journal_paper_doi               10.1515/ncrs-2000-0443
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         '(C32 H48 F6 O1 S2 Si4) 2(C1 F3 O3 S1)'
_chemical_formula_sum            'C34 H48 F6 O7 S4 Si4'
_chemical_formula_weight         782.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.40(1)
_cell_angle_beta                 104.29(1)
_cell_angle_gamma                112.50(1)
_cell_formula_units_Z            2
_cell_length_a                   15.703(2)
_cell_length_b                   16.650(2)
_cell_length_c                   10.085(2)
_cell_measurement_temperature    296.2
_cell_volume                     2345.5(7)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.107
_refine_ls_R_factor_obs          0.0789
_refine_ls_wR_factor_obs         0.0765
_cod_original_formula_sum        'C34 H48 F6 O7 S4 Si4 '
_cod_database_code               8101357
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
S(1) 1.0703(1) 0.76872(9) 0.8963(2) 0.0509(4) Uani d . 1.00 .
S(2) 0.4380(1) 0.22611(10) 0.7369(2) 0.0513(4) Uani d . 1.00 .
S(3) 0.7312(2) 0.8748(1) 0.7880(2) 0.0899(7) Uani d . 1.00 .
S(4) 0.7656(2) 0.3849(2) 1.2213(2) 0.0924(8) Uani d . 1.00 .
Si(1) 1.1062(1) 0.9425(1) 0.7394(2) 0.0761(6) Uani d . 1.00 .
Si(2) 1.0309(1) 0.6600(1) 1.1552(2) 0.0631(6) Uani d . 1.00 .
Si(3) 0.3402(1) 0.3449(1) 0.8335(2) 0.0715(7) Uani d . 1.00 .
Si(4) 0.5662(1) 0.1105(1) 0.7858(2) 0.0634(6) Uani d . 1.00 .
F(1) 0.7906(6) 1.0105(4) 0.6624(7) 0.198(3) Uani d . 1.00 .
F(2) 0.6502(5) 0.9209(4) 0.5620(7) 0.167(3) Uani d . 1.00 .
F(3) 0.7654(6) 0.8885(6) 0.5548(7) 0.192(4) Uani d . 1.00 .
F(4) 0.617(1) 0.304(1) 1.297(2) 0.199(9) Uiso d . 0.52(2) .
F(5) 0.693(1) 0.223(1) 1.266(2) 0.148(6) Uiso d . 0.52 .
F(6) 0.755(1) 0.317(1) 1.447(2) 0.177(7) Uiso d . 0.52 .
F(7) 0.800(2) 0.273(1) 1.381(2) 0.199(10) Uiso d . 0.48 .
F(8) 0.649(1) 0.242(1) 1.284(2) 0.161(7) Uiso d . 0.48 .
F(9) 0.712(1) 0.3372(9) 1.443(1) 0.118(5) Uiso d . 0.48 .
O(1) 0.6949(3) 0.5318(3) 0.5410(4) 0.079(1) Uani d . 1.00 .
O(2) 0.6946(5) 0.9265(5) 0.8593(7) 0.140(3) Uani d . 1.00 .
O(3) 0.6686(4) 0.7861(4) 0.7377(6) 0.119(2) Uani d . 1.00 .
O(4) 0.8294(4) 0.8894(4) 0.8470(6) 0.115(2) Uani d . 1.00 .
O(5) 0.811(1) 0.3462(9) 1.140(2) 0.113(6) Uiso d . 0.44(1) .
O(6) 0.675(1) 0.389(1) 1.136(2) 0.126(7) Uiso d . 0.44 .
O(7) 0.847(1) 0.456(1) 1.324(2) 0.148(7) Uiso d . 0.44 .
O(8) 0.854(2) 0.395(1) 1.264(2) 0.211(9) Uiso d . 0.56 .
O(9) 0.766(1) 0.4641(9) 1.274(1) 0.159(6) Uiso d . 0.56 .
O(10) 0.727(1) 0.350(1) 1.095(2) 0.180(7) Uiso d . 0.56 .
C(1) 1.0494(4) 0.7612(4) 1.0627(6) 0.053(2) Uani d . 1.00 .
C(2) 1.0592(5) 0.8405(4) 1.1065(6) 0.064(2) Uani d . 1.00 .
C(3) 1.0760(5) 0.9055(4) 1.0096(8) 0.069(2) Uani d . 1.00 .
C(4) 1.0788(4) 0.8782(4) 0.8868(7) 0.059(2) Uani d . 1.00 .
C(5) 1.0286(10) 0.8780(7) 0.5788(10) 0.168(5) Uani d . 1.00 .
C(6) 1.0800(10) 1.0406(7) 0.768(1) 0.156(5) Uani d . 1.00 .
C(7) 1.2333(7) 0.981(1) 0.760(1) 0.212(7) Uani d . 1.00 .
C(8) 0.9275(6) 0.5680(5) 1.0443(9) 0.102(3) Uani d . 1.00 .
C(9) 1.1420(6) 0.6408(5) 1.1871(9) 0.092(3) Uani d . 1.00 .
C(10) 1.0094(9) 0.6854(7) 1.3193(10) 0.131(5) Uani d . 1.00 .
C(11) 0.9563(4) 0.7015(3) 0.7823(6) 0.047(2) Uani d . 1.00 .
C(12) 0.9536(4) 0.6327(4) 0.7007(6) 0.059(2) Uani d . 1.00 .
C(13) 0.8643(5) 0.5755(4) 0.6202(6) 0.064(2) Uani d . 1.00 .
C(14) 0.7836(5) 0.5889(4) 0.6250(6) 0.059(2) Uani d . 1.00 .
C(15) 0.7880(4) 0.6589(4) 0.7036(6) 0.060(2) Uani d . 1.00 .
C(16) 0.8761(4) 0.7167(4) 0.7842(6) 0.055(2) Uani d . 1.00 .
C(17) 0.6404(4) 0.4610(4) 0.5945(6) 0.055(2) Uani d . 1.00 .
C(18) 0.6658(4) 0.4453(4) 0.7301(5) 0.051(2) Uani d . 1.00 .
C(19) 0.6053(4) 0.3732(4) 0.7763(5) 0.049(2) Uani d . 1.00 .
C(20) 0.5213(4) 0.3180(3) 0.6833(6) 0.047(2) Uani d . 1.00 .
C(21) 0.4961(4) 0.3321(4) 0.5477(6) 0.057(2) Uani d . 1.00 .
C(22) 0.5559(4) 0.4052(4) 0.5027(6) 0.064(2) Uani d . 1.00 .
C(23) 0.4076(4) 0.2714(4) 0.8699(6) 0.056(2) Uani d . 1.00 .
C(24) 0.4388(5) 0.2394(4) 0.9843(6) 0.065(2) Uani d . 1.00 .
C(25) 0.4925(5) 0.1866(4) 0.9715(7) 0.069(2) Uani d . 1.00 .
C(26) 0.5043(4) 0.1754(4) 0.8476(6) 0.055(2) Uani d . 1.00 .
C(27) 0.2405(6) 0.2945(6) 0.6763(10) 0.108(3) Uani d . 1.00 .
C(28) 0.4221(6) 0.4534(5) 0.8033(9) 0.094(3) Uani d . 1.00 .
C(29) 0.2997(8) 0.3533(7) 0.989(1) 0.130(5) Uani d . 1.00 .
C(30) 0.4825(6) -0.0061(5) 0.753(1) 0.109(3) Uani d . 1.00 .
C(31) 0.6741(6) 0.1297(6) 0.9261(9) 0.102(3) Uani d . 1.00 .
C(32) 0.5970(6) 0.1503(6) 0.6254(9) 0.101(3) Uani d . 1.00 .
C(33) 0.7412(9) 0.9227(8) 0.644(1) 0.154(4) Uani d . 1.00 .
C(34) 0.721(1) 0.298(1) 1.329(1) 0.245(7) Uani d . 1.00 .
H(1) 1.0548 0.8560 1.2083 0.0773 Uiso calc . 1.00 .
H(2) 1.0859 0.9720 1.0357 0.0822 Uiso calc . 1.00 .
H(3) 0.9626 0.8596 0.5814 0.2002 Uiso calc . 1.00 .
H(4) 1.0392 0.9135 0.5040 0.2002 Uiso calc . 1.00 .
H(5) 1.0429 0.8275 0.5663 0.2002 Uiso calc . 1.00 .
H(6) 1.1154 1.0693 0.8592 0.1860 Uiso calc . 1.00 .
H(7) 1.0993 1.0799 0.7001 0.1860 Uiso calc . 1.00 .
H(8) 1.0120 1.0220 0.7564 0.1860 Uiso calc . 1.00 .
H(9) 1.2491 0.9309 0.7455 0.2557 Uiso calc . 1.00 .
H(10) 1.2503 1.0203 0.6915 0.2557 Uiso calc . 1.00 .
H(11) 1.2674 1.0105 0.8509 0.2557 Uiso calc . 1.00 .
H(12) 0.8709 0.5812 1.0280 0.1209 Uiso calc . 1.00 .
H(13) 0.9402 0.5594 0.9573 0.1209 Uiso calc . 1.00 .
H(14) 0.9168 0.5152 1.0897 0.1209 Uiso calc . 1.00 .
H(15) 1.1350 0.5894 1.2352 0.1103 Uiso calc . 1.00 .
H(16) 1.1547 0.6319 1.1000 0.1103 Uiso calc . 1.00 .
H(17) 1.1950 0.6913 1.2431 0.1103 Uiso calc . 1.00 .
H(18) 1.0646 0.7350 1.3728 0.1574 Uiso calc . 1.00 .
H(19) 0.9533 0.6993 1.3005 0.1574 Uiso calc . 1.00 .
H(20) 0.9990 0.6350 1.3707 0.1574 Uiso calc . 1.00 .
H(21) 1.0182 0.6240 0.6997 0.0711 Uiso calc . 1.00 .
H(22) 0.8582 0.5209 0.5545 0.0766 Uiso calc . 1.00 .
H(23) 0.7238 0.6686 0.7025 0.0720 Uiso calc . 1.00 .
H(24) 0.8819 0.7724 0.8471 0.0656 Uiso calc . 1.00 .
H(25) 0.7325 0.4891 0.7996 0.0614 Uiso calc . 1.00 .
H(26) 0.6232 0.3604 0.8822 0.0590 Uiso calc . 1.00 .
H(27) 0.4304 0.2869 0.4776 0.0683 Uiso calc . 1.00 .
H(28) 0.5370 0.4186 0.3972 0.0769 Uiso calc . 1.00 .
H(29) 0.4251 0.2521 1.0806 0.0785 Uiso calc . 1.00 .
H(30) 0.5210 0.1575 1.0577 0.0824 Uiso calc . 1.00 .
H(31) 0.2041 0.3308 0.6551 0.1307 Uiso calc . 1.00 .
H(32) 0.2657 0.2891 0.5996 0.1307 Uiso calc . 1.00 .
H(33) 0.1986 0.2368 0.6910 0.1307 Uiso calc . 1.00 .
H(34) 0.4744 0.4796 0.8857 0.1126 Uiso calc . 1.00 .
H(35) 0.4474 0.4463 0.7274 0.1126 Uiso calc . 1.00 .
H(36) 0.3873 0.4908 0.7808 0.1126 Uiso calc . 1.00 .
H(37) 0.3541 0.3771 1.0683 0.1566 Uiso calc . 1.00 .
H(38) 0.2642 0.3905 0.9757 0.1566 Uiso calc . 1.00 .
H(39) 0.2576 0.2950 1.0029 0.1566 Uiso calc . 1.00 .
H(40) 0.4666 -0.0256 0.8379 0.1313 Uiso calc . 1.00 .
H(41) 0.4249 -0.0130 0.6834 0.1313 Uiso calc . 1.00 .
H(42) 0.5129 -0.0409 0.7224 0.1313 Uiso calc . 1.00 .
H(43) 0.6557 0.1099 1.0090 0.1227 Uiso calc . 1.00 .
H(44) 0.7087 0.0974 0.9007 0.1227 Uiso calc . 1.00 .
H(45) 0.7145 0.1916 0.9426 0.1227 Uiso calc . 1.00 .
H(46) 0.6271 0.1162 0.5923 0.1207 Uiso calc . 1.00 .
H(47) 0.5391 0.1443 0.5559 0.1207 Uiso calc . 1.00 .
H(48) 0.6407 0.2114 0.6442 0.1207 Uiso calc . 1.00 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(1) 1.785(6) 1_555 1_555 yes
S(1) C(4) 1.782(6) 1_555 1_555 yes
S(1) C(11) 1.792(6) 1_555 1_555 yes
S(2) C(20) 1.781(6) 1_555 1_555 yes
S(2) C(23) 1.782(7) 1_555 1_555 yes
S(2) C(26) 1.776(6) 1_555 1_555 yes
S(3) O(2) 1.471(6) 1_555 1_555 yes
S(3) O(3) 1.427(6) 1_555 1_555 yes
S(3) O(4) 1.432(6) 1_555 1_555 yes
S(3) C(33) 1.67(1) 1_555 1_555 yes
S(4) O(5) 1.49(2) 1_555 1_555 yes
S(4) O(6) 1.50(2) 1_555 1_555 yes
S(4) O(7) 1.51(2) 1_555 1_555 yes
S(4) O(8) 1.29(2) 1_555 1_555 yes
S(4) O(9) 1.42(2) 1_555 1_555 yes
S(4) O(10) 1.30(2) 1_555 1_555 yes
S(4) C(34) 1.84(2) 1_555 1_555 yes
Si(1) C(4) 1.877(7) 1_555 1_555 yes
Si(1) C(5) 1.81(1) 1_555 1_555 yes
Si(1) C(6) 1.87(1) 1_555 1_555 yes
Si(1) C(7) 1.80(1) 1_555 1_555 yes
Si(2) C(1) 1.890(6) 1_555 1_555 yes
Si(2) C(8) 1.847(8) 1_555 1_555 yes
Si(2) C(9) 1.844(8) 1_555 1_555 yes
Si(2) C(10) 1.846(10) 1_555 1_555 yes
Si(3) C(23) 1.887(7) 1_555 1_555 yes
Si(3) C(27) 1.850(9) 1_555 1_555 yes
Si(3) C(28) 1.852(8) 1_555 1_555 yes
Si(3) C(29) 1.853(9) 1_555 1_555 yes
Si(4) C(26) 1.896(7) 1_555 1_555 yes
Si(4) C(30) 1.853(8) 1_555 1_555 yes
Si(4) C(31) 1.836(8) 1_555 1_555 yes
Si(4) C(32) 1.856(9) 1_555 1_555 yes
F(1) C(33) 1.35(1) 1_555 1_555 yes
F(2) C(33) 1.45(2) 1_555 1_555 yes
F(3) C(33) 1.27(1) 1_555 1_555 yes
F(4) C(34) 1.62(3) 1_555 1_555 yes
F(5) C(34) 1.26(3) 1_555 1_555 yes
F(6) C(34) 1.17(2) 1_555 1_555 yes
F(7) C(34) 1.45(3) 1_555 1_555 yes
F(8) C(34) 1.14(2) 1_555 1_555 yes
F(9) C(34) 1.38(3) 1_555 1_555 yes
C(1) C(2) 1.329(8) 1_555 1_555 yes
C(2) C(3) 1.457(9) 1_555 1_555 yes
C(3) C(4) 1.333(9) 1_555 1_555 yes
C(11) C(12) 1.387(8) 1_555 1_555 yes
C(11) C(16) 1.381(8) 1_555 1_555 yes
C(12) C(13) 1.392(9) 1_555 1_555 yes
C(13) C(14) 1.380(10) 1_555 1_555 yes
C(14) C(15) 1.375(9) 1_555 1_555 yes
C(15) C(16) 1.384(8) 1_555 1_555 yes
C(17) C(18) 1.384(8) 1_555 1_555 yes
C(17) C(22) 1.385(8) 1_555 1_555 yes
C(18) C(19) 1.383(8) 1_555 1_555 yes
C(19) C(20) 1.383(7) 1_555 1_555 yes
C(20) C(21) 1.376(8) 1_555 1_555 yes
C(21) C(22) 1.383(8) 1_555 1_555 yes
C(23) C(24) 1.336(8) 1_555 1_555 yes
C(24) C(25) 1.457(10) 1_555 1_555 yes
C(25) C(26) 1.330(9) 1_555 1_555 yes
