#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011036.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_2011036 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e257 _journal_page_last e258 _publ_section_title ; Dimethylphenylsulfonium triflate and methyldiphenylsulfonium triflate ; loop_ _publ_author_name 'Schulze-Matth\"ai, Kerstin' 'Bendig, J\"urgen' 'Neubauer, Petra' 'Ziemer, Burkhard' _chemical_formula_moiety 'C13 H13 S 1+, F3 C S O3 1-' _chemical_formula_sum 'C14 H13 F3 O3 S2' _chemical_formula_iupac 'C13 H13 S 1+, C F3 S O3 1-' _chemical_formula_weight 350.36 _chemical_melting_point 370.0(10) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.5122(13) _cell_length_b 9.0284(6) _cell_length_c 15.3932(14) _cell_angle_alpha 90.00 _cell_angle_beta 113.552(8) _cell_angle_gamma 90.00 _cell_volume 1594.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _exptl_crystal_density_diffrn 1.460 _diffrn_ambient_temperature 180(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .68155(12) .49379(16) .73609(10) .0278(3) Uani d . 1 . . C C2 .64715(15) .5795(2) .79453(13) .0456(4) Uani d . 1 . . C H2 .702(2) .614(3) .8565(17) .058(6) Uiso d . 1 . . H C3 .53013(17) .6165(3) .76442(17) .0615(6) Uani d . 1 . . C H3 .503(3) .673(4) .802(2) .098(10) Uiso d . 1 . . H C4 .45133(17) .5695(3) .67772(16) .0591(6) Uani d . 1 . . C H4 .372(3) .599(4) .655(2) .096(10) Uiso d . 1 . . H C5 .48592(17) .4834(3) .61997(15) .0539(5) Uani d . 1 . . C H5 .433(2) .447(3) .5640(19) .072(8) Uiso d . 1 . . H C6 .60282(15) .4451(2) .64852(12) .0401(4) Uani d . 1 . . C H6 .6300(18) .386(3) .6092(15) .052(6) Uiso d . 1 . . H C7 .84419(12) .28788(15) .84885(9) .0240(3) Uani d . 1 . . C C8 .83605(14) .30799(17) .93553(11) .0326(3) Uani d . 1 . . C H8 .8235(16) .402(2) .9556(14) .041(5) Uiso d . 1 . . H C9 .84478(15) .1847(2) .99144(12) .0387(4) Uani d . 1 . . C H9 .8398(18) .197(2) 1.0515(16) .050(6) Uiso d . 1 . . H C10 .85987(14) .04515(19) .96078(13) .0399(4) Uani d . 1 . . C H10 .8662(18) -.033(3) .9991(16) .052(6) Uiso d . 1 . . H C11 .86846(16) .02784(18) .87498(14) .0411(4) Uani d . 1 . . C H11 .8772(17) -.067(2) .8544(15) .047(6) Uiso d . 1 . . H C12 .86120(13) .14903(17) .81806(11) .0323(3) Uani d . 1 . . C H12 .8644(17) .136(2) .7560(15) .045(5) Uiso d . 1 . . H C13 .91564(13) .58193(16) .84189(11) .0284(3) Uani d . 1 . . C H13A .9941(18) .545(2) .8673(14) .046(5) Uiso d . 1 . . H H13B .8927(16) .603(2) .8929(13) .036(5) Uiso d . 1 . . H H13C .9062(18) .663(2) .8013(15) .046(5) Uiso d . 1 . . H C14 .67973(16) .5954(2) 1.08493(14) .0461(4) Uani d . 1 . . C O1 .83674(11) .65414(14) 1.02169(8) .0409(3) Uani d . 1 . . O O2 .78743(12) .84488(12) 1.11079(9) .0416(3) Uani d . 1 . . O O3 .89716(10) .62889(14) 1.19154(8) .0396(3) Uani d . 1 . . O S1 .82880(3) .43621(4) .76829(2) .02407(11) Uani d . 1 . . S S2 .81527(3) .69194(4) 1.10427(3) .02840(11) Uani d . 1 . . S F1 .69149(12) .45006(14) 1.07622(11) .0716(4) Uani d . 1 . . F F2 .59314(11) .6417(2) 1.00716(10) .0776(4) Uani d . 1 . . F F3 .64850(12) .61477(18) 1.15668(11) .0712(4) Uani d . 1 . . F loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 .0273(7) .0286(7) .0269(7) .0009(5) .0101(5) .0055(6) C2 .0338(8) .0625(12) .0375(9) .0103(8) .0112(7) -.0079(8) C3 .0395(10) .0867(17) .0574(12) .0205(10) .0182(9) -.0049(12) C4 .0293(9) .0810(15) .0608(12) .0086(9) .0113(8) .0113(11) C5 .0381(9) .0658(13) .0421(10) -.0066(9) -.0004(8) .0062(9) C6 .0398(8) .0432(9) .0316(8) -.0037(7) .0082(7) .0008(7) C7 .0270(6) .0214(6) .0237(6) -.0001(5) .0103(5) .0018(5) C8 .0441(8) .0285(7) .0280(7) -.0021(6) .0172(6) -.0005(6) C9 .0433(9) .0437(9) .0299(8) -.0036(7) .0156(7) .0074(7) C10 .0365(8) .0329(8) .0449(9) -.0001(6) .0106(7) .0164(7) C11 .0480(9) .0231(7) .0513(10) .0054(7) .0190(8) .0035(7) C12 .0365(8) .0268(7) .0348(8) .0037(6) .0154(6) -.0021(6) C13 .0313(7) .0235(7) .0312(7) -.0023(5) .0134(6) -.0010(6) C14 .0437(9) .0497(10) .0501(10) -.0052(8) .0241(8) .0016(8) O1 .0562(7) .0417(6) .0360(6) -.0027(5) .0301(5) -.0112(5) O2 .0656(8) .0262(5) .0446(7) .0076(5) .0342(6) .0001(5) O3 .0435(6) .0400(6) .0373(6) .0054(5) .0183(5) .0054(5) S1 .03032(18) .02215(17) .02248(17) .00127(12) .01343(13) .00022(12) S2 .0386(2) .02456(18) .02900(19) .00139(13) .02077(15) -.00184(13) F1 .0772(9) .0451(7) .0971(11) -.0236(6) .0398(8) -.0103(7) F2 .0426(6) .1044(12) .0718(9) -.0079(7) .0080(6) .0165(8) F3 .0673(8) .0906(10) .0806(9) -.0072(7) .0559(7) .0052(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.380(2) ? C1 C6 . 1.386(2) ? C1 S1 . 1.7835(14) ? C2 C3 . 1.388(3) ? C2 H2 . .98(2) ? C3 C4 . 1.372(3) ? C3 H3 . .93(3) ? C4 C5 . 1.374(3) ? C4 H4 . .94(3) ? C5 C6 . 1.392(3) ? C5 H5 . .91(3) ? C6 H6 . .97(2) ? C7 C12 . 1.386(2) ? C7 C8 . 1.390(2) ? C7 S1 . 1.7826(14) ? C8 C9 . 1.385(2) ? C8 H8 . .94(2) ? C9 C10 . 1.384(3) ? C9 H9 . .96(2) ? C10 C11 . 1.376(3) ? C10 H10 . .91(2) ? C11 C12 . 1.382(2) ? C11 H11 . .94(2) ? C12 H12 . .98(2) ? C13 S1 . 1.7920(15) ? C13 H13A . .96(2) ? C13 H13B . .96(2) ? C13 H13C . .94(2) ? C14 F2 . 1.321(2) ? C14 F3 . 1.322(2) ? C14 F1 . 1.333(2) ? C14 S2 . 1.8224(19) ? O1 S2 . 1.4413(11) ? O2 S2 . 1.4373(11) ? O3 S2 . 1.4418(12) ?