#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011067.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_2011067 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 692 _journal_page_last 694 _publ_section_title ; A second monoclinic polymorph of S-(4-tolyl) 4-toluenethiosulfonate at 150 K and 293 K ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Ferguson, George' 'Glidewell, Christopher' 'Low, John Nicolson' 'Wardell, James L' _chemical_formula_moiety 'C14 H14 O2 S2' _chemical_formula_sum 'C14 H14 O2 S2' _chemical_formula_weight 278.37 _symmetry_cell_setting monoclinic 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 13.1835(11) _cell_length_b 6.5050(4) _cell_length_c 15.2171(9) _cell_angle_alpha 90.00 _cell_angle_beta 92.217(4) _cell_angle_gamma 90.00 _cell_volume 1304.02(16) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.418 _diffrn_ambient_temperature 150(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 S1 .22172(4) .25543(9) .63560(4) .0220(2) Uani d . 1 . . S S2 .37885(5) .25166(9) .66447(4) .0248(2) Uani d D 1 . . S O11 .21343(14) .3765(3) .55591(10) .0268(4) Uani d P .9375 . . O O12 .18324(13) .0511(3) .63586(11) .0255(4) Uani d P .9375 . . O C11 .16805(17) .3932(4) .72206(14) .0216(5) Uani d . 1 . . C C12 .13586(17) .5946(4) .70731(15) .0238(5) Uani d . 1 . . C C13 .09846(18) .7063(4) .77633(16) .0259(5) Uani d . 1 . . C C14 .09586(17) .6222(4) .86083(15) .0267(6) Uani d . 1 . . C C15 .12682(18) .4195(4) .87332(15) .0261(6) Uani d . 1 . . C C16 .16187(18) .3030(4) .80478(15) .0243(5) Uani d . 1 . . C C17 .0638(2) .7514(4) .93730(18) .0373(7) Uani d . 1 . . C C21 .38350(17) .0886(4) .75802(14) .0217(5) Uani d . 1 . . C C22 .36020(18) -.1190(4) .74939(15) .0239(5) Uani d . 1 . . C C23 .35424(18) -.2400(4) .82388(16) .0249(6) Uani d . 1 . . C C24 .37296(17) -.1587(4) .90763(15) .0252(5) Uani d . 1 . . C C25 .39986(18) .0471(4) .91482(15) .0253(5) Uani d . 1 . . C C26 .40537(18) .1708(4) .84125(15) .0241(5) Uani d . 1 . . C C27 .3631(2) -.2916(5) .98831(17) .0372(7) Uani d . 1 . . C O21 .393(2) .4675(9) .6771(14) .030 Uiso d PD .0625 . . O O22 .409(2) .144(3) .5880(10) .030 Uiso d PD .0625 . . O H12 .1395 .6546 .6506 .029 Uiso calc R 1 . . H H13 .0742 .8421 .7662 .031 Uiso calc R 1 . . H H15 .1238 .3598 .9301 .031 Uiso calc R 1 . . H H16 .1814 .1638 .8139 .029 Uiso calc R 1 . . H H17A .0567 .6637 .9890 .056 Uiso calc PR .70(3) . . H H17B -.0013 .8176 .9223 .056 Uiso calc PR .70(3) . . H H17C .1153 .8570 .9503 .056 Uiso calc PR .70(3) . . H H17D .0571 .8952 .9187 .056 Uiso calc PR .30(3) . . H H17E .1151 .7413 .9854 .056 Uiso calc PR .30(3) . . H H17F -.0015 .7019 .9574 .056 Uiso calc PR .30(3) . . H H22 .3484 -.1775 .6927 .029 Uiso calc R 1 . . H H23 .3371 -.3812 .8177 .030 Uiso calc R 1 . . H H25 .4148 .1041 .9713 .030 Uiso calc R 1 . . H H26 .4240 .3113 .8474 .029 Uiso calc R 1 . . H H27A .3514 -.2041 1.0394 .056 Uiso calc PR .61(3) . . H H27B .4258 -.3705 .9988 .056 Uiso calc PR .61(3) . . H H27C .3059 -.3862 .9791 .056 Uiso calc PR .61(3) . . H H27D .3706 -.4364 .9721 .056 Uiso calc PR .39(3) . . H H27E .2963 -.2701 1.0127 .056 Uiso calc PR .39(3) . . H H27F .4161 -.2543 1.0324 .056 Uiso calc PR .39(3) . . H 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 S1 .0229(4) .0247(4) .0183(3) .0004(2) -.0009(2) .0009(2) S2 .0219(4) .0300(4) .0227(3) -.0006(2) .0028(2) .0036(2) O11 .0321(10) .0312(11) .0170(8) .0013(8) -.0006(7) .0045(7) O12 .0249(10) .0229(10) .0287(9) -.0032(7) -.0013(7) -.0018(7) C11 .0176(12) .0251(13) .0220(11) -.0016(9) .0002(9) .0000(10) C12 .0196(12) .0263(13) .0253(12) -.0034(10) -.0026(9) .0042(10) C13 .0188(12) .0260(13) .0327(13) -.0006(10) -.0012(10) -.0015(11) C14 .0158(12) .0348(15) .0295(13) -.0040(10) .0004(9) -.0051(11) C15 .0195(12) .0380(15) .0210(11) -.0030(11) .0016(9) .0036(10) C16 .0187(12) .0274(13) .0268(12) -.0020(10) -.0007(9) .0043(10) C17 .0298(16) .0476(19) .0348(15) .0013(12) .0040(12) -.0118(12) C21 .0148(11) .0269(13) .0236(12) .0016(9) .0030(9) .0004(10) C22 .0225(12) .0265(13) .0227(12) .0025(10) -.0012(9) -.0036(10) C23 .0203(13) .0228(13) .0314(13) .0003(9) -.0011(10) .0007(10) C24 .0172(12) .0335(15) .0249(12) .0027(10) .0005(9) .0044(11) C25 .0222(13) .0319(14) .0217(12) .0044(10) -.0009(9) -.0033(10) C26 .0209(12) .0241(13) .0269(12) .0024(10) -.0016(10) -.0026(10) C27 .0376(16) .0441(17) .0298(14) -.0006(13) .0005(12) .0107(12) 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 S1 O11 . 1.4464(17) yes S1 O12 . 1.4226(18) yes S1 C11 . 1.763(2) yes S1 S2 . 2.1011(9) yes S2 O21 . 1.428(3) yes S2 O22 . 1.429(3) yes S2 C21 . 1.774(2) yes C11 C12 . 1.393(3) no C11 C16 . 1.394(3) no C12 C13 . 1.383(3) no C12 H12 . .9500 no C13 C14 . 1.399(3) no C13 H13 . .9500 no C14 C15 . 1.391(4) no C14 C17 . 1.509(3) no C15 C16 . 1.383(3) no C15 H15 . .9500 no C16 H16 . .9500 no C17 H17A . .9800 no C17 H17B . .9800 no C17 H17C . .9800 no C17 H17D . .9800 no C17 H17E . .9800 no C17 H17F . .9800 no C21 C22 . 1.390(3) no C21 C26 . 1.395(3) no C22 C23 . 1.385(3) no C22 H22 . .9500 no C23 C24 . 1.393(3) no C23 H23 . .9500 no C24 C25 . 1.388(4) no C24 C27 . 1.511(3) no C25 C26 . 1.383(3) no C25 H25 . .9500 no C26 H26 . .9500 no C27 H27A . .9800 no C27 H27B . .9800 no C27 H27C . .9800 no C27 H27D . .9800 no C27 H27E . .9800 no C27 H27F . .9800 no