#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011068.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_2011068 _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 ; 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 _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 13.3579(7) _cell_length_b 6.6176(4) _cell_length_c 15.2123(11) _cell_angle_alpha 90.00 _cell_angle_beta 92.1322(19) _cell_angle_gamma 90.00 _cell_volume 1343.79(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.376 _diffrn_ambient_temperature 150.00(10) 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 .22084(6) .25607(12) .63556(5) .0516(3) Uani d . 1 . . S S2 .37588(6) .25138(13) .66376(5) .0577(3) Uani d D 1 . . S O11 .21256(16) .3729(4) .55599(14) .0642(7) Uani d P .96 . . O O12 .18280(16) .0557(3) .63676(15) .0621(6) Uani d P .96 . . O C11 .1684(2) .3933(5) .72145(19) .0471(8) Uani d . 1 . . C C12 .1380(2) .5921(5) .7075(2) .0538(8) Uani d . 1 . . C C13 .1018(2) .7025(5) .7758(2) .0577(9) Uani d . 1 . . C C14 .0974(2) .6212(6) .8594(2) .0577(9) Uani d . 1 . . C C15 .1263(2) .4218(5) .8720(2) .0590(9) Uani d . 1 . . C C16 .1607(2) .3065(5) .8041(2) .0547(8) Uani d . 1 . . C C17 .0643(3) .7483(6) .9351(3) .0821(12) Uani d . 1 . . C C21 .3814(2) .0896(5) .75637(19) .0474(7) Uani d . 1 . . C C22 .3615(2) -.1153(5) .7476(2) .0531(8) Uani d . 1 . . C C23 .3577(2) -.2366(5) .8208(2) .0568(9) Uani d . 1 . . C C24 .3742(2) -.1589(6) .9046(2) .0537(8) Uani d . 1 . . C C25 .3980(2) .0438(5) .9118(2) .0556(8) Uani d . 1 . . C C26 .4016(2) .1672(5) .8396(2) .0548(8) Uani d . 1 . . C C27 .3666(3) -.2917(6) .9845(2) .0804(12) Uani d . 1 . . C O21 .393(3) .4639(12) .672(2) .030 Uiso d PD .04 . . O O22 .397(3) .145(4) .5846(13) .030 Uiso d PD .04 . . O H12 .1423 .6502 .6521 .065 Uiso calc R 1 . . H H13 .0798 .8341 .7658 .069 Uiso calc R 1 . . H H15 .1223 .3645 .9276 .071 Uiso calc R 1 . . H H16 .1786 .1722 .8134 .066 Uiso calc R 1 . . H H17A .0568 .6641 .9859 .123 Uiso calc PR .59(4) . . H H17B .0013 .8113 .9196 .123 Uiso calc PR .59(4) . . H H17C .1136 .8504 .9483 .123 Uiso calc PR .59(4) . . H H17D .0577 .8865 .9166 .123 Uiso calc PR .41(4) . . H H17E .1131 .7392 .9829 .123 Uiso calc PR .41(4) . . H H17F .0009 .7001 .9542 .123 Uiso calc PR .41(4) . . H H22 .3507 -.1709 .6919 .064 Uiso calc R 1 . . H H23 .3437 -.3735 .8139 .068 Uiso calc R 1 . . H H25 .4120 .0982 .9673 .067 Uiso calc R 1 . . H H26 .4177 .3031 .8466 .066 Uiso calc R 1 . . H H27A .3609 -.2089 1.0359 .121 Uiso calc PR .57(5) . . H H27B .4255 -.3744 .9909 .121 Uiso calc PR .57(5) . . H H27C .3085 -.3766 .9778 .121 Uiso calc PR .57(5) . . H H27D .3690 -.4310 .9671 .121 Uiso calc PR .43(5) . . H H27E .3045 -.2655 1.0122 .121 Uiso calc PR .43(5) . . H H27F .4214 -.2633 1.0253 .121 Uiso calc PR .43(5) . . 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 .0557(5) .0568(5) .0421(5) -.0021(4) -.0022(3) .0031(4) S2 .0523(5) .0700(6) .0510(6) -.0035(4) .0064(4) .0088(4) O11 .0758(15) .0736(17) .0427(14) .0051(12) -.0027(11) .0117(12) O12 .0631(14) .0552(15) .0674(16) -.0079(11) -.0064(11) -.0033(12) C11 .0440(16) .054(2) .0432(19) -.0040(14) .0000(13) .0054(15) C12 .0556(19) .060(2) .045(2) -.0062(15) -.0027(14) .0099(17) C13 .0523(19) .052(2) .068(3) -.0014(15) -.0013(16) -.0007(18) C14 .0463(17) .073(3) .054(2) -.0072(16) .0015(14) -.0047(18) C15 .0508(18) .078(3) .049(2) -.0037(17) .0041(14) .0098(19) C16 .0487(17) .062(2) .053(2) -.0027(15) .0039(15) .0114(17) C17 .067(2) .107(3) .073(3) .006(2) .0070(19) -.018(2) C21 .0418(16) .056(2) .0447(19) .0015(14) .0016(13) -.0021(15) C22 .0556(18) .059(2) .044(2) .0041(15) -.0034(14) -.0080(17) C23 .062(2) .047(2) .060(2) .0012(15) -.0110(16) -.0028(18) C24 .0456(17) .065(2) .050(2) .0037(15) .0008(14) .0099(17) C25 .0566(18) .065(2) .045(2) .0067(16) -.0026(14) -.0067(18) C26 .0578(19) .0504(19) .056(2) .0010(15) -.0025(16) -.0027(18) C27 .088(3) .095(3) .058(3) -.001(2) -.0039(19) .020(2) 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 O12 . 1.420(2) no S1 O11 . 1.437(2) no S1 C11 . 1.758(3) no S1 S2 . 2.0995(11) no S2 O21 . 1.431(3) no S2 O22 . 1.431(3) no S2 C21 . 1.769(3) no C11 C16 . 1.389(4) no C11 C12 . 1.391(4) no C12 C13 . 1.374(4) no C12 H12 . .9300 no C13 C14 . 1.384(4) no C13 H13 . .9300 no C14 C15 . 1.386(5) no C14 C17 . 1.506(5) no C15 C16 . 1.377(4) no C15 H15 . .9300 no C16 H16 . .9300 no C17 H17A . .9600 no C17 H17B . .9600 no C17 H17C . .9600 no C17 H17D . .9600 no C17 H17E . .9600 no C17 H17F . .9600 no C21 C26 . 1.384(4) no C21 C22 . 1.387(4) no C22 C23 . 1.376(4) no C22 H22 . .9300 no C23 C24 . 1.384(4) no C23 H23 . .9300 no C24 C25 . 1.382(4) no C24 C27 . 1.508(4) no C25 C26 . 1.371(4) no C25 H25 . .9300 no C26 H26 . .9300 no C27 H27A . .9600 no C27 H27B . .9600 no C27 H27C . .9600 no C27 H27D . .9600 no C27 H27E . .9600 no C27 H27F . .9600 no