#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011066.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_2011066 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 689 _journal_page_last 691 _publ_section_title ; Conformational preferences in 2-nitrophenylthiolates: S-(2-nitrophenyl)-4-toluenethiosulfonate ; loop_ _publ_author_name 'Low, John Nicolson' 'Glidewell, Christopher' 'Wardell, James L.' _chemical_formula_moiety 'C13 H11 N O4 S2' _chemical_formula_sum 'C13 H11 N O4 S2' _chemical_formula_weight 309.35 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.2971(4) _cell_length_b 7.0999(4) _cell_length_c 27.0085(15) _cell_angle_alpha 90.00 _cell_angle_beta 95.620(10) _cell_angle_gamma 90.00 _cell_volume 1392.55(13) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.476 _diffrn_ambient_temperature 293(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 .12940(6) .95061(7) .101469(18) .04962(16) Uani d . 1 . . S O11 .09066(19) .9791(2) .15172(5) .0647(4) Uani d . 1 . . O O12 -.01575(19) .9573(2) .06178(6) .0735(5) Uani d . 1 . . O S2 .23278(7) .67765(7) .095716(18) .05410(17) Uani d . 1 . . S C11 .3111(2) 1.1000(3) .08880(7) .0438(4) Uani d . 1 . . C C21 .4349(3) 1.1613(3) .12751(7) .0517(5) Uani d . 1 . . C C31 .5885(3) 1.2604(3) .11678(8) .0553(5) Uani d . 1 . . C C41 .6213(3) 1.2998(3) .06807(8) .0523(5) Uani d . 1 . . C C411 .7933(3) 1.4025(3) .05660(10) .0739(7) Uani d . 1 . . C C51 .4922(3) 1.2410(3) .03043(7) .0572(5) Uani d . 1 . . C C61 .3378(3) 1.1401(3) .03983(7) .0525(5) Uani d . 1 . . C C12 .3979(2) .6783(2) .14820(7) .0435(4) Uani d . 1 . . C C22 .3598(2) .6260(3) .19598(7) .0464(4) Uani d . 1 . . C N22 .1748(2) .5622(3) .20599(7) .0592(5) Uani d . 1 . . N O221 .0933(2) .4512(2) .17726(7) .0785(5) Uani d . 1 . . O O222 .1153(2) .6248(3) .24346(6) .0884(6) Uani d . 1 . . O C32 .4910(3) .6312(3) .23612(8) .0603(6) Uani d . 1 . . C C42 .6671(3) .6873(3) .22917(9) .0683(6) Uani d . 1 . . C C52 .7084(3) .7405(3) .18251(9) .0654(6) Uani d . 1 . . C C62 .5761(3) .7372(3) .14286(8) .0539(5) Uani d . 1 . . C H21 .4147 1.1360 .1603 .062 Uiso calc R 1 . . H H31 .6720 1.3017 .1427 .066 Uiso calc R 1 . . H H41A .8871 1.3872 .0838 .111 Uiso calc PR .50 . . H H41B .7664 1.5340 .0519 .111 Uiso calc PR .50 . . H H41C .8358 1.3516 .0268 .111 Uiso calc PR .50 . . H H41D .7724 1.4613 .0245 .111 Uiso calc PR .50 . . H H41E .8932 1.3145 .0565 .111 Uiso calc PR .50 . . H H41F .8237 1.4969 .0815 .111 Uiso calc PR .50 . . H H51 .5100 1.2705 -.0023 .069 Uiso calc R 1 . . H H61 .2537 1.0999 .0139 .063 Uiso calc R 1 . . H H32 .4611 .5973 .2676 .072 Uiso calc R 1 . . H H42 .7579 .6892 .2559 .082 Uiso calc R 1 . . H H52 .8273 .7792 .1779 .078 Uiso calc R 1 . . H H62 .6065 .7751 .1117 .065 Uiso calc R 1 . . 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 .0434(3) .0591(3) .0467(3) -.0008(2) .0062(2) .0057(2) O11 .0653(9) .0765(10) .0566(9) -.0017(7) .0271(7) -.0019(7) O12 .0501(8) .0948(12) .0724(11) -.0035(8) -.0107(7) .0192(9) S2 .0671(3) .0489(3) .0459(3) -.0117(2) .0037(2) -.0026(2) C11 .0479(10) .0417(10) .0423(11) .0039(8) .0071(8) .0023(8) C21 .0684(13) .0470(12) .0402(11) -.0022(9) .0072(9) -.0005(8) C31 .0629(12) .0470(11) .0538(12) -.0083(10) -.0052(10) -.0039(9) C41 .0555(11) .0394(11) .0631(13) .0012(9) .0115(10) .0023(9) C411 .0654(14) .0683(15) .0893(17) -.0116(12) .0131(13) .0069(13) C51 .0668(13) .0618(13) .0446(12) -.0055(11) .0143(10) .0067(10) C61 .0558(12) .0602(13) .0405(11) -.0035(9) .0004(9) .0035(9) C12 .0448(10) .0391(10) .0478(11) .0024(8) .0114(8) .0008(8) C22 .0388(10) .0477(11) .0540(12) .0059(8) .0117(9) .0085(9) N22 .0447(9) .0770(13) .0571(11) .0073(9) .0120(9) .0219(10) O221 .0657(10) .0801(12) .0908(13) -.0226(9) .0131(9) .0141(10) O222 .0546(9) .1543(18) .0600(10) .0140(10) .0240(8) .0116(10) C32 .0514(12) .0781(16) .0521(13) .0119(10) .0088(10) .0126(11) C42 .0464(12) .0859(17) .0706(15) .0053(11) -.0034(11) .0076(13) C52 .0403(11) .0693(15) .0880(17) -.0023(10) .0130(11) .0056(13) C62 .0513(11) .0514(12) .0620(13) -.0007(9) .0212(10) .0062(10) 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 . 1.4275(15) y S1 O12 . 1.4320(14) y S1 C11 . 1.7575(19) y S1 S2 . 2.0910(8) y S2 C12 . 1.7683(19) y C11 C21 . 1.383(3) no C11 C61 . 1.385(3) no C21 C31 . 1.378(3) no C21 H21 . .9300 no C31 C41 . 1.389(3) no C31 H31 . .9300 no C41 C51 . 1.381(3) no C41 C411 . 1.510(3) no C411 H41A . .9600 no C411 H41B . .9600 no C411 H41C . .9600 no C411 H41D . .9600 no C411 H41E . .9600 no C411 H41F . .9600 no C51 C61 . 1.380(3) no C51 H51 . .9300 no C61 H61 . .9300 no C12 C62 . 1.387(2) no C12 C22 . 1.397(3) no C22 C32 . 1.375(3) no C22 N22 . 1.474(2) y N22 O221 . 1.219(2) y N22 O222 . 1.223(2) y C32 C42 . 1.375(3) no C32 H32 . .9300 no C42 C52 . 1.377(3) no C42 H42 . .9300 no C52 C62 . 1.370(3) no C52 H52 . .9300 no C62 H62 . .9300 no