#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101214.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2101214 _symmetry_space_group_name_Hall 'P 2y1' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Marthi, K.' 'Larsen, S.' '\'Acs, M.' 'B\'alint, J.' 'Fogassy, E.' _publ_section_title ; Structures with identical packing; racemic and partially optically pure 3-(2'-chloro-2'-phenylethyl)-2-thiazolidiniminium p-toluenesulfonate and a comparison of the packing in corresponding racemic and optically active compounds ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 762 _journal_page_last 771 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C11 H14 Cl1 N2 S1,C7 H7 O3 S1' _chemical_formula_sum 'C18 H21 Cl N2 O3 S2' _[local]_cod_chemical_formula_sum_orig 'C18 H21 Cl1 N2 O3 S2' _chemical_formula_weight 412.94 _symmetry_cell_setting monoclinic _cell_angle_alpha 90 _cell_angle_beta 96.13(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.533(3) _cell_length_b 8.2238(9) _cell_length_c 27.477(12) _cell_volume 1917.1(11) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 3.979 _exptl_crystal_density_diffrn 1.43 _exptl_crystal_F_000 864 _[local]_cod_data_source_file ab0324.cif loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S(A) .02901(13) .4959(2) .31525(4) .0277(3) O1(A) .0367(5) .3253(6) .3001(2) .0408(10) O2(A) .1676(5) .5501(7) .3452(2) .0422(10) O3(A) -.0146(5) .6019(7) .2737(2) .0432(11) C1(A) -.1310(6) .5046(7) .3509(2) .0266(9) C2(A) -.2768(6) .4423(8) .3318(2) .0325(12) C3(A) -.4039(6) .4487(9) .3597(2) .0350(12) C4(A) -.3859(6) .5153(9) .4071(2) .0343(12) C5(A) -.2410(7) .5782(9) .4249(2) .0366(12) C6(A) -.1117(7) .5711(8) .3974(2) .0349(12) C7(A) -.5231(8) .5165(13) .4373(2) .052(2) S(C) .46075(13) .5044(2) .18387(4) .0278(3) O1(C) .4528(5) .6727(6) .1998(2) .0377(10) O2(C) .3212(4) .4493(7) .1537(2) .0399(10) O3(C) .5058(5) .3944(7) .2247(2) .0422(11) C1(C) .6206(6) .4970(7) .1478(2) .0280(10) C2(C) .7671(6) .5498(7) .1668(2) .0270(10) C3(C) .8933(6) .5407(8) .1387(2) .0291(10) C4(C) .8727(6) .4780(8) .0907(2) .0316(11) C5(C) .7231(7) .4256(8) .0725(2) .0351(12) C6(C) .5970(6) .4349(8) .1004(2) .0327(12) C7(C) 1.0082(7) .4667(10) .0603(2) .0388(12) S(B) .5859(2) .0333(2) .27280(7) .0472(4) Cl1(B) .3435(6) .1587(8) .4171(2) .042(2) Cl2(B) .4049(3) .0285(4) .42514(8) .0618(9) N2(B) .3554(5) -.0449(7) .3209(2) .0327(10) N15(B) .3264(6) .2044(6) .2796(2) .0319(10) C1(B) .4022(6) .0699(8) .2926(2) .0333(11) C3(B) .4580(9) -.1885(11) .3279(4) .074(3) C4(B) .6048(7) -.1553(10) .3060(2) .0432(14) C5(B) .2082(6) -.0401(8) .3441(2) .0291(10) C6(B) .2210(8) .0589(14) .3904(3) .061(2) C7(B) .0783(8) .0245(13) .4188(2) .052(2) C8(B) -.0585(9) .1048(11) .4004(3) .051(2) C9(B) -.1928(10) .0940(11) .4243(4) .060(2) C10(B) -.1897(11) .0011(13) .4668(3) .064(2) C11(B) -.0563(11) -.0813(12) .4846(2) .062(2) C12(B) .0810(11) -.0714(12) .4603(3) .057(2) S(D) -.1019(2) .9635(2) .21703(6) .0372(3) Cl(D) .1615(2) .8455(3) .08166(6) .0471(4) N2(D) .1424(5) 1.0393(7) .1749(2) .0292(9) N15(D) .1611(6) .7925(6) .2180(2) .0314(10) C1(D) .0879(6) .9234(7) .2023(2) .0277(10) C3(D) .0298(7) 1.1656(8) .1574(2) .0355(11) C4(D) -.0974(7) 1.1683(8) .1925(2) .0374(12) C5(D) .2956(6) 1.0350(8) .1559(2) .0313(11) C6(D) .2821(6) 1.0260(6) .1002(2) .0290(9) C7(D) .4382(6) 1.0099(8) .0794(2) .0331(10) C8(D) .5616(7) .9185(8) .1019(2) .0374(12) C9(D) .7030(7) .9088(9) .0809(3) .0418(14) C10(D) .7159(8) .9879(10) .0362(2) .044(2) C11(D) .5958(8) 1.0753(9) .0142(2) .045(2) C12(D) .4547(7) 1.0889(9) .0353(2) .0378(12) H2(A) -.2894(6) .3957(8) .3000(2) .039 H3(A) -.5036(6) .4076(9) .3466(2) .042 H5(A) -.2286(7) .6272(9) .4564(2) .044 H6(A) -.0118(7) .6115(8) .4107(2) .042 H71(A) -.5139(8) .4246(13) .4601(2) .078 H72(A) -.6217(8) .5072(13) .4157(2) .078 H73(A) -.5231(8) .6185(13) .4557(2) .078 H2(C) .7824(6) .5924(7) .1991(2) .032 H3(C) .9945(6) .5772(8) .1521(2) .035 H5(C) .7067(7) .3825(8) .0403(2) .042 H6(C) .4954(6) .3992(8) .0873(2) .039 H71(C) 1.1077(7) .4706(10) .0816(2) .058 H72(C) 1.0036(7) .5579(10) .0372(2) .058 H73(C) 1.0016(7) .3640(10) .0420(2) .058 H1N(B) .2344(6) .2244(6) .2900(2) .038 H2N(B) .3675(6) .2745(6) .2603(2) .038 H31(B) .4044(9) -.2844(11) .3120(4) .089 H32(B) .4820(9) -.2119(11) .3632(4) .089 H41(B) .6263(7) -.2449(10) .2836(2) .052 H42(B) .6941(7) -.1484(10) .3321(2) .052 H51(B) .1774(6) -.1526(8) .3517(2) .035 H52(B) .1238(6) .0062(8) .3206(2) .035 H8(B) -.0598(9) .1673(11) .3713(3) .062 H9(B) -.2863(10) .1493(11) .4119(4) .072 H10(B) -.2811(11) -.0051(13) .4837(3) .077 H11(B) -.0562(11) -.1454(12) .5133(2) .074 H12(B) .1735(11) -.1294(12) .4722(3) .068 H1N(D) .2573(6) .7734(6) .2106(2) .038 H2N(D) .1147(6) .7226(6) .2360(2) .038 H31(D) -.0174(7) 1.1407(8) .1238(2) .043 H32(D) .0829(7) 1.2725(8) .1572(2) .043 H41(D) -.2009(7) 1.1975(8) .1749(2) .045 H42(D) -.0707(7) 1.2480(8) .2191(2) .045 H51(D) .3554(6) .9395(8) .1697(2) .038 H52(D) .3557(6) 1.1338(8) .1669(2) .038 H6(D) .2268(6) 1.1255(6) .0862(2) .035 H8(D) .5500(7) .8626(8) .1315(2) .045 H9(D) .7895(7) .8494(9) .0966(3) .050 H10(D) .8111(8) .9795(10) .0214(2) .052 H11(D) .6068(8) 1.1283(9) -.0160(2) .053 H12(D) .3702(7) 1.1516(9) .0198(2) .045 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S(A) O2(A) 1.438(5) S(A) O3(A) 1.452(5) S(A) O1(A) 1.467(5) S(A) C1(A) 1.764(5) C1(A) C6(A) 1.385(7) C1(A) C2(A) 1.394(7) C2(A) C3(A) 1.394(7) C3(A) C4(A) 1.405(8) C4(A) C5(A) 1.381(9) C4(A) C7(A) 1.505(7) C5(A) C6(A) 1.403(8) S(C) O2(C) 1.449(4) S(C) O1(C) 1.456(5) S(C) O3(C) 1.459(4) S(C) C1(C) 1.771(5) C1(C) C2(C) 1.373(7) C1(C) C6(C) 1.393(7) C2(C) C3(C) 1.392(6) C3(C) C4(C) 1.409(7) C4(C) C5(C) 1.389(8) C4(C) C7(C) 1.501(7) C5(C) C6(C) 1.387(8) S(B) C1(B) 1.740(6) S(B) C4(B) 1.798(8) Cl1(B) C6(B) 1.463(9) Cl2(B) C6(B) 1.765(8) N2(B) C1(B) 1.313(8) N2(B) C5(B) 1.468(6) N2(B) C3(B) 1.471(9) N15(B) C1(B) 1.311(8) C3(B) C4(B) 1.471(9) C5(B) C6(B) 1.504(8) C6(B) C7(B) 1.542(8) C7(B) C12(B) 1.385(12) C7(B) C8(B) 1.388(11) C8(B) C9(B) 1.383(9) C9(B) C10(B) 1.394(13) C10(B) C11(B) 1.369(14) C11(B) C12(B) 1.410(12) S(D) C1(D) 1.742(5) S(D) C4(D) 1.816(7) Cl(D) C6(D) 1.846(6) N2(D) C1(D) 1.329(8) N2(D) C5(D) 1.459(5) N2(D) C3(D) 1.461(8) N15(D) C1(D) 1.295(7) C3(D) C4(D) 1.526(7) C5(D) C6(D) 1.526(7) C6(D) C7(D) 1.509(6) C7(D) C8(D) 1.383(8) C7(D) C12(D) 1.395(8) C8(D) C9(D) 1.395(7) C9(D) C10(D) 1.403(10) C10(D) C11(D) 1.342(11) C11(D) C12(D) 1.396(8) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O2(A) S(A) O3(A) 113.0(3) O2(A) S(A) O1(A) 113.6(3) O3(A) S(A) O1(A) 111.4(3) O2(A) S(A) C1(A) 107.9(3) O3(A) S(A) C1(A) 105.2(2) O1(A) S(A) C1(A) 104.9(3) C6(A) C1(A) C2(A) 120.3(5) C6(A) C1(A) S(A) 120.4(4) C2(A) C1(A) S(A) 119.3(4) C3(A) C2(A) C1(A) 119.7(5) C2(A) C3(A) C4(A) 120.6(5) C5(A) C4(A) C3(A) 118.6(5) C5(A) C4(A) C7(A) 121.4(6) C3(A) C4(A) C7(A) 119.9(6) C4(A) C5(A) C6(A) 121.3(5) C1(A) C6(A) C5(A) 119.4(5) O2(C) S(C) O1(C) 114.1(3) O2(C) S(C) O3(C) 112.3(3) O1(C) S(C) O3(C) 112.1(3) O2(C) S(C) C1(C) 107.7(3) O1(C) S(C) C1(C) 105.3(3) O3(C) S(C) C1(C) 104.7(2) C2(C) C1(C) C6(C) 120.4(5) C2(C) C1(C) S(C) 120.0(4) C6(C) C1(C) S(C) 119.6(4) C1(C) C2(C) C3(C) 119.9(5) C2(C) C3(C) C4(C) 120.8(5) C5(C) C4(C) C3(C) 117.9(5) C5(C) C4(C) C7(C) 120.8(5) C3(C) C4(C) C7(C) 121.2(5) C6(C) C5(C) C4(C) 121.4(5) C5(C) C6(C) C1(C) 119.6(5) C1(B) S(B) C4(B) 91.5(3) C1(B) N2(B) C5(B) 124.5(5) C1(B) N2(B) C3(B) 116.1(5) C5(B) N2(B) C3(B) 119.4(5) N15(B) C1(B) N2(B) 126.6(5) N15(B) C1(B) S(B) 119.7(4) N2(B) C1(B) S(B) 113.7(5) N2(B) C3(B) C4(B) 108.6(6) C3(B) C4(B) S(B) 109.5(5) N2(B) C5(B) C6(B) 113.1(5) Cl1(B) C6(B) C5(B) 135.3(5) Cl1(B) C6(B) C7(B) 114.2(5) C5(B) C6(B) C7(B) 109.8(6) C5(B) C6(B) Cl2(B) 111.2(5) C7(B) C6(B) Cl2(B) 113.8(6) C12(B) C7(B) C8(B) 120.7(7) C12(B) C7(B) C6(B) 125.3(8) C8(B) C7(B) C6(B) 114.0(7) C9(B) C8(B) C7(B) 120.2(8) C8(B) C9(B) C10(B) 119.4(9) C11(B) C10(B) C9(B) 120.7(7) C10(B) C11(B) C12(B) 120.3(7) C7(B) C12(B) C11(B) 118.7(8) C1(D) S(D) C4(D) 91.8(3) C1(D) N2(D) C5(D) 124.5(5) C1(D) N2(D) C3(D) 116.0(4) C5(D) N2(D) C3(D) 118.9(5) N15(D) C1(D) N2(D) 126.8(5) N15(D) C1(D) S(D) 120.5(4) N2(D) C1(D) S(D) 112.7(4) N2(D) C3(D) C4(D) 106.9(5) C3(D) C4(D) S(D) 105.4(4) N2(D) C5(D) C6(D) 112.7(4) C7(D) C6(D) C5(D) 114.1(4) C7(D) C6(D) Cl(D) 108.3(4) C5(D) C6(D) Cl(D) 107.2(4) C8(D) C7(D) C12(D) 119.8(5) C8(D) C7(D) C6(D) 122.7(5) C12(D) C7(D) C6(D) 117.5(5) C7(D) C8(D) C9(D) 119.8(6) C8(D) C9(D) C10(D) 119.2(6) C11(D) C10(D) C9(D) 121.0(5) C10(D) C11(D) C12(D) 120.3(6) C7(D) C12(D) C11(D) 119.7(6) _cod_database_code 2101214