#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005141.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_2005141 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1670 _journal_page_last 1673 _publ_section_title ; Sodium 1,12-Dodecylene Disulfate Hydrate ; _chemical_formula_iupac '2Na + , C12 H24 O8 S2 2- , 2/3H2 O' _chemical_formula_moiety '2Na + , C12 H24 O8 S2 2- , 0.66H2 O' _chemical_formula_sum 'C12 H25.33 Na2 O8.67 S2' _chemical_formula_weight 418.42 _symmetry_cell_setting 'triclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 7.087(2) _cell_length_b 10.2878(15) _cell_length_c 19.539(3) _cell_angle_alpha 88.820(12) _cell_angle_beta 85.49(2) _cell_angle_gamma 72.92(2) _cell_volume 1357.5(5) _cell_formula_units_Z 3 _exptl_crystal_density_diffrn 1.535 _cell_measurement_temperature 298(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na1 1 1.2220(2) .06572(11) .04630(5) .0360(3) Na2 1 .52445(15) .51586(10) .09329(5) .0304(2) Na3 1 1.0592(2) .65384(12) .03259(7) .0477(3) O1W 1 -0.8014(4) 1.1675(2) .93123(12) .0477(6) H11W 1 -0.704(6) 1.162(4) .914(2) .069(14) H12W 1 -0.856(7) 1.108(5) .897(2) .101(16) S11 1 1.04630(9) .41223(6) .11976(3) .02678(15) S21 1 .65000(8) .21539(5) .03775(3) .02234(14) S22 1 -0.30359(10) 1.16975(6) .83202(3) .0298(2) O111 1 .9576(3) .4474(2) .19583(9) .0338(4) O112 1 1.1073(3) .2668(2) .11841(11) .0412(5) O113 1 1.2028(3) .4756(2) .10720(10) .0344(4) O114 1 .8866(3) .4731(2) .07583(10) .0381(4) O211 1 .6128(3) .2651(2) .11486(8) .0301(4) O212 1 .6003(3) .3447(2) .00231(8) .0295(4) O213 1 .8572(3) .1417(2) .02600(9) .0348(4) O214 1 .5236(3) .1329(2) .02700(10) .0380(4) O221 1 -0.2580(3) 1.1329(2) .75340(9) .0362(4) O222 .588(8) -0.4385(7) 1.3088(4) .8308(2) .0334(9) O223 .588(8) -0.3834(6) 1.0773(4) .8678(2) .0365(10) O224 .588(8) -0.1084(6) 1.1688(5) .8552(2) .0539(13) O322 .412(8) -0.3668(10) 1.3103(5) .8320(2) .0309(12) O323 .412(8) -0.4643(10) 1.1002(6) .8503(3) .048(2) O324 .412(8) -0.1371(8) 1.1040(7) .8673(3) .051(2) C11 1 .9203(4) .5892(3) .21697(13) .0357(6) H111 1 .8504(4) .6501(3) .18262(13) .046 H112 1 1.0445(4) .6084(3) .22210(13) .046 C12 1 .7978(4) .6094(3) .28397(14) .0366(6) H121 1 .8606(4) .5401(3) .31614(14) .048 H122 1 .6684(4) .5998(3) .27720(14) .048 C13 1 .7740(4) .7497(3) .31371(14) .0384(6) H131 1 .9036(4) .7585(3) .32078(14) .050 H132 1 .7134(4) .8186(3) .28098(14) .050 C14 1 .6476(5) .7744(3) .38134(14) .0401(6) H141 1 .7022(5) .7007(3) .41254(14) .052 H142 1 .5151(5) .7725(3) .37329(14) .052 C15 1 .6344(4) .9089(3) .41552(14) .0386(6) H151 1 .7667(4) .9104(3) .42409(14) .050 H152 1 .5808(4) .9826(3) .38423(14) .050 C16 1 .5065(4) .9330(3) .48257(14) .0383(6) H161 1 .5595(4) .8588(3) .51365(14) .050 H162 1 .3740(4) .9320(3) .47387(14) .050 C201 1 .6460(5) .1613(3) .16726(13) .0394(7) H20A .479(5) .7715(5) .0932(3) .15601(13) .051 H20B .479(5) .5423(5) .1171(3) .16850(13) .051 H20C .521(5) .7809(5) .1412(3) .18026(13) .051 H20D .521(5) .6294(5) .0789(3) .14888(13) .051 C203 1 .4805(4) .3364(3) .26101(13) .0386(6) H20E .521(5) .3580(4) .3161(3) .25409(13) .050 H20F .521(5) .4827(4) .4161(3) .23385(13) .050 H20G .479(5) .6102(4) .3465(3) .26675(13) .050 H20H .479(5) .4168(4) .4066(3) .22939(13) .050 C205 1 .3281(5) .4954(3) .36221(14) .0435(7) H20I .521(5) .1986(5) .4871(3) .35447(14) .057 H20J .521(5) .3456(5) .5721(3) .33549(14) .057 H20K .479(5) .4556(5) .5094(3) .36755(14) .057 H20L .479(5) .2599(5) .5652(3) .33122(14) .057 C207 1 .1797(5) .6520(3) .46383(15) .0443(7) H20M .521(5) .0497(5) .6442(3) .45653(15) .058 H20N .521(5) .1970(5) .7284(3) .43679(15) .058 H20O .479(5) .3076(5) .6658(3) .46867(15) .058 H20P .479(5) .1105(5) .7222(3) .43318(15) .058 C209 1 .0333(5) .8108(3) .56476(15) .0437(7) H20Q .521(5) -.0969(5) .8038(3) .55711(15) .057 H20R .521(5) .0526(5) .8865(3) .53751(15) .057 H20S .479(5) -.0387(5) .8799(3) .53415(15) .057 H20T .479(5) .1610(5) .8259(3) .56856(15) .057 C211 1 -0.1139(5) .9729(3) .66366(14) .0399(6) H21U .521(5) -0.2447(5) .9672(3) .65589(14) .052 H21V .521(5) -.0917(5) 1.0473(3) .63613(14) .052 H21W .479(5) .0117(5) .9922(3) .66528(14) .052 H21X .479(5) -0.1933(5) 1.0389(3) .63334(14) .052 C202 .521(5) .6508(8) .2198(5) .2360(2) .0346(13) H22C .521(5) .6639(8) .1473(5) .2695(2) .045 H22D .521(5) .7697(8) .2484(5) .2355(2) .045 C204 .521(5) .4838(10) .3695(6) .3360(3) .0367(13) H22E .521(5) .4687(10) .2928(6) .3633(3) .048 H22F .521(5) .6127(10) .3794(6) .3432(3) .048 C206 .521(5) .3327(10) .5259(6) .4370(3) .0384(13) H22G .521(5) .3159(10) .4491(6) .4637(3) .050 H22H .521(5) .4625(10) .5340(6) .4443(3) .050 C208 .521(5) .1849(10) .6841(6) .5386(3) .0400(14) H22I .521(5) .1673(10) .6081(6) .5658(3) .052 H22J .521(5) .3151(10) .6919(6) .5457(3) .052 C210 .521(5) .0363(11) .8448(6) .6394(3) .0394(14) H21A .521(5) .0156(11) .7702(6) .6672(3) .051 H21B .521(5) .1667(11) .8516(6) .6471(3) .051 C212 .521(5) -0.1082(10) 1.0056(6) .7373(3) .0349(13) H21C .521(5) -0.1334(10) .9338(6) .7662(3) .045 H21D .521(5) .0214(10) 1.0131(6) .7455(3) .045 C302 .479(5) .5081(9) .2037(6) .2280(3) .0348(14) H30A .479(5) .5487(9) .1344(6) .2627(3) .045 H30B .479(5) .3791(9) .2015(6) .2157(3) .045 C304 .479(5) .3640(12) .3632(6) .3276(3) .0381(15) H30C .479(5) .4287(12) .2930(6) .3590(3) .050 H30D .479(5) .2358(12) .3510(6) .3213(3) .050 C306 .479(5) .2158(12) .5193(7) .4289(3) .041(2) H30E .479(5) .2836(12) .4489(7) .4597(3) .053 H30F .479(5) .0879(12) .5060(7) .4234(3) .053 C308 .479(5) .0693(11) .6758(6) .5316(3) .0372(14) H30G .479(5) .1397(11) .6070(6) .5626(3) .048 H30H .479(5) -.0584(11) .6612(6) .5272(3) .048 C310 .479(5) -.0761(11) .8332(6) .6336(3) .0372(14) H31A .479(5) -.0020(11) .7670(6) .6650(3) .048 H31B .479(5) -0.2025(11) .8158(6) .6304(3) .048 C312 .479(5) -0.2164(12) .9904(6) .7333(3) .038(2) H31C .479(5) -0.3389(12) .9664(6) .7333(3) .050 H31D .479(5) -0.1333(12) .9318(6) .7656(3) .050 _cod_database_code 2005141