#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006459.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_2006459 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1208 _journal_page_last 1211 _publ_section_title ; 5-(o-Chlorophenyl)-1,3-dithia-2,4-diazolylium Hexafluoroarsenate ; loop_ _publ_author_name 'Clegg, William' 'Elsegood, Mark R.J.' 'Banister, Arthur J.' 'Hibbert, Thomas G.' _chemical_formula_moiety 'C7 H4 Cl N2 S2 +,As F6 -' _chemical_formula_sum 'C7 H4 As Cl F6 N2 S2' _chemical_formula_iupac '(C7 H4 Cl N2 S2) + , [As F6] -' _chemical_formula_weight 404.61 _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 25.760(4) _cell_length_b 8.1590(18) _cell_length_c 27.156(4) _cell_angle_alpha 90.00 _cell_angle_beta 116.257(12) _cell_angle_gamma 90.00 _cell_volume 5118.6(16) _cell_formula_units_Z 16 _cell_measurement_temperature 160(2) _exptl_crystal_density_diffrn 2.100 _diffrn_ambient_temperature 160(2) _refine_ls_R_factor_obs .0413 _refine_ls_wR_factor_obs .1001 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol As1 .32704(3) -.40621(9) .46853(3) .02450(19) Uani d . 1 . As F1 .26373(16) -.3064(5) .42784(16) .0403(10) Uani d . 1 . F F2 .32518(18) -.3201(5) .52553(15) .0395(10) Uani d . 1 . F F3 .28851(17) -.5737(5) .47315(16) .0385(10) Uani d . 1 . F F4 .32914(18) -.4898(5) .41182(16) .0407(10) Uani d . 1 . F F5 .36572(16) -.2379(5) .46382(16) .0361(10) Uani d . 1 . F F6 .39016(16) -.5054(5) .51049(17) .0427(11) Uani d . 1 . F As2 .59741(3) .01080(10) .31488(3) .0347(2) Uani d . 1 . As F7 .6205(5) .1047(8) .2725(5) .116(4) Uani d P .840(7) 1 F F8 .6593(3) -.0907(9) .3483(5) .122(4) Uani d P .840(7) 1 F F9 .6229(3) .1744(8) .3596(3) .095(3) Uani d P .840(7) 1 F F10 .5721(4) -.0787(9) .3564(3) .097(3) Uani d P .840(7) 1 F F11 .5339(2) .1181(7) .2839(3) .074(2) Uani d P .840(7) 1 F F12 .5679(3) -.1460(7) .2706(2) .070(2) Uani d P .840(7) 1 F F7A .5626(12) .066(3) .2524(10) .042(8) Uiso d P .160(7) 2 F F8A .6283(13) -.154(4) .2906(12) .051(9) Uiso d P .160(7) 2 F F9A .6524(10) .127(3) .3196(10) .029(7) Uiso d P .160(7) 2 F F10A .6386(11) -.069(3) .3776(9) .026(6) Uiso d P .160(7) 2 F F11A .5718(19) .151(5) .3388(17) .084(12) Uiso d P .160(7) 2 F F12A .5490(12) -.133(4) .3110(13) .053(9) Uiso d P .160(7) 2 F As3 .89213(3) .06218(9) .67842(3) .0322(2) Uani d . 1 . As F13 .9487(2) .1833(8) .6848(3) .076(2) Uani d P .918(7) 1 F F14 .9160(4) -.0930(7) .6527(3) .093(3) Uani d P .918(7) 1 F F15 .8338(2) -.0549(7) .6710(3) .076(2) Uani d P .918(7) 1 F F16 .8653(3) .2210(6) .7026(2) .0615(17) Uani d P .918(7) 1 F F17 .8528(2) .1410(7) .61359(18) .0556(16) Uani d P .918(7) 1 F F18 .9295(3) -.0143(8) .7424(2) .083(2) Uani d P .918(7) 1 F F13A .9352(19) .199(6) .7233(18) .029(13) Uiso d P .082(7) 2 F F14A .951(2) -.082(6) .697(2) .035(14) Uiso d P .082(7) 2 F F15A .856(2) -.097(7) .639(2) .048(16) Uiso d P .082(7) 2 F F16A .841(3) .177(10) .660(4) .09(2) Uiso d P .082(7) 2 F F17A .919(3) .140(8) .636(3) .055(17) Uiso d P .082(7) 2 F F18A .881(2) -.035(7) .732(2) .043(15) Uiso d P .082(7) 2 F As4 .67664(3) .16629(9) .03314(3) .0278(2) Uani d . 1 . As F19 .72245(18) .0138(5) .03319(17) .0457(11) Uani d . 1 . F F20 .7345(2) .2808(6) .07646(17) .0626(14) Uani d . 1 . F F21 .6301(2) .3176(5) .03329(18) .0530(12) Uani d . 1 . F F22 .61917(17) .0516(5) -.01113(17) .0453(11) Uani d . 1 . F F23 .67264(19) .0760(5) .08821(16) .0448(11) Uani d . 1 . F F24 .68054(19) .2585(5) -.02207(16) .0462(11) Uani d . 1 . F Cl1 .49000(8) .2026(3) .52687(8) .0497(5) Uani d . 1 . Cl S1 .26608(8) .0656(2) .44334(7) .0325(4) Uani d . 1 . S S2 .37642(8) .1061(2) .51537(7) .0317(4) Uani d . 1 . S N1 .3043(2) .1148(7) .4125(2) .0264(13) Uani d . 1 . N N2 .3114(3) .0603(7) .5057(2) .0340(14) Uani d . 1 . N C1 .3601(3) .1386(8) .4462(3) .0261(16) Uani d . 1 . C C2 .4001(3) .1861(8) .4240(3) .0273(16) Uani d . 1 . C C3 .4591(3) .2169(10) .4558(3) .0353(18) Uani d . 1 . C C4 .4935(3) .2667(11) .4312(3) .052(2) Uani d . 1 . C H4 .5332 .2906 .4534 .062 Uiso calc R 1 . H C5 .4711(3) .2822(12) .3756(3) .052(2) Uani d . 1 . C H5 .4952 .3151 .3591 .063 Uiso calc R 1 . H C6 .4133(3) .2497(10) .3433(3) .045(2) Uani d . 1 . C H6 .3976 .2607 .3045 .054 Uiso calc R 1 . H C7 .3780(3) .2014(9) .3670(3) .0337(17) Uani d . 1 . C H7 .3383 .1783 .3443 .040 Uiso calc R 1 . H Cl2 .56115(10) -.6337(3) .17321(8) .0627(7) Uani d . 1 . Cl S3 .56599(8) -.5187(2) .27602(8) .0359(5) Uani d . 1 . S S4 .63866(9) -.4446(3) .37933(7) .0405(5) Uani d . 1 . S N3 .5734(3) -.4725(8) .3366(3) .0406(16) Uani d . 1 . N N4 .6732(2) -.4761(7) .3440(2) .0330(14) Uani d . 1 . N C8 .6398(3) -.5136(8) .2925(3) .0298(16) Uani d . 1 . C C9 .6656(3) -.5427(8) .2548(3) .0304(16) Uani d . 1 . C C10 .6354(3) -.6014(9) .2006(3) .0386(19) Uani d . 1 . C C11 .6632(4) -.6313(10) .1684(3) .049(2) Uani d . 1 . C H11 .6423 -.6740 .1324 .058 Uiso calc R 1 . H C12 .7211(4) -.5992(11) .1886(3) .053(2) Uani d . 1 . C H12 .7403 -.6202 .1664 .063 Uiso calc R 1 . H C13 .7522(4) -.5370(11) .2408(4) .052(2) Uani d . 1 . C H13 .7921 -.5119 .2539 .063 Uiso calc R 1 . H C14 .7246(3) -.5113(9) .2738(3) .0363(18) Uani d . 1 . C H14 .7463 -.4716 .3101 .044 Uiso calc R 1 . H Cl3 .93860(9) -.3085(3) .82396(7) .0522(6) Uani d . 1 . Cl S5 .92616(8) -.4203(2) .71762(7) .0347(4) Uani d . 1 . S S6 .84900(8) -.4782(2) .61477(7) .0358(5) Uani d . 1 . S N5 .9155(3) -.4635(8) .6556(3) .0394(16) Uani d . 1 . N N6 .8170(2) -.4412(7) .6523(2) .0302(14) Uani d . 1 . N C15 .8535(3) -.4114(8) .7042(3) .0285(16) Uani d . 1 . C C16 .8303(3) -.3793(9) .7437(3) .0282(16) Uani d . 1 . C C17 .8639(3) -.3273(9) .7981(3) .0347(18) Uani d . 1 . C C18 .8388(4) -.2947(10) .8326(3) .045(2) Uani d . 1 . C H18 .8618 -.2564 .8689 .054 Uiso calc R 1 . H C19 .7804(4) -.3178(10) .8143(3) .046(2) Uani d . 1 . C H19 .7634 -.2962 .8383 .055 Uiso calc R 1 . H C20 .7458(3) -.3723(10) .7613(3) .043(2) Uani d . 1 . C H20 .7056 -.3897 .7492 .052 Uiso calc R 1 . H C21 .7710(3) -.4010(10) .7263(3) .0389(19) Uani d . 1 . C H21 .7475 -.4360 .6898 .047 Uiso calc R 1 . H Cl4 .52057(9) -.3010(5) -.02610(10) .0923(11) Uani d . 1 . Cl S7 .63927(7) -.3377(2) -.00879(7) .0312(4) Uani d . 1 . S S8 .74831(8) -.3480(3) .06729(8) .0371(5) Uani d . 1 . S N7 .7060(3) -.3633(8) .0042(2) .0368(15) Uani d . 1 . N N8 .7064(2) -.3084(7) .0948(2) .0277(13) Uani d . 1 . N C22 .6508(3) -.3013(8) .0587(3) .0275(16) Uani d . 1 . C C23 .6068(3) -.2607(9) .0775(3) .0348(18) Uani d . 1 . C C24 .5483(3) -.2578(14) .0433(3) .061(3) Uani d . 1 . C C25 .5089(4) -.2141(19) .0638(5) .101(5) Uani d . 1 . C H25 .4687 -.2079 .0399 .121 Uiso calc R 1 . H C26 .5291(5) -.1804(17) .1189(5) .092(4) Uani d . 1 . C H26 .5024 -.1549 .1332 .110 Uiso calc R 1 . H C27 .5876(4) -.1832(13) .1536(4) .062(3) Uani d . 1 . C H27 .6015 -.1583 .1915 .074 Uiso calc R 1 . H C28 .6256(3) -.2227(9) .1323(3) .0372(18) Uani d . 1 . C H28 .6660 -.2239 .1560 .045 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 As1 .0265(4) .0221(4) .0250(4) -.0005(3) .0115(3) -.0008(3) F1 .033(2) .036(3) .040(2) .0063(19) .0056(19) -.0026(19) F2 .059(3) .034(3) .032(2) -.004(2) .026(2) -.0027(19) F3 .044(2) .032(2) .048(2) -.009(2) .029(2) -.005(2) F4 .056(3) .037(3) .038(2) -.004(2) .030(2) -.004(2) F5 .038(2) .031(2) .042(2) -.0067(19) .0203(19) .0014(19) F6 .033(2) .028(2) .052(3) .0048(19) .006(2) .006(2) As2 .0325(4) .0296(5) .0344(4) -.0026(3) .0079(3) -.0011(3) F7 .203(10) .043(4) .202(11) -.008(5) .179(10) .009(5) F8 .033(4) .049(5) .220(11) .023(3) -.003(5) .000(5) F9 .114(6) .035(4) .064(4) .007(4) -.025(4) -.017(3) F10 .189(9) .057(5) .093(6) .013(5) .106(6) .019(4) F11 .038(3) .041(4) .108(5) .001(3) .001(3) .009(4) F12 .112(6) .039(4) .056(4) -.027(4) .036(4) -.024(3) As3 .0347(4) .0272(4) .0306(4) -.0018(3) .0106(3) -.0002(3) F13 .033(3) .065(4) .123(6) -.005(3) .028(3) .025(4) F14 .158(7) .043(4) .129(7) .036(4) .109(6) .011(4) F15 .065(4) .060(4) .099(5) -.024(3) .033(4) .015(4) F16 .112(5) .034(3) .059(4) .013(3) .056(4) .001(3) F17 .063(3) .063(4) .032(3) -.008(3) .013(2) .004(3) F18 .101(5) .064(4) .042(3) .009(4) -.007(3) .022(3) As4 .0325(4) .0245(4) .0258(4) -.0010(3) .0124(3) -.0002(3) F19 .043(2) .046(3) .056(3) .017(2) .029(2) .011(2) F20 .065(3) .060(3) .038(3) -.030(3) .000(2) -.004(2) F21 .077(3) .035(3) .057(3) .022(2) .040(3) .008(2) F22 .037(2) .035(3) .050(3) -.009(2) .007(2) -.009(2) F23 .071(3) .037(3) .039(2) .003(2) .036(2) .006(2) F24 .066(3) .045(3) .032(2) .004(2) .025(2) .008(2) Cl1 .0319(10) .0690(15) .0358(11) -.0036(10) .0038(9) -.0017(10) S1 .0324(10) .0321(11) .0396(10) -.0079(8) .0219(8) -.0057(8) S2 .0389(10) .0305(11) .0255(9) -.0015(8) .0139(8) .0012(8) N1 .028(3) .020(3) .029(3) -.005(3) .011(3) -.005(2) N2 .044(4) .032(4) .039(3) -.005(3) .031(3) -.005(3) C1 .032(4) .019(4) .027(4) .000(3) .014(3) .000(3) C2 .030(4) .020(4) .033(4) -.002(3) .015(3) -.003(3) C3 .036(4) .040(5) .030(4) -.001(4) .014(3) .001(3) C4 .028(4) .070(7) .057(6) -.014(4) .019(4) .003(5) C5 .045(5) .068(6) .058(6) -.008(5) .035(5) .010(5) C6 .054(5) .050(5) .040(4) -.009(4) .029(4) .003(4) C7 .032(4) .040(5) .030(4) .003(3) .014(3) .001(3) Cl2 .0558(13) .0894(19) .0333(11) -.0251(13) .0109(10) -.0148(11) S3 .0351(10) .0346(11) .0382(10) -.0037(9) .0162(9) -.0008(9) S4 .0553(12) .0394(12) .0312(10) -.0013(10) .0231(9) -.0023(9) N3 .054(4) .029(4) .048(4) -.005(3) .031(3) .001(3) N4 .033(3) .037(4) .025(3) -.003(3) .009(3) -.002(3) C8 .041(4) .024(4) .026(4) .000(3) .016(3) .002(3) C9 .038(4) .023(4) .030(4) -.001(3) .016(3) .003(3) C10 .056(5) .031(5) .027(4) .001(4) .017(4) .001(3) C11 .070(6) .044(5) .037(4) .006(5) .029(4) .001(4) C12 .085(7) .045(6) .048(5) .016(5) .048(5) .015(4) C13 .051(5) .060(6) .058(6) .012(5) .035(5) .026(5) C14 .045(5) .029(4) .037(4) -.007(4) .019(4) .003(3) Cl3 .0426(11) .0745(16) .0276(10) -.0121(11) .0047(9) -.0028(10) S5 .0277(9) .0390(12) .0357(10) .0002(8) .0126(8) .0007(9) S6 .0446(11) .0374(12) .0297(10) .0014(9) .0202(9) -.0008(8) N5 .050(4) .030(4) .051(4) .004(3) .034(3) .007(3) N6 .031(3) .031(3) .028(3) .001(3) .013(3) -.003(3) C15 .029(4) .026(4) .029(4) .002(3) .011(3) .005(3) C16 .032(4) .027(4) .026(4) .002(3) .012(3) .003(3) C17 .037(4) .040(5) .025(4) .000(4) .012(3) .006(3) C18 .059(6) .049(5) .030(4) .003(4) .021(4) .000(4) C19 .076(6) .038(5) .046(5) .022(4) .048(5) .011(4) C20 .040(4) .055(5) .046(5) .015(4) .030(4) .017(4) C21 .038(4) .046(5) .031(4) .006(4) .014(3) .001(4) Cl4 .0287(11) .188(3) .0465(13) .0066(16) .0044(10) -.0167(17) S7 .0312(10) .0357(11) .0259(9) .0024(8) .0120(8) -.0013(8) S8 .0281(10) .0487(13) .0371(10) .0072(9) .0168(8) .0087(9) N7 .041(4) .038(4) .041(4) .006(3) .026(3) .005(3) N8 .025(3) .028(3) .031(3) -.001(3) .014(3) .001(3) C22 .031(4) .019(4) .029(4) .003(3) .011(3) -.001(3) C23 .029(4) .034(5) .044(4) .003(3) .018(4) .001(4) C24 .032(5) .103(8) .046(5) .019(5) .015(4) .000(5) C25 .035(5) .198(15) .075(7) .028(7) .030(5) .000(9) C26 .069(7) .142(12) .087(8) .026(8) .057(7) -.003(8) C27 .066(6) .078(7) .059(6) .004(5) .043(5) -.007(5) C28 .047(5) .029(4) .043(5) .004(4) .026(4) -.006(4) 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 As1 F4 . 1.707(4) no As1 F1 . 1.718(4) no As1 F6 . 1.720(4) no As1 F2 . 1.720(4) no As1 F3 . 1.726(4) no As1 F5 . 1.734(4) no As2 F7A . 1.59(3) no As2 F11A . 1.59(4) no As2 F9A . 1.66(2) no As2 F8 . 1.664(6) no As2 F12A . 1.68(3) no As2 F10A . 1.69(2) no As2 F12 . 1.689(5) no As2 F7 . 1.694(7) no As2 F10 . 1.696(6) no As2 F11 . 1.713(6) no As2 F9 . 1.727(6) no As2 F8A . 1.83(3) no As3 F16A . 1.52(8) no As3 F13A . 1.66(5) no As3 F14 . 1.688(6) no As3 F18 . 1.691(5) no As3 F15A . 1.68(6) no As3 F13 . 1.706(5) no As3 F15 . 1.714(5) no As3 F17A . 1.70(6) no As3 F17 . 1.721(5) no As3 F16 . 1.728(5) no As3 F14A . 1.80(5) no As3 F18A . 1.80(5) no As4 F20 . 1.710(4) no As4 F22 . 1.714(4) no As4 F23 . 1.710(4) no As4 F19 . 1.715(4) no As4 F21 . 1.722(4) no As4 F24 . 1.720(4) no Cl1 C3 . 1.735(7) no S1 N2 . 1.576(6) yes S1 N1 . 1.602(6) yes S2 N2 . 1.621(6) yes S2 C1 . 1.753(6) yes N1 C1 . 1.333(8) yes C1 C2 . 1.459(9) yes C2 C3 . 1.400(9) no C2 C7 . 1.399(9) no C3 C4 . 1.385(10) no C4 C5 . 1.365(11) no C5 C6 . 1.379(11) no C6 C7 . 1.384(10) no Cl2 C10 . 1.738(8) no S3 N3 . 1.615(6) yes S3 C8 . 1.751(7) yes S4 N3 . 1.580(7) yes S4 N4 . 1.591(6) yes N4 C8 . 1.315(8) yes C8 C9 . 1.465(9) yes C9 C14 . 1.396(10) no C9 C10 . 1.410(10) no C10 C11 . 1.376(11) no C11 C12 . 1.367(12) no C12 C13 . 1.378(12) no C13 C14 . 1.383(11) no Cl3 C17 . 1.739(7) no S5 N5 . 1.620(6) yes S5 C15 . 1.744(7) yes S6 N5 . 1.580(7) yes S6 N6 . 1.598(6) yes N6 C15 . 1.326(8) yes C15 C16 . 1.463(9) yes C16 C21 . 1.395(10) no C16 C17 . 1.407(9) no C17 C18 . 1.380(10) no C18 C19 . 1.372(11) no C19 C20 . 1.388(11) no C20 C21 . 1.388(10) no Cl4 C24 . 1.730(9) no S7 N7 . 1.609(6) yes S7 C22 . 1.747(7) yes S8 N7 . 1.577(6) yes S8 N8 . 1.596(5) yes N8 C22 . 1.332(8) yes C22 C23 . 1.471(10) yes C23 C24 . 1.378(10) no C23 C28 . 1.382(10) no C24 C25 . 1.402(12) no C25 C26 . 1.378(14) no C26 C27 . 1.381(13) no C27 C28 . 1.377(10) no