#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006216.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_2006216 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 681 _journal_page_last 685 _publ_section_title ; trans-[2,3-Bis(methylthio)hexane-S,S']dichlorozinc(II), trans-[1,2-Bis(methylthio)cyclohexane-S,S']dichlorozinc(II) and cis-[5,6-Bis(methylthio)-1,3-cycloheptadiene-S,S']dichlorozinc(II) ; loop_ _publ_author_name 'Parvez, Masood' 'Mesher, Shaun T. E. ' 'Clark, Peter D. ' _chemical_formula_moiety 'C8 H16 Cl2 S2 Zn' _chemical_formula_sum 'C8 H16 Cl2 S2 Zn' _chemical_formula_structural 'C8 H16 Cl2 S2 Zn' _chemical_formula_analytical 'C8 H16 Cl2 S2 Zn' _chemical_formula_iupac '[Zn Cl2 (C8 H16 S2)]' _chemical_formula_weight 312.62 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _cell_length_a 12.325(2) _cell_length_b 13.196(2) _cell_length_c 8.5350(10) _cell_angle_alpha 107.690(10) _cell_angle_beta 92.310(10) _cell_angle_gamma 98.630(10) _cell_volume 1302.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 200 _exptl_crystal_density_diffrn 1.595 _diffrn_ambient_temperature 200 _refine_ls_R_factor_obs .029 _refine_ls_wR_factor_obs .060 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 Zn(1) .09577(3) .38108(3) .49093(5) .03262(10) Uani d . 1 . Zn Zn(2) -.34662(3) .07212(3) .35691(5) .03431(11) Uani d . 1 . Zn Cl(1) .25640(8) .44141(8) .41950(14) .0539(3) Uani d . 1 . Cl Cl(2) -.06152(7) .37297(7) .35130(11) .0398(2) Uani d . 1 . Cl Cl(3) -.42199(9) -.09918(8) .24227(13) .0535(3) Uani d . 1 . Cl Cl(4) -.23958(8) .12059(8) .58907(11) .0425(2) Uani d . 1 . Cl S(1) .0793(2) .41453(14) .7790(2) .0334(4) Uani d P .893(5) 1 S S(2) .09943(7) .18992(7) .46669(10) .0324(2) Uani d . 1 . S S(3) -.4828(2) .1830(2) .3721(3) .0354(4) Uani d P .771(4) 1 S S(4) -.26156(7) .13731(7) .14809(11) .0349(2) Uani d . 1 . S C(1) -.0711(3) .4001(3) .7799(5) .0491(10) Uani d . 1 . C C(2) .2431(3) .1808(4) .4602(6) .0584(12) Uani d . 1 . C C(3) .1135(4) .2918(3) .8096(4) .0362(10) Uani d P .893(5) 1 C C(4) .0654(4) .1877(3) .6698(4) .0277(9) Uani d P .893(5) 1 C C(5) .0975(4) .0888(4) .7056(5) .0345(11) Uani d P .893(5) 1 C C(6) .0603(5) .0818(4) .8699(6) .0540(15) Uani d P .893(5) 1 C C(7) .1093(6) .1831(4) 1.0084(6) .073(2) Uani d P .893(5) 1 C C(8) .0788(5) .2824(4) .9764(6) .061(2) Uani d P .893(5) 1 C C(9) -.4348(4) .2951(3) .5643(5) .0613(12) Uani d . 1 . C C(10) -.3259(4) .0379(3) -.0417(4) .0501(10) Uani d . 1 . C C(11) -.4475(3) .2386(3) .2045(5) .0297(9) Uani d P .771(4) 1 C C(12) -.3245(3) .2567(4) .1813(6) .0282(9) Uani d P .771(4) 1 C C(13) -.3036(8) .3035(7) .0400(12) .037(2) Uani d P .771(4) 1 C C(14) -.3532(6) .4055(5) .0638(7) .053(2) Uani d P .771(4) 1 C C(15) -.4749(4) .3852(4) .0819(7) .0496(13) Uani d P .771(4) 1 C C(16) -.4962(4) .3420(4) .2264(7) .0451(14) Uani d P .771(4) 1 C S(1A) .0453(14) .4047(15) .772(2) .0334(4) Uani d P .107(5) 2 S C(3A) .034(3) .269(2) .792(3) .0362(10) Uani d PD .107(5) 2 C C(4A) .118(2) .207(2) .704(3) .0277(9) Uani d PD .107(5) 2 C C(5A) .115(4) .100(2) .732(4) .0345(11) Uani d PD .107(5) 2 C C(6A) .118(3) .108(3) .912(4) .0540(15) Uani d PD .107(5) 2 C C(7A) .032(3) .169(3) .999(4) .073(2) Uani d PD .107(5) 2 C C(8A) .037(4) .277(3) .972(3) .061(2) Uani d PD .107(5) 2 C S(3A) -.4629(7) .2161(6) .3872(11) .0354(4) Uani d P .229(4) 2 S C(11A) -.3874(11) .2997(9) .2776(13) .0297(9) Uani d PD .229(4) 2 C C(12A) -.3590(13) .2336(9) .1126(16) .0282(9) Uani d PD .229(4) 2 C C(13A) -.307(2) .3012(18) .014(3) .047(11) Uani d PD .229(4) 2 C C(14A) -.370(2) .3878(15) .0030(19) .053(2) Uani d PD .229(4) 2 C C(15A) -.3985(14) .4536(9) .1683(19) .0496(13) Uani d PD .229(4) 2 C C(16A) -.4543(13) .3839(11) .263(2) .0451(14) Uani d PD .229(4) 2 C H(11) -.0947 .4619 .7644 .081(4) Uiso calc R 1 1 H H(12) -.0918 .3932 .8828 .081(4) Uiso calc R 1 1 H H(13) -.1047 .3375 .6931 .081(4) Uiso calc R 1 1 H H(21) .2527 .1092 .4508 .081(4) Uiso calc R 1 . H H(22) .2829 .2293 .5587 .081(4) Uiso calc R 1 . H H(23) .2696 .1992 .3677 .081(4) Uiso calc R 1 . H H(3) .1914 .2981 .8141 .057(4) Uiso calc PR .893(5) 1 H H(4) -.0125 .1803 .6686 .057(4) Uiso calc PR .893(5) 1 H H(5A) .0646 .0253 .6199 .057(4) Uiso calc PR .893(5) 1 H H(5B) .1752 .0931 .7076 .057(4) Uiso calc PR .893(5) 1 H H(6A) -.0178 .0725 .8653 .057(4) Uiso calc PR .893(5) 1 H H(6B) .0827 .0210 .8908 .057(4) Uiso calc PR .893(5) 1 H H(7A) .1872 .1892 1.0185 .057(4) Uiso calc PR .893(5) 1 H H(7B) .0831 .1783 1.1095 .057(4) Uiso calc PR .893(5) 1 H H(8A) .1136 .3449 1.0624 .057(4) Uiso calc PR .893(5) 1 H H(8B) .0014 .2796 .9778 .057(4) Uiso calc PR .893(5) 1 H H(91) -.4507 .2716 .6569 .081(4) Uiso calc R 1 1 H H(92) -.4715 .3540 .5673 .081(4) Uiso calc R 1 1 H H(93) -.3575 .3175 .5677 .081(4) Uiso calc R 1 1 H H(101) -.2976 .0564 -.1331 .081(4) Uiso calc R 1 . H H(102) -.4033 .0362 -.0466 .081(4) Uiso calc R 1 . H H(103) -.3105 -.0311 -.0450 .081(4) Uiso calc R 1 . H H(11A) -.4830 .1872 .1052 .042(4) Uiso calc PR .771(4) 1 H H(12A) -.2884 .3088 .2796 .042(4) Uiso calc PR .771(4) 1 H H(13A) -.2264 .3197 .0339 .042(4) Uiso calc PR .771(4) 1 H H(13B) -.3347 .2511 -.0613 .042(4) Uiso calc PR .771(4) 1 H H(14A) -.3171 .4601 .1596 .042(4) Uiso calc PR .771(4) 1 H H(14B) -.3415 .4305 -.0284 .042(4) Uiso calc PR .771(4) 1 H H(15A) -.5120 .3344 -.0169 .042(4) Uiso calc PR .771(4) 1 H H(15B) -.5032 .4505 .0998 .042(4) Uiso calc PR .771(4) 1 H H(16A) -.5734 .3272 .2338 .042(4) Uiso calc PR .771(4) 1 H H(16B) -.4641 .3952 .3263 .042(4) Uiso calc PR .771(4) 1 H H(3A) -.0369 .2301 .7418 .057(4) Uiso calc PR .107(5) 2 H H(4A) .1882 .2486 .7455 .057(4) Uiso calc PR .107(5) 2 H H(5A1) .1770 .0696 .6879 .057(4) Uiso calc PR .107(5) 2 H H(5A2) .0505 .0520 .6754 .057(4) Uiso calc PR .107(5) 2 H H(6A1) .1055 .0376 .9218 .057(4) Uiso calc PR .107(5) 2 H H(6A2) .1886 .1432 .9649 .057(4) Uiso calc PR .107(5) 2 H H(7A1) .0434 .1799 1.1137 .057(4) Uiso calc PR .107(5) 2 H H(7A2) -.0387 .1278 .9597 .057(4) Uiso calc PR .107(5) 2 H H(8A1) -.0230 .3093 1.0178 .057(4) Uiso calc PR .107(5) 2 H H(8A2) .1034 .3235 1.0273 .057(4) Uiso calc PR .107(5) 2 H H(11B) -.3204 .3361 .3427 .042(4) Uiso calc PR .229(4) 2 H H(12B) -.4251 .1906 .0518 .042(4) Uiso calc PR .229(4) 2 H H(13C) -.2343 .3339 .0624 .042(4) Uiso calc PR .229(4) 2 H H(13D) -.3011 .2558 -.0948 .042(4) Uiso calc PR .229(4) 2 H H(14C) -.4365 .3553 -.0666 .042(4) Uiso calc PR .229(4) 2 H H(14D) -.3280 .4342 -.0463 .042(4) Uiso calc PR .229(4) 2 H H(15C) -.4458 .5011 .1531 .042(4) Uiso calc PR .229(4) 2 H H(15D) -.3329 .4963 .2312 .042(4) Uiso calc PR .229(4) 2 H H(16C) -.5248 .3491 .2080 .042(4) Uiso calc PR .229(4) 2 H H(16D) -.4646 .4281 .3701 .042(4) Uiso calc PR .229(4) 2 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 Zn(1) .0301(2) .0425(2) .0292(2) .0058(2) .0031(2) .0171(2) Zn(2) .0353(2) .0357(2) .0327(2) .0044(2) -.0050(2) .0137(2) Cl(1) .0412(5) .0467(6) .0804(8) .0072(4) .0253(5) .0271(5) Cl(2) .0408(5) .0357(5) .0406(5) .0050(4) -.0102(4) .0111(4) Cl(3) .0580(6) .0400(5) .0593(6) -.0085(5) -.0221(5) .0223(5) Cl(4) .0438(5) .0498(5) .0314(4) .0067(4) -.0075(4) .0109(4) S(1) .0483(10) .0264(6) .0238(4) .0066(7) .0024(7) .0054(4) S(2) .0433(5) .0324(4) .0230(4) .0098(4) .0056(3) .0090(3) S(3) .0309(9) .0375(12) .0443(7) .0068(8) .0098(6) .0210(10) S(4) .0328(5) .0355(5) .0380(5) .0082(4) .0064(4) .0124(4) C(1) .064(3) .040(2) .045(2) .012(2) .024(2) .012(2) C(2) .055(3) .072(3) .074(3) .038(2) .032(2) .045(3) C(3) .052(3) .033(2) .024(2) .012(2) -.001(2) .007(2) C(4) .031(2) .031(2) .023(2) .005(2) .002(2) .0108(15) C(5) .046(3) .033(2) .030(2) .012(2) .007(2) .015(2) C(6) .082(4) .050(3) .050(3) .025(3) .025(3) .035(2) C(7) .143(6) .067(3) .026(2) .044(4) .011(3) .026(2) C(8) .118(6) .052(3) .022(2) .033(3) .014(3) .015(2) C(9) .085(3) .048(3) .057(3) .014(2) .019(2) .022(2) C(10) .067(3) .045(2) .034(2) .004(2) -.002(2) .010(2) C(11) .026(2) .032(2) .033(2) .002(2) -.001(2) .014(2) C(12) .025(2) .028(2) .032(3) .002(2) -.002(2) .012(2) C(13) .034(5) .046(6) .038(4) .012(4) .008(3) .022(3) C(14) .069(4) .045(3) .058(4) .011(3) .011(4) .035(4) C(15) .060(3) .046(3) .055(3) .020(2) -.002(2) .028(3) C(16) .043(3) .050(4) .056(3) .026(3) .013(3) .028(3) S(1A) .0483(10) .0264(6) .0238(4) .0066(7) .0024(7) .0054(4) C(3A) .052(3) .033(2) .024(2) .012(2) -.001(2) .007(2) C(4A) .031(2) .031(2) .023(2) .005(2) .002(2) .0108(15) C(5A) .046(3) .033(2) .030(2) .012(2) .007(2) .015(2) C(6A) .082(4) .050(3) .050(3) .025(3) .025(3) .035(2) C(7A) .143(6) .067(3) .026(2) .044(4) .011(3) .026(2) C(8A) .118(6) .052(3) .022(2) .033(3) .014(3) .015(2) S(3A) .0309(9) .0375(12) .0443(7) .0068(8) .0098(6) .0210(10) C(11A) .026(2) .032(2) .033(2) .002(2) -.001(2) .014(2) C(12A) .025(2) .028(2) .032(3) .002(2) -.002(2) .012(2) C(13A) .07(2) .04(2) .026(12) -.017(15) -.003(11) .019(11) C(14A) .069(4) .045(3) .058(4) .011(3) .011(4) .035(4) C(15A) .060(3) .046(3) .055(3) .020(2) -.002(2) .028(3) C(16A) .043(3) .050(4) .056(3) .026(3) .013(3) .028(3) 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 Zn(1) Cl(1) . 2.2010(10) yes Zn(1) Cl(2) . 2.2060(10) yes Zn(1) S(1) . 2.385(2) yes Zn(1) S(1A) . 2.44(2) no Zn(1) S(2) . 2.4750(10) yes S(2) C(2) . 1.794(4) yes S(2) C(4) . 1.807(3) yes S(2) C(4A) . 1.96(2) no C(1) S(1A) . 1.43(2) no C(1) S(1) . 1.836(4) yes S(1) C(3) . 1.823(4) yes C(3) C(4) . 1.537(5) no C(3) C(8) . 1.538(6) no C(4) C(5) . 1.530(5) no C(5) C(6) . 1.517(6) no C(6) C(7) . 1.513(7) no C(7) C(8) . 1.513(6) no S(1A) C(3A) . 1.84(3) no C(3A) C(4A) . 1.497(9) no C(3A) C(8A) . 1.503(10) no C(4A) C(5A) . 1.501(10) no C(5A) C(6A) . 1.502(10) no C(6A) C(7A) . 1.502(10) no C(7A) C(8A) . 1.504(10) no Zn(2) Cl(4) . 2.2000(10) yes Zn(2) Cl(3) . 2.2100(10) yes Zn(2) S(3) . 2.369(2) yes Zn(2) S(4) . 2.4140(10) yes Zn(2) S(3A) . 2.506(9) no S(4) C(10) . 1.807(4) yes S(4) C(12) . 1.810(4) yes S(4) C(12A) . 1.952(12) no C(9) S(3A) . 1.544(10) no C(9) S(3) . 1.848(5) yes S(3) C(11) . 1.834(4) yes C(11) C(12) . 1.529(6) no C(11) C(16) . 1.535(6) no C(12) C(13) . 1.527(8) no C(13) C(14) . 1.522(7) no C(14) C(15) . 1.506(9) no C(15) C(16) . 1.524(7) no S(3A) C(11A) . 1.830(12) no C(11A) C(12A) . 1.500(8) no C(11A) C(16A) . 1.511(8) no C(12A) C(13A) . 1.501(9) no C(13A) C(14A) . 1.500(9) no C(14A) C(15A) . 1.501(9) no C(15A) C(16A) . 1.508(9) no