#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009022.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_2009022 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1627 _journal_page_last 1631 _publ_section_title ; Complexation of \w-thiocaprolactam with heavy metals: terminal and bridging coordination modes in cadmium and silver compounds ; loop_ _publ_author_name 'Bern\`es, Sylvain' "Aguilar, Julio C\'esar" "Rodr\'iguez de San Miguel Guerrero, Eduardo" "Nu\~nez Gayt\'an, Mar\'ia Elena" 'De Gyves, Josefina' _chemical_formula_moiety '[Cd (C6 H11 N S)4 (N O3)2 ]' _chemical_formula_sum 'C24 H44 Cd N6 O6 S4' _chemical_formula_weight 753.29 _chemical_melting_point .393E-305 _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 15.4891(14) _cell_length_b 12.2319(9) _cell_length_c 18.2654(18) _cell_angle_alpha 90.00 _cell_angle_beta 97.694(7) _cell_angle_gamma 90.00 _cell_volume 3429.4(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.459 _diffrn_ambient_temperature 293(2) _refine_ls_wR_factor_obs .1447 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 Cd1 1.02596(3) -.18088(4) 1.21778(3) .0689(2) Uani d . 1 . . Cd S1 .87570(12) -.11358(16) 1.15685(10) .0783(5) Uani d . 1 . . S S2 1.16898(12) -.26160(18) 1.28459(11) .0898(6) Uani d . 1 . . S S3 1.08664(12) -.14018(18) 1.08965(10) .0852(6) Uani d . 1 . . S S4 1.08808(17) .01754(17) 1.25312(12) .1090(8) Uani d . 1 . . S N1 .7964(4) -.2341(6) 1.2476(3) .0902(19) Uani d . 1 . . N H1A .8480 -.2499 1.2685 .108 Uiso calc R 1 . . H C1 .7895(4) -.1655(6) 1.1934(4) .0706(17) Uani d . 1 . . C C2 .7000(4) -.1326(6) 1.1571(4) .083(2) Uani d . 1 . . C H2A .7057 -.0734 1.1228 .099 Uiso calc R 1 . . H H2B .6666 -.1056 1.1946 .099 Uiso calc R 1 . . H C3 .6508(5) -.2261(8) 1.1160(4) .101(2) Uani d . 1 . . C H3A .6062 -.1956 1.0793 .121 Uiso calc R 1 . . H H3B .6909 -.2667 1.0898 .121 Uiso calc R 1 . . H C4 .6081(5) -.3048(8) 1.1639(5) .109(3) Uani d . 1 . . C H4A .5658 -.2651 1.1882 .131 Uiso calc R 1 . . H H4B .5769 -.3597 1.1325 .131 Uiso calc R 1 . . H C5 .6704(6) -.3612(8) 1.2215(5) .114(3) Uani d . 1 . . C H5A .7104 -.4045 1.1968 .137 Uiso calc R 1 . . H H5B .6377 -.4112 1.2485 .137 Uiso calc R 1 . . H C6 .7230(5) -.2869(9) 1.2763(5) .119(3) Uani d . 1 . . C H6A .6850 -.2308 1.2916 .143 Uiso calc R 1 . . H H6B .7452 -.3291 1.3197 .143 Uiso calc R 1 . . H N11 1.0896(4) -.4470(5) 1.3107(3) .0903(18) Uani d . 1 . . N H11A 1.0464 -.4210 1.2814 .108 Uiso calc R 1 . . H C11 1.1603(5) -.3886(7) 1.3212(4) .078(2) Uani d . 1 . . C C12 1.2360(5) -.4313(8) 1.3710(4) .100(3) Uani d . 1 . . C H12A 1.2855 -.3839 1.3679 .120 Uiso calc R 1 . . H H12B 1.2506 -.5032 1.3538 .120 Uiso calc R 1 . . H C13 1.2208(5) -.4399(8) 1.4516(4) .101(3) Uani d . 1 . . C H13A 1.2768 -.4405 1.4826 .121 Uiso calc R 1 . . H H13B 1.1895 -.3755 1.4643 .121 Uiso calc R 1 . . H C14 1.1703(6) -.5403(8) 1.4686(4) .107(3) Uani d . 1 . . C H14A 1.2031 -.6045 1.4578 .128 Uiso calc R 1 . . H H14B 1.1658 -.5410 1.5210 .128 Uiso calc R 1 . . H C15 1.0809(6) -.5489(7) 1.4272(5) .108(3) Uani d . 1 . . C H15A 1.0473 -.4863 1.4395 .129 Uiso calc R 1 . . H H15B 1.0533 -.6139 1.4438 .129 Uiso calc R 1 . . H C16 1.0774(6) -.5544(6) 1.3447(5) .115(3) Uani d . 1 . . C H16A 1.1222 -.6041 1.3327 .138 Uiso calc R 1 . . H H16B 1.0214 -.5841 1.3237 .138 Uiso calc R 1 . . H N21 .9756(7) -.2802(7) 1.0246(3) .160(4) Uani d D 1 . . N H21A .9828 -.3192 1.0642 .192 Uiso calc R 1 A 1 H C21 1.0302(7) -.2007(8) 1.0183(4) .124(4) Uani d D 1 . . C C22 1.0172(11) -.1393(11) .9418(8) .072(4) Uani d PD .50 B 1 C H22A .9564 -.1217 .9265 .086 Uiso calc PR .50 B 1 H H22B 1.0515 -.0727 .9437 .086 Uiso calc PR .50 B 1 H C22' 1.0762(12) -.194(2) .9449(9) .123(8) Uani d PD .50 B 2 C H22C 1.1170 -.1333 .9480 .148 Uiso calc PR .50 B 2 H H22D 1.1074 -.2609 .9379 .148 Uiso calc PR .50 B 2 H C23 1.0505(10) -.2249(17) .8894(11) .110(9) Uani d PD .50 B 1 C H23A 1.0798 -.1888 .8524 .132 Uiso calc PR .50 B 1 H H23B 1.0914 -.2746 .9173 .132 Uiso calc PR .50 B 1 H C23' 1.0061(16) -.1771(16) .8839(11) .125(9) Uani d PD .50 B 2 C H23C 1.0280 -.1353 .8452 .150 Uiso calc PR .50 B 2 H H23D .9595 -.1356 .9013 .150 Uiso calc PR .50 B 2 H C24 .9699(8) -.2886(9) .8521(5) .134(4) Uani d D 1 . . C H24A .9832 -.3261 .8082 .160 Uiso calc R 1 C 1 H H24B .9213 -.2393 .8383 .160 Uiso calc R 1 C 1 H C25 .9480(17) -.3718(15) .9111(10) .115(10) Uani d PD .50 B 1 C H25A .9115 -.4300 .8881 .137 Uiso calc PR .50 B 1 H H25B 1.0010 -.4037 .9367 .137 Uiso calc PR .50 B 1 H C25' .9073(13) -.347(3) .8990(12) .124(12) Uani d PD .50 B 2 C H25C .8611 -.2985 .9097 .148 Uiso calc PR .50 B 2 H H25D .8818 -.4116 .8741 .148 Uiso calc PR .50 B 2 H C26 .8996(10) -.3075(17) .9656(9) .101(6) Uani d PD .50 B 1 C H26A .8722 -.2422 .9431 .122 Uiso calc PR .50 B 1 H H26B .8562 -.3522 .9850 .122 Uiso calc PR .50 B 1 H C26' .966(2) -.3763(15) .9673(10) .192(16) Uani d PD .50 B 2 C H26C 1.0228 -.3952 .9546 .230 Uiso calc PR .50 B 2 H H26D .9427 -.4400 .9896 .230 Uiso calc PR .50 B 2 H N31 1.0961(5) -.0282(7) 1.3940(4) .134(3) Uani d D 1 . . N H31A 1.0768 -.0931 1.3835 .161 Uiso calc R 1 D 1 H C31 1.1211(7) .0355(8) 1.3431(5) .121(3) Uani d D 1 . . C C32 1.1583(12) .1495(11) 1.3632(12) .098(7) Uani d PD .50 E 1 C H32A 1.1652 .1917 1.3194 .118 Uiso calc PR .50 E 1 H H32B 1.1216 .1897 1.3930 .118 Uiso calc PR .50 E 1 H C32' 1.2115(15) .095(2) 1.3692(14) .139(11) Uani d PD .50 E 2 C H32C 1.2553 .0429 1.3899 .167 Uiso calc PR .50 E 2 H H32D 1.2325 .1325 1.3282 .167 Uiso calc PR .50 E 2 H C33 1.2462(11) .122(2) 1.4074(10) .111(8) Uani d PD .50 E 1 C H33A 1.2878 .1791 1.4010 .133 Uiso calc PR .50 E 1 H H33B 1.2679 .0540 1.3891 .133 Uiso calc PR .50 E 1 H C33' 1.191(2) .1760(15) 1.4273(13) .205(17) Uani d PD .50 E 2 C H33C 1.1294 .1844 1.4290 .246 Uiso calc PR .50 E 2 H H33D 1.2182 .2468 1.4225 .246 Uiso calc PR .50 E 2 H C34 1.2369(10) .1094(12) 1.4922(8) .252(11) Uani d D 1 . . C H34A 1.2931 .1144 1.5226 .303 Uiso calc R 1 F 1 H H34B 1.1983 .1646 1.5079 .303 Uiso calc R 1 F 1 H C35 1.1968(13) -.0084(15) 1.4959(12) .113(7) Uani d PD .50 E 1 C H35A 1.2203 -.0586 1.4625 .135 Uiso calc PR .50 E 1 H H35B 1.2062 -.0378 1.5456 .135 Uiso calc PR .50 E 1 H C35' 1.1606(18) .045(2) 1.5218(11) .151(11) Uani d PD .50 E 2 C H35C 1.1787 .0219 1.5722 .182 Uiso calc PR .50 E 2 H H35D 1.1104 .0929 1.5214 .182 Uiso calc PR .50 E 2 H C36 1.1021(12) .0160(16) 1.4713(9) .108(8) Uani d PD .50 E 1 C H36A 1.0642 -.0228 1.5006 .129 Uiso calc PR .50 E 1 H H36B 1.0898 .0937 1.4719 .129 Uiso calc PR .50 E 1 H C36' 1.138(3) -.0493(16) 1.4746(8) .170(14) Uani d PD .50 E 2 C H36C 1.0979 -.0943 1.4982 .204 Uiso calc PR .50 E 2 H H36D 1.1903 -.0919 1.4730 .204 Uiso calc PR .50 E 2 H N41 .9128(5) -.4310(5) 1.1704(4) .0841(17) Uani d . 1 . . N O41 .9811(4) -.3737(4) 1.1769(3) .0948(15) Uani d . 1 . . O O42 .8632(5) -.4272(7) 1.1151(4) .148(3) Uani d . 1 . . O O43 .8999(5) -.4866(7) 1.2218(4) .163(3) Uani d . 1 . . O N51 .9642(4) -.2618(6) 1.3894(4) .0846(17) Uani d . 1 . . N O51 .9652(3) -.1890(5) 1.3398(3) .0983(16) Uani d . 1 . . O O52 1.0107(5) -.2498(6) 1.4473(3) .136(2) Uani d . 1 . . O O53 .9163(4) -.3400(6) 1.3765(4) .140(3) Uani d . 1 . . O 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 Cd1 .0749(3) .0656(3) .0674(3) -.0038(3) .0142(2) .0051(3) S1 .0792(12) .0826(12) .0738(11) -.0034(10) .0125(9) .0161(10) S2 .0722(12) .0993(15) .0967(13) -.0034(11) .0065(10) .0190(12) S3 .0857(13) .0990(14) .0743(11) -.0201(11) .0233(9) .0069(10) S4 .163(2) .0739(13) .0937(14) -.0367(14) .0301(14) -.0030(11) N1 .068(4) .132(5) .073(4) -.004(4) .016(3) .025(4) C1 .070(4) .077(5) .068(4) .000(4) .019(3) -.010(4) C2 .076(5) .091(5) .083(5) .014(4) .015(4) .010(4) C3 .089(5) .130(7) .083(5) -.006(5) .007(4) .005(5) C4 .083(5) .128(8) .115(7) -.024(5) .012(5) -.003(6) C5 .095(6) .125(7) .129(7) -.011(6) .039(6) .028(6) C6 .074(5) .195(10) .093(6) -.013(6) .023(4) .059(7) N11 .095(5) .076(4) .091(4) .001(4) -.017(3) .011(3) C11 .082(5) .090(5) .065(4) .028(5) .021(4) .005(4) C12 .071(5) .134(7) .093(5) .024(5) .004(4) .015(5) C13 .106(6) .129(7) .062(4) .004(6) -.009(4) .010(5) C14 .134(7) .115(7) .069(5) .002(6) .006(5) .011(5) C15 .119(7) .087(6) .116(7) .004(5) .012(6) .028(5) C16 .150(8) .066(5) .118(7) -.013(5) -.024(6) .023(5) N21 .258(11) .165(8) .059(4) -.135(8) .024(5) -.001(5) C21 .184(10) .130(8) .059(4) -.067(7) .018(5) .002(5) C22 .078(10) .067(9) .071(10) .006(8) .012(9) .037(8) C22' .15(2) .14(2) .070(11) -.043(16) -.012(13) .043(13) C23 .091(15) .17(2) .074(13) .055(15) .034(12) .050(15) C23' .13(2) .17(2) .077(14) -.039(17) .003(14) .040(16) C24 .196(12) .136(9) .074(6) -.019(8) .038(7) -.004(6) C25 .19(3) .087(15) .054(12) -.033(17) -.026(15) -.018(12) C25' .133(19) .15(2) .072(14) -.034(16) -.039(13) .067(15) C26 .113(14) .106(16) .084(13) -.025(11) .009(10) .013(12) C26' .35(5) .13(2) .081(15) -.12(3) -.03(2) .016(15) N31 .189(8) .147(7) .071(4) -.090(6) .035(5) -.024(5) C31 .157(8) .106(7) .104(6) -.064(6) .032(6) -.029(6) C32 .137(17) .026(8) .122(15) .008(9) -.016(12) .010(8) C32' .22(4) .099(19) .104(19) -.06(2) .05(2) -.004(16) C33 .090(13) .086(17) .15(2) -.039(12) -.016(14) .020(16) C33' .19(3) .070(15) .36(5) -.048(17) .04(3) -.07(2) C34 .283(19) .203(15) .222(16) -.156(14) -.146(14) .112(13) C35 .18(2) .093(15) .053(12) -.011(15) -.039(13) .011(11) C35' .21(3) .17(3) .067(13) -.03(2) -.011(14) -.051(14) C36 .114(15) .084(14) .130(19) -.012(12) .034(13) .044(14) C36' .35(4) .091(16) .048(10) -.09(2) -.037(16) -.006(10) N41 .107(5) .072(4) .075(4) -.005(4) .019(4) .004(4) O41 .108(4) .074(3) .097(4) -.020(3) -.005(3) .011(3) O42 .134(5) .212(8) .093(4) -.052(5) -.006(4) -.007(5) O43 .155(6) .173(7) .165(6) -.022(5) .036(5) .084(6) N51 .075(4) .105(5) .075(4) -.002(4) .013(3) .018(4) O51 .094(4) .130(5) .071(3) -.013(3) .016(3) .029(3) O52 .177(6) .140(6) .079(4) -.021(5) -.030(4) .023(4) O53 .120(5) .116(5) .174(6) -.033(4) -.023(5) .034(5) 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 Cd1 O51 . 2.535(5) y Cd1 O41 . 2.543(5) y Cd1 S1 . 2.5768(19) y Cd1 S2 . 2.578(2) y Cd1 S4 . 2.658(2) y Cd1 S3 . 2.6828(18) y S1 C1 . 1.695(7) y S2 C11 . 1.703(8) y S3 C21 . 1.645(9) y S4 C31 . 1.669(9) y N1 C1 . 1.291(8) n N1 C6 . 1.463(9) n C1 C2 . 1.508(9) n C2 C3 . 1.516(10) n C3 C4 . 1.512(11) n C4 C5 . 1.497(11) n C5 C6 . 1.508(12) n N11 C11 . 1.300(9) n N11 C16 . 1.476(9) n C11 C12 . 1.479(9) n C12 C13 . 1.526(9) n C13 C14 . 1.511(11) n C14 C15 . 1.489(11) n C15 C16 . 1.501(11) n N21 C21 . 1.304(10) n N21 C26 . 1.523(14) n N21 C26' . 1.567(17) n C21 C22 . 1.576(13) n C21 C22' . 1.602(16) n C22 C23 . 1.552(16) n C22' C23' . 1.461(17) n C23 C24 . 1.550(16) n C23' C24 . 1.557(16) n C24 C25' . 1.550(17) n C24 C25 . 1.553(16) n C25 C26 . 1.539(17) n C25' C26' . 1.485(17) n N31 C31 . 1.311(10) n N31 C36 . 1.503(16) n N31 C36' . 1.549(15) n C31 C32 . 1.535(14) n C31 C32' . 1.594(17) n C32 C33 . 1.525(17) n C32' C33' . 1.514(18) n C33 C34 . 1.583(17) n C33' C34 . 1.531(18) n C34 C35' . 1.571(17) n C34 C35 . 1.573(16) n C35 C36 . 1.506(17) n C35' C36' . 1.459(16) n N41 O42 . 1.185(8) y N41 O43 . 1.199(8) y N41 O41 . 1.261(7) y N51 O52 . 1.207(7) y N51 O53 . 1.214(8) y N51 O51 . 1.271(7) y