#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009023.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_2009023 _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 '[Ag4 (C6 H11 N S)8 ] (N O3)4' _chemical_formula_sum 'C48 H88 Ag4 N12 O12 S8' _chemical_formula_weight 1713.26 _chemical_melting_point .413E-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 14.3913(14) _cell_length_b 11.0072(11) _cell_length_c 22.163(2) _cell_angle_alpha 90.00 _cell_angle_beta 100.898(7) _cell_angle_gamma 90.00 _cell_volume 3447.5(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.650 _diffrn_ambient_temperature 293(2) _refine_ls_wR_factor_obs .1084 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 Ag1 .73479(4) .62776(5) .08979(3) .0555(2) Uani d . 1 . . Ag Ag2 .44522(4) .45208(6) .05332(3) .0602(2) Uani d . 1 . . Ag S1 .89561(12) .59116(18) .15109(8) .0538(5) Uani d . 1 . . S S2 .56924(14) .29770(18) .04928(8) .0548(5) Uani d . 1 . . S S3 .56789(11) .62081(17) .10483(8) .0456(4) Uani d . 1 . . S S4 .72651(12) .51963(17) -.02032(8) .0479(4) Uani d . 1 . . S N1 .9378(4) .8142(6) .1233(3) .0525(15) Uani d . 1 . . N H1A .8779 .8203 .1100 .063 Uiso calc R 1 . . H C1 .9671(5) .7110(7) .1482(3) .0452(17) Uani d . 1 . . C C2 1.0712(5) .6987(8) .1749(4) .071(2) Uani d . 1 . . C H2A 1.0818 .6218 .1964 .085 Uiso calc R 1 . . H H2B 1.0896 .7630 .2047 .085 Uiso calc R 1 . . H C3 1.1343(5) .7048(9) .1262(5) .088(3) Uani d . 1 . . C H3A 1.1947 .6673 .1429 .105 Uiso calc R 1 . . H H3B 1.1049 .6574 .0908 .105 Uiso calc R 1 . . H C4 1.1520(6) .8319(9) .1051(5) .092(3) Uani d . 1 . . C H4A 1.1833 .8781 .1404 .110 Uiso calc R 1 . . H H4B 1.1952 .8268 .0765 .110 Uiso calc R 1 . . H C5 1.0652(5) .9009(8) .0746(4) .072(2) Uani d . 1 . . C H5A 1.0849 .9787 .0607 .086 Uiso calc R 1 . . H H5B 1.0346 .8560 .0387 .086 Uiso calc R 1 . . H C6 .9951(6) .9227(7) .1149(4) .067(2) Uani d . 1 . . C H6A 1.0284 .9496 .1549 .080 Uiso calc R 1 . . H H6B .9529 .9876 .0974 .080 Uiso calc R 1 . . H N11 .6321(4) .3574(6) .1648(2) .0585(17) Uani d . 1 . . N H11A .5733 .3689 .1658 .070 Uiso calc R 1 . . H C11 .6519(5) .3130(7) .1141(3) .0567(19) Uani d . 1 . . C C12 .7529(6) .2736(9) .1124(4) .077(3) Uani d . 1 . . C H12A .7547 .2406 .0721 .093 Uiso calc R 1 . . H H12B .7935 .3447 .1181 .093 Uiso calc R 1 . . H C13 .7924(6) .1805(9) .1601(4) .087(3) Uani d . 1 . . C H13A .8442 .1383 .1469 .105 Uiso calc R 1 . . H H13B .7436 .1212 .1630 .105 Uiso calc R 1 . . H C14 .8281(6) .2357(10) .2239(4) .091(3) Uani d . 1 . . C H14A .8609 .1732 .2506 .110 Uiso calc R 1 . . H H14B .8735 .2991 .2203 .110 Uiso calc R 1 . . H C15 .7502(6) .2891(10) .2539(4) .092(3) Uani d . 1 . . C H15A .7048 .2257 .2576 .110 Uiso calc R 1 . . H H15B .7779 .3159 .2951 .110 Uiso calc R 1 . . H C16 .7009(6) .3896(9) .2207(3) .078(3) Uani d . 1 . . C H16A .7473 .4446 .2093 .093 Uiso calc R 1 . . H H16B .6677 .4334 .2482 .093 Uiso calc R 1 . . H N21 .5582(4) .8581(5) .0954(3) .0545(15) Uani d . 1 . . N H21A .6158 .8513 .0904 .065 Uiso calc R 1 . . H C21 .5142(4) .7589(6) .1031(3) .0417(16) Uani d . 1 . . C C22 .4150(4) .7652(7) .1147(3) .0480(17) Uani d . 1 . . C H22A .3902 .6835 .1158 .058 Uiso calc R 1 . . H H22B .3756 .8079 .0809 .058 Uiso calc R 1 . . H C23 .4091(5) .8299(7) .1749(3) .060(2) Uani d . 1 . . C H23A .3523 .8031 .1886 .071 Uiso calc R 1 . . H H23B .4629 .8055 .2059 .071 Uiso calc R 1 . . H C24 .4076(6) .9665(8) .1707(4) .079(3) Uani d . 1 . . C H24A .3978 .9995 .2096 .095 Uiso calc R 1 . . H H24B .3544 .9910 .1394 .095 Uiso calc R 1 . . H C25 .4987(6) 1.0214(8) .1554(4) .082(3) Uani d . 1 . . C H25A .4937 1.1093 .1557 .099 Uiso calc R 1 . . H H25B .5517 .9985 .1873 .099 Uiso calc R 1 . . H C26 .5191(6) .9821(7) .0942(4) .071(2) Uani d . 1 . . C H26A .4610 .9857 .0637 .085 Uiso calc R 1 . . H H26B .5637 1.0385 .0817 .085 Uiso calc R 1 . . H N31 .7446(4) .6766(6) -.1070(3) .0587(16) Uani d . 1 . . N H31A .6881 .6532 -.1225 .070 Uiso calc R 1 . . H C31 .7840(4) .6261(6) -.0559(3) .0452(16) Uani d . 1 . . C C32 .8840(5) .6607(7) -.0274(3) .060(2) Uani d . 1 . . C H32A .9011 .6197 .0119 .072 Uiso calc R 1 . . H H32B .8860 .7475 -.0194 .072 Uiso calc R 1 . . H C33 .9571(6) .6303(8) -.0661(4) .078(3) Uani d . 1 . . C H33A 1.0188 .6270 -.0395 .094 Uiso calc R 1 . . H H33B .9434 .5500 -.0836 .094 Uiso calc R 1 . . H C34 .9618(7) .7185(9) -.1177(5) .090(3) Uani d . 1 . . C H34A 1.0133 .6945 -.1377 .108 Uiso calc R 1 . . H H34B .9765 .7985 -.1002 .108 Uiso calc R 1 . . H C35 .8722(7) .7270(9) -.1659(4) .094(3) Uani d . 1 . . C H35A .8586 .6476 -.1844 .113 Uiso calc R 1 . . H H35B .8832 .7823 -.1979 .113 Uiso calc R 1 . . H C36 .7862(6) .7702(9) -.1416(4) .082(3) Uani d . 1 . . C H36A .8041 .8397 -.1150 .098 Uiso calc R 1 . . H H36B .7384 .7969 -.1759 .098 Uiso calc R 1 . . H N41 .7412(5) .9198(8) .0230(4) .075(2) Uani d . 1 . . N O41 .6725(14) .886(2) -.0186(7) .132(7) Uani d P .50 . . O O41' .6835(13) 1.001(2) .0076(8) .136(7) Uani d P .50 . . O O42 .8069(6) .9483(9) .0031(4) .154(4) Uani d . 1 . . O O43 .7458(3) .8689(5) .0738(3) .0701(15) Uani d . 1 . . O N51 .4208(6) .4717(9) .2131(3) .079(2) Uani d . 1 . . N O51 .3400(6) .4997(9) .2168(4) .138(3) Uani d . 1 . . O O52 .4874(5) .5249(7) .2435(3) .108(2) Uani d . 1 . . O O53 .4351(4) .3868(6) .1777(2) .0686(15) 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 Ag1 .0410(3) .0554(4) .0735(4) -.0036(3) .0195(3) .0030(3) Ag2 .0382(3) .0794(5) .0625(4) -.0033(3) .0086(2) .0062(3) S1 .0441(10) .0539(12) .0648(11) -.0020(9) .0139(9) .0110(9) S2 .0601(11) .0520(11) .0485(10) .0044(10) .0004(9) -.0063(9) S3 .0315(8) .0444(10) .0612(10) -.0034(9) .0100(7) -.0021(9) S4 .0391(9) .0534(11) .0519(10) -.0076(9) .0108(7) .0028(9) N1 .036(3) .056(4) .067(4) -.002(3) .013(3) .003(3) C1 .042(4) .055(5) .039(4) -.006(4) .009(3) .000(3) C2 .052(5) .066(6) .084(5) -.006(5) -.014(4) .007(5) C3 .032(4) .084(7) .149(8) .003(5) .023(5) .016(6) C4 .055(5) .082(7) .142(8) -.011(5) .028(5) .016(6) C5 .055(5) .068(6) .092(6) -.019(5) .012(4) .003(5) C6 .059(5) .051(5) .090(6) -.016(4) .013(4) -.002(4) N11 .049(3) .078(5) .046(3) .014(4) .002(3) .005(3) C11 .065(5) .051(5) .053(4) .011(4) .008(4) .006(4) C12 .064(5) .092(7) .080(5) .017(5) .023(4) .001(5) C13 .069(6) .076(6) .119(8) .031(5) .023(6) .021(6) C14 .063(6) .103(8) .099(7) .013(6) -.009(5) .028(6) C15 .075(6) .122(9) .069(5) -.006(7) -.013(5) .024(6) C16 .071(5) .104(7) .053(5) .012(6) -.001(4) .000(5) N21 .039(3) .054(4) .074(4) .005(3) .020(3) .006(3) C21 .036(3) .056(5) .032(3) -.005(4) .004(3) -.001(3) C22 .033(3) .054(4) .058(4) .001(3) .012(3) -.007(4) C23 .041(4) .089(6) .052(4) -.001(4) .019(3) -.003(4) C24 .083(6) .070(6) .088(6) .018(5) .027(5) -.026(5) C25 .085(6) .047(5) .114(7) .002(5) .019(6) -.019(5) C26 .071(5) .045(5) .101(6) .012(4) .031(5) .011(5) N31 .054(4) .072(4) .051(4) -.018(3) .011(3) .007(3) C31 .043(4) .049(4) .045(4) -.010(4) .012(3) -.009(4) C32 .043(4) .072(6) .070(5) -.017(4) .022(3) -.006(4) C33 .061(5) .077(6) .109(7) -.007(5) .049(5) -.002(6) C34 .085(7) .075(6) .129(8) -.013(6) .067(7) -.006(6) C35 .136(9) .089(7) .076(6) -.012(7) .068(7) .007(5) C36 .092(7) .089(7) .066(5) -.012(6) .019(5) .031(5) N41 .059(4) .084(6) .090(6) .017(5) .037(4) .035(5) O41 .109(13) .19(2) .084(10) -.016(15) -.016(9) .006(12) O41' .106(12) .20(2) .110(13) .073(16) .036(10) .079(14) O42 .136(7) .185(10) .159(7) -.002(7) .076(6) .073(7) O43 .051(3) .078(4) .086(4) -.001(3) .026(3) .029(3) N51 .074(5) .119(7) .044(4) -.022(6) .009(4) .006(4) O51 .086(5) .181(9) .153(7) -.002(6) .039(5) -.065(6) O52 .108(5) .138(7) .075(4) -.042(5) .010(4) -.008(4) O53 .066(3) .083(4) .057(3) -.005(3) .012(3) .001(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 Ag1 S1 . 2.4850(19) y Ag1 S3 . 2.4878(17) y Ag1 S4 . 2.6976(18) y Ag2 S4 3_665 2.4608(17) y Ag2 S2 . 2.478(2) y Ag2 S3 . 2.6660(18) y Ag2 Ag2 3_665 3.2548(11) y S1 C1 . 1.682(7) y S2 C11 . 1.691(7) y S3 C21 . 1.702(7) y S4 C31 . 1.710(7) y S4 Ag2 3_665 2.4608(17) n N1 C1 . 1.298(9) n N1 C6 . 1.483(9) n C1 C2 . 1.509(9) n C2 C3 . 1.536(11) n C3 C4 . 1.512(12) n C4 C5 . 1.508(11) n C5 C6 . 1.488(10) n N11 C11 . 1.306(8) n N11 C16 . 1.475(9) n C11 C12 . 1.524(10) n C12 C13 . 1.503(11) n C13 C14 . 1.536(12) n C14 C15 . 1.525(12) n C15 C16 . 1.439(12) n N21 C21 . 1.290(8) n N21 C26 . 1.475(9) n C21 C22 . 1.500(8) n C22 C23 . 1.530(9) n C23 C24 . 1.506(11) n C24 C25 . 1.539(11) n C25 C26 . 1.505(11) n N31 C31 . 1.293(8) n N31 C36 . 1.477(9) n C31 C32 . 1.507(9) n C32 C33 . 1.516(9) n C33 C34 . 1.511(11) n C34 C35 . 1.513(13) n C35 C36 . 1.516(12) n N41 O42 . 1.159(9) n N41 O41' . 1.220(16) n N41 O43 . 1.248(8) n N41 O41 . 1.272(16) n O41 O41' . 1.38(2) n N51 O52 . 1.213(8) n N51 O51 . 1.221(9) n N51 O53 . 1.261(9) n