#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012285.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_2012285 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1162 _journal_page_last 1165 _publ_section_title ; The complexes of Ag^I^ with cationic ligands: bis[(2-pyridylmethyl)ammonio]silver(I) salts ; loop_ _publ_author_name 'Sailaja, Sunkari' 'Swarnabala, G.' 'Rajasekharan, M. V.' _chemical_formula_moiety '2C12 H18 Ag N4 3+ , 6Cl O4 - , 2H2 O' _chemical_formula_sum 'C24 H40 Ag2 Cl6 N8 O26' _chemical_formula_iupac '[Ag (C6 H9 N2)2]2 (Cl O4)6 , 2H2 O' _chemical_formula_weight 1285.08 _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 11.3358(7) _cell_length_b 14.5436(10) _cell_length_c 14.6015(17) _cell_angle_alpha 77.700(8) _cell_angle_beta 89.519(6) _cell_angle_gamma 74.421(6) _cell_volume 2262.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.886 _diffrn_ambient_temperature 293(2) 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 .0000 .5000 .5000 .0853(4) Uani d S 1 . . Ag N1 -.1868(5) .5931(4) .4932(3) .0513(14) Uani d . 1 . . N N2 -.5952(5) .7920(4) .3451(4) .0539(14) Uani d . 1 . . N HN21 -.6695 .8304 .3356 .08(3) Uiso calc R 1 . . H HN22 -.5943 .7353 .3340 .14(4) Uiso calc R 1 . . H HN23 -.5468 .8177 .3078 .07(2) Uiso calc R 1 . . H C1 -.2098(6) .6888(5) .4779(5) .0535(17) Uani d . 1 . . C H1 -.1442 .7158 .4773 .064 Uiso calc R 1 . . H C2 -.3247(6) .7497(5) .4629(5) .0523(16) Uani d . 1 . . C H2 -.3359 .8169 .4518 .063 Uiso calc R 1 . . H C3 -.4253(5) .7137(4) .4639(4) .0409(14) Uani d . 1 . . C C4 -.4002(6) .6134(5) .4860(5) .0535(17) Uani d . 1 . . C H4 -.4651 .5851 .4917 .064 Uiso calc R 1 . . H C5 -.2846(7) .5551(5) .4995(5) .0544(17) Uani d . 1 . . C H5 -.2714 .4876 .5134 .065 Uiso calc R 1 . . H C6 -.5534(6) .7794(6) .4425(5) .067(2) Uani d . 1 . . C H61 -.6086 .7519 .4839 .101 Uiso calc R 1 . . H H62 -.5563 .8429 .4549 .101 Uiso calc R 1 . . H Ag2 .38167(6) .33395(5) .28575(5) .0844(3) Uani d . 1 . . Ag N3 .1989(5) .4269(5) .2766(4) .0572(15) Uani d . 1 . . N N4 -.2177(5) .6323(4) .1630(4) .0505(13) Uani d . 1 . . N HN41 -.2920 .6706 .1587 .06(2) Uiso calc R 1 . . H HN42 -.2191 .5774 .1490 .12(4) Uiso calc R 1 . . H HN43 -.1725 .6604 .1243 .06(2) Uiso calc R 1 . . H N5 .5591(5) .2322(4) .3040(4) .0582(15) Uani d . 1 . . N N6 .9544(5) -.0253(4) .2973(4) .0522(14) Uani d . 1 . . N HN61 1.0266 -.0656 .3137 .15(5) Uiso calc R 1 . . H HN62 .9588 .0173 .2465 .06(2) Uiso calc R 1 . . H HN63 .9034 -.0577 .2869 .044(19) Uiso calc R 1 . . H C7 .1759(6) .5237(5) .2594(5) .0599(18) Uani d . 1 . . C H7 .2419 .5506 .2501 .072 Uiso calc R 1 . . H C8 .0618(6) .5853(5) .2549(5) .0487(15) Uani d . 1 . . C H8 .0505 .6526 .2428 .058 Uiso calc R 1 . . H C9 -.0380(5) .5469(4) .2685(4) .0400(13) Uani d . 1 . . C C10 -.0150(6) .4466(5) .2891(5) .0552(17) Uani d . 1 . . C H10 -.0794 .4180 .3013 .066 Uiso calc R 1 . . H C11 .1018(7) .3896(5) .2913(5) .065(2) Uani d . 1 . . C H11 .1155 .3220 .3035 .077 Uiso calc R 1 . . H C12 -.1657(5) .6129(5) .2604(4) .0512(16) Uani d . 1 . . C H121 -.2164 .5823 .3038 .077 Uiso calc R 1 . . H H122 -.1647 .6740 .2765 .077 Uiso calc R 1 . . H C13 .5707(6) .1377(6) .3386(6) .067(2) Uani d . 1 . . C H13 .5001 .1167 .3472 .081 Uiso calc R 1 . . H C14 .6818(7) .0703(5) .3619(5) .0613(19) Uani d . 1 . . C H14 .6850 .0053 .3870 .074 Uiso calc R 1 . . H C15 .7883(5) .0972(5) .3490(4) .0438(14) Uani d . 1 . . C C16 .7738(6) .1949(5) .3101(6) .064(2) Uani d . 1 . . C H16 .8431 .2171 .2974 .077 Uiso calc R 1 . . H C17 .6616(7) .2595(5) .2898(6) .072(2) Uani d . 1 . . C H17 .6562 .3251 .2652 .087 Uiso calc R 1 . . H C18 .9100(6) .0267(6) .3747(5) .0619(19) Uani d . 1 . . C H181 .9052 -.0209 .4313 .093 Uiso calc R 1 . . H H182 .9683 .0610 .3877 .093 Uiso calc R 1 . . H Ag3 .5000 .5000 .0000 .0757(3) Uani d S 1 . . Ag N7 .5531(5) .6334(4) -.0334(4) .0532(14) Uani d . 1 . . N N8 .7872(7) .8923(5) -.1006(6) .085(2) Uani d . 1 . . N HN81 .7997 .9500 -.1110 .14(4) Uiso calc R 1 . . H HN82 .8109 .8654 -.1479 .10(4) Uiso calc R 1 . . H HN83 .8289 .8560 -.0498 .10(3) Uiso calc R 1 . . H C19 .6617(7) .6359(5) -.0657(4) .0552(17) Uani d . 1 . . C H19 .7146 .5781 -.0754 .066 Uiso calc R 1 . . H C20 .7009(6) .7200(5) -.0859(4) .0494(16) Uani d . 1 . . C H20 .7778 .7185 -.1092 .059 Uiso calc R 1 . . H C21 .6243(6) .8057(4) -.0709(4) .0443(14) Uani d . 1 . . C C22 .5100(7) .8036(5) -.0383(5) .0611(18) Uani d . 1 . . C H22 .4547 .8605 -.0289 .073 Uiso calc R 1 . . H C23 .4787(7) .7166(5) -.0199(5) .0621(19) Uani d . 1 . . C H23 .4021 .7159 .0031 .075 Uiso calc R 1 . . H C24 .6569(7) .9014(5) -.0892(5) .065(2) Uani d . 1 . . C H241 .6113 .9435 -.1455 .098 Uiso calc R 1 . . H H242 .6312 .9330 -.0374 .098 Uiso calc R 1 . . H Cl1 .11807(16) .74027(13) .44975(15) .0648(5) Uani d . 1 . . Cl O1A .1423(7) .8316(6) .4499(7) .066(2) Uiso d P .660(10) . . O O1B .1549(17) .8186(14) .4023(15) .085(6) Uiso d P .340(10) . . O O2A .0151(8) .7624(6) .3788(6) .072(3) Uiso d P .660(10) . . O O2B .069(2) .6773(17) .4190(15) .111(8) Uiso d P .340(10) . . O O3A .2209(9) .6831(7) .4053(7) .094(3) Uiso d P .660(10) . . O O3B .234(2) .6772(16) .5149(16) .116(8) Uiso d P .340(10) . . O O4A .0955(9) .6849(8) .5284(7) .098(4) Uiso d P .660(10) . . O O4B .035(2) .7767(18) .5284(16) .120(8) Uiso d P .340(10) . . O Cl2 -.48567(16) .55174(14) .26079(13) .0602(5) Uani d . 1 . . Cl O5A -.5775(7) .5832(7) .3268(5) .057(3) Uiso d P .70(2) . . O O5B -.544(3) .526(3) .338(2) .118(10) Uiso d P .30(2) . . O O6A -.4644(9) .6384(7) .2055(9) .079(3) Uiso d P .70(2) . . O O6B -.4642(15) .6479(12) .2401(15) .049(5) Uiso d P .30(2) . . O O7A -.5288(9) .4995(8) .2023(6) .067(3) Uiso d P .70(2) . . O O7B -.5575(19) .5392(19) .1814(15) .065(6) Uiso d P .30(2) . . O O8A -.3802(9) .4848(7) .3188(9) .082(3) Uiso d P .70(2) . . O O8B -.3573(17) .4942(13) .2721(17) .067(6) Uiso d P .30(2) . . O Cl3 .24140(18) .08189(13) .35830(14) .0624(5) Uani d . 1 . . Cl O9A .2700(7) .1593(6) .2968(6) .070(3) Uiso d P .646(9) . . O O9B .1389(15) .1261(12) .2779(11) .078(5) Uiso d P .354(9) . . O O10A .1606(10) .1171(7) .4278(7) .096(3) Uiso d P .646(9) . . O O10B .341(2) .0149(16) .3227(16) .119(8) Uiso d P .354(9) . . O O11A .2130(12) .0141(9) .3247(10) .122(4) Uiso d P .646(9) . . O O11B .274(2) .1311(18) .4056(17) .126(8) Uiso d P .354(9) . . O O12A .3546(13) .0339(11) .4199(10) .139(5) Uiso d P .646(9) . . O O12B .207(2) -.0032(16) .4044(16) .112(7) Uiso d P .354(9) . . O Cl4 .16913(16) .85940(12) .13061(12) .0545(4) Uani d . 1 . . Cl O13A .1958(10) .9045(6) .2057(7) .055(3) Uiso d P .65(3) . . O O13B .236(3) .8980(17) .1824(19) .098(8) Uiso d P .35(3) . . O O14A .0371(10) .8758(10) .1312(10) .078(3) Uiso d P .65(3) . . O O14B .0533(18) .8461(18) .1625(17) .075(6) Uiso d P .35(3) . . O O15A .1989(13) .9086(9) .0439(7) .081(4) Uiso d P .65(3) . . O O15B .144(2) .9420(17) .0438(13) .081(7) Uiso d P .35(3) . . O O16A .2415(12) .7583(9) .1533(12) .099(4) Uiso d P .65(3) . . O O16B .210(2) .7689(15) .107(2) .091(8) Uiso d P .35(3) . . O Cl5 .33778(17) .10203(12) -.20008(13) .0598(5) Uani d . 1 . . Cl O17A .2343(11) .1343(8) -.2700(10) .074(4) Uiso d P .57(2) . . O O17B .2172(14) .1398(11) -.2371(13) .069(5) Uiso d P .43(2) . . O O18A .4351(17) .0537(15) -.2508(13) .119(7) Uiso d P .57(2) . . O O18B .4369(17) .0883(16) -.2595(13) .085(6) Uiso d P .43(2) . . O O19A .3304(12) .0112(11) -.1447(10) .104(5) Uiso d P .57(2) . . O O19B .3476(18) .0452(16) -.1109(16) .116(7) Uiso d P .43(2) . . O O20A .3497(12) .1681(9) -.1455(10) .098(5) Uiso d P .57(2) . . O O20B .3881(15) .1868(11) -.2026(13) .091(6) Uiso d P .43(2) . . O Cl6 .1358(3) .61935(17) -.07344(17) .0965(8) Uani d . 1 . . Cl O21A .0198(16) .6839(12) -.1196(12) .116(6) Uiso d P .572(15) . . O O21B .060(3) .547(2) -.0540(18) .174(11) Uiso d P .428(15) . . O O22A .2212(12) .5595(9) -.1234(8) .087(4) Uiso d P .572(15) . . O O22B .163(3) .5299(16) -.0944(16) .131(8) Uiso d P .428(15) . . O O23A .1120(15) .6023(11) .0224(11) .125(6) Uiso d P .572(15) . . O O23B .183(2) .6254(16) .0114(16) .136(8) Uiso d P .428(15) . . O O24A .2194(16) .6876(13) -.0824(12) .159(7) Uiso d P .572(15) . . O O24B .0593(19) .6965(14) -.1439(14) .097(6) Uiso d P .428(15) . . O OW1 .9206(5) .7545(5) .0596(4) .0734(15) Uani d D 1 . . O HW11 .996(6) .735(6) .034(6) .110 Uiso d D 1 . . H HW12 .922(8) .803(6) .094(6) .110 Uiso d D 1 . . H OW2 .9463(5) .1054(4) .1235(4) .0751(15) Uani d D 1 . . O HW21 .883(7) .077(6) .124(7) .113 Uiso d D 1 . . H HW22 .918(8) .169(4) .119(7) .113 Uiso d D 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 Ag1 .0490(5) .1119(8) .0594(5) .0345(5) -.0098(4) -.0142(5) N1 .042(3) .055(4) .042(3) .006(3) -.005(2) -.004(3) N2 .033(3) .055(4) .064(4) -.004(3) -.009(3) -.001(3) C1 .033(3) .062(5) .063(4) -.019(3) -.006(3) .001(3) C2 .051(4) .040(3) .066(4) -.017(3) -.001(3) -.005(3) C3 .033(3) .045(4) .043(3) -.009(3) .001(3) -.009(3) C4 .048(4) .052(4) .070(5) -.027(3) .001(3) -.016(3) C5 .062(5) .037(3) .057(4) -.006(3) -.004(3) -.003(3) C6 .041(4) .077(5) .073(5) .006(4) -.008(3) -.022(4) Ag2 .0542(4) .1013(5) .0712(4) .0328(3) -.0094(3) -.0303(4) N3 .045(3) .069(4) .050(3) .003(3) -.007(3) -.019(3) N4 .037(3) .056(4) .052(3) -.007(3) -.007(3) -.004(3) N5 .038(3) .063(4) .065(4) .006(3) .001(3) -.021(3) N6 .040(3) .043(3) .064(4) .001(3) .011(3) -.006(3) C7 .041(4) .062(5) .072(5) -.008(3) -.003(3) -.012(4) C8 .044(4) .037(3) .064(4) -.010(3) -.008(3) -.010(3) C9 .035(3) .045(3) .039(3) -.008(3) -.003(2) -.012(3) C10 .049(4) .050(4) .065(4) -.016(3) -.011(3) -.005(3) C11 .074(5) .049(4) .067(5) -.003(4) -.021(4) -.022(4) C12 .035(3) .068(4) .044(4) -.008(3) .001(3) -.007(3) C13 .036(4) .074(5) .097(6) -.021(4) .003(4) -.022(5) C14 .057(5) .046(4) .080(5) -.015(3) .002(4) -.010(4) C15 .037(3) .052(4) .041(3) -.003(3) .000(3) -.017(3) C16 .043(4) .057(5) .099(6) -.019(3) .017(4) -.026(4) C17 .064(5) .044(4) .096(6) .003(4) .015(4) -.011(4) C18 .045(4) .075(5) .055(4) .005(3) -.002(3) -.017(4) Ag3 .1165(8) .0621(5) .0694(6) -.0586(5) .0158(5) -.0159(4) N7 .069(4) .057(4) .047(3) -.034(3) .010(3) -.017(3) N8 .103(6) .066(4) .091(6) -.055(4) -.017(5) .014(5) C19 .078(5) .049(4) .047(4) -.025(4) .004(4) -.017(3) C20 .056(4) .052(4) .046(4) -.026(3) .006(3) -.009(3) C21 .051(4) .042(4) .038(3) -.014(3) -.003(3) -.005(3) C22 .061(5) .051(4) .072(5) -.014(3) .005(4) -.015(4) C23 .050(4) .066(5) .078(5) -.027(4) .013(4) -.020(4) C24 .079(5) .055(4) .068(5) -.031(4) .006(4) -.007(4) Cl1 .0496(10) .0449(9) .0963(14) -.0165(8) .0110(10) -.0030(9) Cl2 .0482(10) .0652(11) .0717(12) -.0223(8) .0042(9) -.0159(9) Cl3 .0673(12) .0554(10) .0731(12) -.0305(9) .0173(10) -.0154(9) Cl4 .0602(11) .0492(9) .0587(10) -.0185(8) .0029(8) -.0171(8) Cl5 .0692(12) .0404(9) .0630(11) -.0066(8) -.0030(9) -.0074(8) Cl6 .135(2) .0684(14) .0808(16) -.0074(15) -.0044(15) -.0307(12) OW1 .071(4) .093(4) .063(3) -.036(3) .007(3) -.013(3) OW2 .101(4) .050(3) .068(3) -.018(3) -.007(3) -.003(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 N1 2_566 2.175(5) yes Ag1 N1 . 2.175(5) yes N1 C1 . 1.314(8) ? N1 C5 . 1.360(9) ? N2 C6 . 1.461(9) ? N2 HN21 . .8700 ? N2 HN22 . .8700 ? N2 HN23 . .8700 ? C1 C2 . 1.353(9) ? C1 H1 . .9300 ? C2 C3 . 1.374(8) ? C2 H2 . .9300 ? C3 C4 . 1.375(9) ? C3 C6 . 1.502(8) ? C4 C5 . 1.346(9) ? C4 H4 . .9300 ? C5 H5 . .9300 ? C6 H61 . .9700 ? C6 H62 . .9700 ? Ag2 N5 . 2.133(5) yes Ag2 N3 . 2.136(5) yes N3 C7 . 1.328(9) ? N3 C11 . 1.349(9) ? N4 C12 . 1.484(8) ? N4 HN41 . .8700 ? N4 HN42 . .8700 ? N4 HN43 . .8700 ? N5 C17 . 1.327(9) ? N5 C13 . 1.329(9) ? N6 C18 . 1.499(8) ? N6 HN61 . .8700 ? N6 HN62 . .8700 ? N6 HN63 . .8700 ? C7 C8 . 1.355(9) ? C7 H7 . .9300 ? C8 C9 . 1.385(8) ? C8 H8 . .9300 ? C9 C10 . 1.378(9) ? C9 C12 . 1.495(8) ? C10 C11 . 1.357(10) ? C10 H10 . .9300 ? C11 H11 . .9300 ? C12 H121 . .9700 ? C12 H122 . .9700 ? C13 C14 . 1.366(10) ? C13 H13 . .9300 ? C14 C15 . 1.365(9) ? C14 H14 . .9300 ? C15 C16 . 1.378(9) ? C15 C18 . 1.477(8) ? C16 C17 . 1.354(10) ? C16 H16 . .9300 ? C17 H17 . .9300 ? C18 H181 . .9700 ? C18 H182 . .9700 ? Ag3 N7 . 2.142(5) yes Ag3 N7 2_665 2.142(5) yes N7 C19 . 1.321(9) ? N7 C23 . 1.328(9) ? N8 C24 . 1.459(10) ? N8 HN81 . .8700 ? N8 HN82 . .8700 ? N8 HN83 . .8700 ? C19 C20 . 1.384(9) ? C19 H19 . .9300 ? C20 C21 . 1.373(9) ? C20 H20 . .9300 ? C21 C22 . 1.383(9) ? C21 C24 . 1.504(9) ? C22 C23 . 1.377(9) ? C22 H22 . .9300 ? C23 H23 . .9300 ? C24 H241 . .9700 ? C24 H242 . .9700 ? Cl1 O4A . 1.320(10) ? Cl1 O2B . 1.34(2) ? Cl1 O1B . 1.366(19) ? Cl1 O1A . 1.427(9) ? Cl1 O3A . 1.472(10) ? Cl1 O2A . 1.488(8) ? Cl1 O3B . 1.57(2) ? Cl1 O4B . 1.57(2) ? O1A O1B . .760(19) ? O2A O2B . 1.24(2) ? O2B O4A . 1.66(2) ? O2B O3A . 1.75(2) ? O3A O3B . 1.59(2) ? O3B O4A . 1.55(2) ? O4A O4B . 1.33(2) ? Cl2 O5B . 1.34(3) ? Cl2 O6A . 1.423(10) ? Cl2 O7A . 1.425(9) ? Cl2 O6B . 1.452(17) ? Cl2 O8A . 1.461(10) ? Cl2 O8B . 1.462(18) ? Cl2 O5A . 1.462(8) ? Cl2 O7B . 1.49(2) ? O5A O5B . .80(3) ? O6A O6B . .550(19) ? O7A O7B . .60(2) ? O8A O8B . .726(19) ? Cl3 O11B . 1.22(3) ? Cl3 O11A . 1.302(13) ? Cl3 O9A . 1.393(8) ? Cl3 O12B . 1.43(2) ? Cl3 O10A . 1.444(10) ? Cl3 O10B . 1.45(2) ? Cl3 O12A . 1.488(15) ? Cl3 O9B . 1.563(16) ? O9A O11B . 1.55(2) ? O9A O9B . 1.723(18) ? O9B O11A . 1.621(19) ? O10A O11B . 1.37(2) ? O10A O12B . 1.79(2) ? O10B O11A . 1.45(2) ? O10B O12A . 1.52(2) ? O11A O12B . 1.14(2) ? O11B O12A . 1.44(3) ? Cl4 O13B . 1.37(2) ? Cl4 O16B . 1.39(2) ? Cl4 O15A . 1.402(10) ? Cl4 O14B . 1.437(19) ? Cl4 O16A . 1.447(12) ? Cl4 O14A . 1.451(11) ? Cl4 O13A . 1.463(9) ? Cl4 O15B . 1.52(2) ? O13A O13B . .57(3) ? O14A O14B . .55(2) ? O15A O15B . .68(2) ? O16A O16B . .74(2) ? Cl5 O19B . 1.37(2) ? Cl5 O17B . 1.395(15) ? Cl5 O20A . 1.406(12) ? Cl5 O18B . 1.411(19) ? Cl5 O19A . 1.418(14) ? Cl5 O18A . 1.433(18) ? Cl5 O17A . 1.469(12) ? Cl5 O20B . 1.485(16) ? O17A O17B . .530(18) ? O18B O20B . 1.77(3) ? O19A O19B . .83(2) ? O19B O20A . 1.76(2) ? O20A O20B . .960(16) ? Cl6 O22B . 1.35(2) ? Cl6 O23B . 1.38(2) ? Cl6 O23A . 1.406(16) ? Cl6 O22A . 1.426(12) ? Cl6 O24B . 1.438(19) ? Cl6 O21A . 1.465(17) ? Cl6 O21B . 1.51(3) ? Cl6 O24A . 1.532(18) ? O21A O24B . .61(2) ? O21B O22B . 1.29(3) ? O21B O23A . 1.70(3) ? O22A O22B . .93(2) ? O23A O23B . .95(2) ? O23B O24A . 1.59(3) ? OW1 HW11 . .93(5) ? OW1 HW12 . .95(5) ? OW2 HW21 . .91(5) ? OW2 HW22 . .88(5) ? _cod_database_code 2012285