#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012284.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_2012284 _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 'C12 H18 Ag N4 3+ , 3N O3 -' _chemical_formula_sum 'C12 H18 Ag N7 O9' _chemical_formula_iupac '[Ag (C6 H9 N2)2] (N O3)3' _chemical_formula_weight 512.20 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.854(2) _cell_length_b 19.752(12) _cell_length_c 10.662(7) _cell_angle_alpha 90 _cell_angle_beta 93.66(3) _cell_angle_gamma 90 _cell_volume 1860.7(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.828 _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 Ag .16524(3) .027372(15) .41011(3) .05162(13) Uani d . 1 . . Ag C1 -.0620(5) .0200(2) .1803(4) .0582(11) Uani d . 1 . . C H1 -.0353 -.0253 .1904 .070(5) Uiso calc R 1 . . H C2 -.1724(5) .0364(2) .0903(4) .0690(13) Uani d . 1 . . C H2 -.2206 .0029 .0412 .070(5) Uiso calc R 1 . . H C3 -.2108(6) .1032(2) .0738(4) .0698(13) Uani d . 1 . . C H3 -.2849 .1158 .0124 .070(5) Uiso calc R 1 . . H C4 -.1388(5) .1510(2) .1487(4) .0560(10) Uani d . 1 . . C H4 -.1639 .1965 .1386 .070(5) Uiso calc R 1 . . H C5 -.0290(4) .13172(19) .2391(3) .0426(8) Uani d . 1 . . C C6 .0601(4) .1810(2) .3210(4) .0536(10) Uani d . 1 . . C H61 .1069 .1567 .3923 .100(9) Uiso calc R 1 . . H H62 .1407 .1994 .2737 .100(9) Uiso calc R 1 . . H N1 .0102(4) .06633(15) .2551(3) .0459(7) Uani d . 1 . . N N2 -.0269(5) .2374(2) .3682(4) .0568(9) Uani d . 1 . . N HN21 .028(5) .262(2) .419(4) .059(13) Uiso d . 1 . . H HN22 -.106(7) .224(3) .398(6) .10(2) Uiso d . 1 . . H HN23 -.046(7) .265(3) .293(6) .11(2) Uiso d . 1 . . H C7 .3756(5) -.0471(2) .6074(4) .0499(9) Uani d . 1 . . C H7 .3336 -.0835 .5622 .070(5) Uiso calc R 1 . . H C8 .4807(5) -.0600(2) .7042(4) .0566(10) Uani d . 1 . . C H8 .5080 -.1043 .7249 .070(5) Uiso calc R 1 . . H C9 .5453(5) -.0065(3) .7701(4) .0650(12) Uani d . 1 . . C H9 .6186 -.0136 .8352 .070(5) Uiso calc R 1 . . H C10 .4980(5) .0586(2) .7370(4) .0578(10) Uani d . 1 . . C H10 .5392 .0958 .7805 .070(5) Uiso calc R 1 . . H C11 .3910(4) .06781(18) .6405(3) .0422(8) Uani d . 1 . . C C12 .3300(4) .1356(2) .5964(4) .0533(10) Uani d . 1 . . C H121 .3414 .1392 .5068 .100(9) Uiso calc R 1 . . H H122 .2225 .1369 .6090 .100(9) Uiso calc R 1 . . H N3 .3305(3) .01547(14) .5747(3) .0423(7) Uani d . 1 . . N N4 .3997(7) .1939(2) .6569(5) .0676(12) Uani d . 1 . . N HN41 .349(5) .231(3) .627(5) .075(15) Uiso d . 1 . . H HN42 .488(5) .190(2) .641(4) .046(14) Uiso d . 1 . . H HN43 .402(9) .195(4) .739(8) .17(3) Uiso d . 1 . . H N5 .0842(3) -.12816(16) .3587(3) .0477(7) Uani d . 1 . . N O1 .0283(4) -.18583(14) .3591(3) .0630(8) Uani d . 1 . . O O2 .0596(4) -.08920(16) .4471(3) .0742(9) Uani d . 1 . . O O3 .1592(4) -.10885(19) .2743(4) .0903(11) Uani d . 1 . . O N6 -.4092(4) .23671(17) .3996(3) .0528(8) Uani d . 1 . . N O4 -.3367(4) .20896(16) .4883(3) .0740(9) Uani d . 1 . . O O5 -.5491(3) .2297(2) .3843(3) .0778(10) Uani d . 1 . . O O6 -.3456(4) .2711(3) .3228(4) .1099(16) Uani d . 1 . . O N7 .2617(5) .33928(19) .4896(4) .0654(10) Uani d . 1 . . N O7 .2004(3) .29058(15) .5438(3) .0623(7) Uani d . 1 . . O O8 .3710(7) .3670(3) .5395(5) .156(2) Uani d . 1 . . O O9 .2118(5) .3544(2) .3830(4) .0898(11) 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 Ag .0532(2) .04857(19) .0504(2) .00171(14) -.01792(13) .00329(13) C1 .069(3) .049(2) .054(2) .0050(19) -.015(2) -.0080(18) C2 .077(3) .063(3) .063(3) .000(2) -.030(2) -.012(2) C3 .074(3) .067(3) .063(3) .001(2) -.036(2) .005(2) C4 .057(2) .050(2) .057(2) -.0014(19) -.020(2) .0105(19) C5 .043(2) .045(2) .0392(19) -.0037(16) -.0034(15) .0041(16) C6 .047(2) .044(2) .068(3) .0006(17) -.0184(19) -.0016(19) N1 .0480(17) .0453(18) .0425(16) .0020(14) -.0112(13) .0009(13) N2 .048(2) .059(2) .063(2) -.0087(18) -.0056(19) -.0089(19) C7 .053(2) .042(2) .053(2) .0025(17) -.0068(18) .0002(17) C8 .065(3) .046(2) .057(2) .0149(19) -.011(2) .0041(19) C9 .064(3) .070(3) .059(3) .017(2) -.021(2) .001(2) C10 .053(2) .054(2) .064(3) .0071(19) -.019(2) -.009(2) C11 .0358(18) .042(2) .048(2) .0011(15) -.0056(15) .0001(16) C12 .050(2) .042(2) .066(3) -.0048(17) -.0090(19) .0009(18) N3 .0409(16) .0410(17) .0439(17) .0003(13) -.0060(13) .0015(13) N4 .094(4) .046(2) .059(3) .009(2) -.024(2) -.0070(18) N5 .0426(17) .0441(18) .055(2) .0016(14) -.0045(15) .0032(16) O1 .077(2) .0378(15) .0721(19) -.0099(14) -.0151(15) -.0010(13) O2 .074(2) .0646(19) .085(2) -.0126(16) .0170(18) -.0297(18) O3 .088(3) .086(2) .101(3) .007(2) .043(2) .021(2) N6 .0470(19) .0443(18) .066(2) .0008(15) -.0022(16) .0073(16) O4 .0638(19) .066(2) .088(2) .0087(16) -.0266(17) .0169(18) O5 .0440(17) .112(3) .077(2) .0048(17) .0005(15) .035(2) O6 .057(2) .153(4) .120(3) -.011(2) .007(2) .067(3) N7 .082(3) .049(2) .063(2) -.0161(19) -.012(2) -.0028(18) O7 .0666(19) .0564(17) .0646(18) .0010(15) .0089(15) .0075(14) O8 .179(5) .143(4) .135(4) -.100(4) -.067(4) -.006(3) O9 .103(3) .083(3) .080(2) -.007(2) -.020(2) .029(2) 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 Ag N1 . 2.217(3) yes Ag N3 . 2.224(3) yes Ag O2 . 2.526(3) yes C1 N1 . 1.349(5) ? C1 C2 . 1.364(6) ? C2 C3 . 1.371(6) ? C3 C4 . 1.368(6) ? C4 C5 . 1.378(5) ? C5 N1 . 1.346(5) ? C5 C6 . 1.499(5) ? C6 N2 . 1.460(5) ? C7 N3 . 1.338(5) ? C7 C8 . 1.369(6) ? C8 C9 . 1.375(6) ? C9 C10 . 1.390(7) ? C10 C11 . 1.366(5) ? C11 N3 . 1.342(5) ? C11 C12 . 1.508(5) ? C12 N4 . 1.439(5) ? N5 O3 . 1.214(4) ? N5 O1 . 1.242(4) ? N5 O2 . 1.247(4) ? N6 O6 . 1.229(5) ? N6 O4 . 1.236(4) ? N6 O5 . 1.247(4) ? N7 O8 . 1.206(5) ? N7 O9 . 1.229(5) ? N7 O7 . 1.263(5) ?