#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011483.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_2011483 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1312 _journal_page_last 1313 _publ_section_title ; Bis(acridine-N)(nitrato-O,O')silver(I) ; loop_ _publ_author_name 'Sloufova, Ivana' 'Slouf, Miroslav' _chemical_name_common ; Bis(acridine)(nitrato)silver ; _chemical_formula_moiety 'C26 H18 Ag N3 O3' _chemical_formula_sum 'C26 H18 Ag N3 O3' _chemical_formula_iupac '[Ag (N O3) (C13 H9 N)2]' _chemical_formula_weight 528.30 _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 9.128(3) _cell_length_b 10.096(2) _cell_length_c 11.763(2) _cell_angle_alpha 108.190(10) _cell_angle_beta 91.93(2) _cell_angle_gamma 94.23(2) _cell_volume 1025.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.711 _diffrn_ambient_temperature 150.00(10) 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 .102005(16) -.059315(15) .763808(14) .02333(8) Uani d . 1 . . Ag N1D .01666(18) -.27270(18) .88422(16) .0226(4) Uani d . 1 . . N O2D .0280(2) -.31216(18) .77284(15) .0366(4) Uani d . 1 . . O O3D .02457(19) -.14307(16) .93871(15) .0325(4) Uani d . 1 . . O O4D -.0019(2) -.35780(18) .93934(16) .0376(4) Uani d . 1 . . O N1A .34197(18) -.02535(18) .81562(15) .0185(3) Uani d . 1 . . N C2A .4336(2) -.1265(2) .76894(18) .0192(4) Uani d . 1 . . C C3A .3745(2) -.2575(2) .68879(19) .0239(4) Uani d . 1 . . C H3A .277(3) -.2732(5) .6707(6) .027(6) Uiso calc R 1 . . H C4A .4644(3) -.3602(2) .6388(2) .0275(5) Uani d . 1 . . C H4A .4218(13) -.450(3) .5833(17) .039(7) Uiso calc R 1 . . H C5A .6181(3) -.3380(2) .6662(2) .0275(5) Uani d . 1 . . C H5A .6794(18) -.409(2) .6294(11) .033(7) Uiso calc R 1 . . H C6A .6780(2) -.2157(2) .7449(2) .0247(5) Uani d . 1 . . C H6A .779(3) -.2033(4) .7639(6) .031(7) Uiso calc R 1 . . H C7A .5885(2) -.1055(2) .79918(18) .0205(4) Uani d . 1 . . C C8A .6455(2) .0222(2) .88053(19) .0220(4) Uani d . 1 . . C H8A .746(3) .0371(5) .9035(7) .023(6) Uiso calc R 1 . . H C9A .5535(2) .1274(2) .92762(18) .0207(4) Uani d . 1 . . C C10A .6057(2) .2616(2) 1.0090(2) .0255(5) Uani d . 1 . . C H10A .707(3) .2813(6) 1.0331(7) .027(6) Uiso calc R 1 . . H C11A .5116(3) .3610(2) 1.0521(2) .0270(5) Uani d . 1 . . C H11A .5483(11) .451(3) 1.1055(16) .032(7) Uiso calc R 1 . . H C12A .3594(3) .3322(2) 1.01846(19) .0258(5) Uani d . 1 . . C H12A .294(2) .403(2) 1.0496(10) .037(7) Uiso calc R 1 . . H C13A .3045(2) .2052(2) .94223(18) .0228(4) Uani d . 1 . . C H13A .205(3) .1880(5) .9224(6) .023(6) Uiso calc R 1 . . H C14A .3998(2) .0990(2) .89289(17) .0187(4) Uani d . 1 . . C N1B -.07387(18) -.03849(18) .63764(15) .0189(3) Uani d . 1 . . N C2B -.1451(2) .0799(2) .66188(18) .0191(4) Uani d . 1 . . C C3B -.1034(2) .1925(2) .76843(19) .0224(4) Uani d . 1 . . C H3B -.028(2) .1838(3) .8206(15) .023(6) Uiso calc R 1 . . H C4B -.1717(2) .3129(2) .7951(2) .0262(5) Uani d . 1 . . C H4B -.1422(10) .385(2) .863(2) .033(7) Uiso calc R 1 . . H C5B -.2885(3) .3271(2) .7183(2) .0294(5) Uani d . 1 . . C H5B -.3372(15) .412(3) .7389(7) .038(7) Uiso calc R 1 . . H C6B -.3322(2) .2221(2) .6163(2) .0271(5) Uani d . 1 . . C H6B -.410(2) .2331(4) .5660(15) .028(6) Uiso calc R 1 . . H C7B -.2615(2) .0946(2) .58363(18) .0215(4) Uani d . 1 . . C C8B -.3010(2) -.0157(2) .47952(19) .0236(4) Uani d . 1 . . C H8B -.375(2) -.0082(3) .4285(15) .023(6) Uiso calc R 1 . . H C9B -.2288(2) -.1376(2) .45232(18) .0211(4) Uani d . 1 . . C C10B -.2632(2) -.2535(2) .3462(2) .0271(5) Uani d . 1 . . C H10B -.337(2) -.2498(3) .2926(17) .034(7) Uiso calc R 1 . . H C11B -.1881(3) -.3694(2) .3232(2) .0299(5) Uani d . 1 . . C H11B -.2107(7) -.443(2) .253(2) .032(7) Uiso calc R 1 . . H C12B -.0756(3) -.3776(2) .4058(2) .0281(5) Uani d . 1 . . C H12B -.0245(16) -.459(3) .3894(6) .039(7) Uiso calc R 1 . . H C13B -.0396(2) -.2695(2) .5089(2) .0239(4) Uani d . 1 . . C H13B .033(2) -.2769(3) .5616(16) .025(6) Uiso calc R 1 . . H C14B -.1142(2) -.1452(2) .53526(18) .0192(4) Uani d . 1 . . C 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 .01686(10) .02092(11) .02971(11) .00245(6) -.00459(6) .00486(7) N1D .0163(9) .0223(9) .0276(10) .0022(7) -.0009(7) .0060(8) O2D .0476(11) .0311(9) .0272(9) .0082(8) .0094(8) .0019(7) O3D .0415(10) .0201(8) .0308(9) -.0011(7) .0023(7) .0016(7) O4D .0452(10) .0298(9) .0415(10) -.0025(8) -.0031(8) .0185(8) N1A .0165(8) .0222(9) .0170(8) .0031(7) .0011(6) .0062(7) C2A .0178(10) .0248(11) .0175(9) .0037(8) .0025(8) .0096(8) C3A .0202(11) .0279(11) .0216(10) .0043(9) .0004(8) .0048(9) C4A .0330(12) .0263(12) .0212(10) .0068(9) .0043(9) .0037(9) C5A .0304(12) .0311(12) .0253(11) .0140(10) .0117(9) .0113(9) C6A .0181(11) .0342(12) .0288(11) .0079(9) .0073(9) .0178(10) C7A .0181(10) .0267(11) .0212(10) .0043(8) .0041(8) .0131(9) C8A .0149(10) .0312(12) .0244(11) -.0008(8) .0007(8) .0159(9) C9A .0203(10) .0252(11) .0195(10) -.0012(8) .0006(8) .0118(8) C10A .0227(11) .0290(12) .0262(11) -.0055(9) -.0028(9) .0127(9) C11A .0349(13) .0216(11) .0231(11) -.0034(9) -.0027(9) .0069(9) C12A .0311(12) .0238(11) .0228(11) .0052(9) .0022(9) .0072(9) C13A .0202(11) .0262(11) .0212(10) .0035(8) -.0006(8) .0064(9) C14A .0185(10) .0229(10) .0167(9) .0012(8) .0010(8) .0092(8) N1B .0154(8) .0189(8) .0224(9) .0005(6) .0019(7) .0067(7) C2B .0160(9) .0206(10) .0230(10) .0011(8) .0057(8) .0098(8) C3B .0182(10) .0224(11) .0256(11) .0005(8) .0012(9) .0065(9) C4B .0284(12) .0216(11) .0279(11) .0025(9) .0058(9) .0065(9) C5B .0322(12) .0250(12) .0356(13) .0120(10) .0096(10) .0132(10) C6B .0229(11) .0336(13) .0308(12) .0098(9) .0047(9) .0169(10) C7B .0179(10) .0267(11) .0237(10) .0038(8) .0060(8) .0127(9) C8B .0170(10) .0342(12) .0226(10) .0022(9) .0004(8) .0131(9) C9B .0173(10) .0271(11) .0199(10) -.0014(8) .0034(8) .0092(9) C10B .0224(11) .0370(13) .0200(10) -.0007(9) -.0006(9) .0073(9) C11B .0313(12) .0285(12) .0233(11) -.0026(9) .0031(9) -.0004(10) C12B .0293(12) .0231(11) .0295(12) .0039(9) .0071(9) .0040(9) C13B .0219(11) .0238(11) .0254(11) .0029(8) .0009(9) .0069(9) C14B .0164(9) .0216(10) .0201(10) -.0007(8) .0045(8) .0075(8) 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 N1B . 2.216(2) y Ag N1A . 2.226(2) y Ag O2D . 2.627(2) y Ag O3D . 2.558(2) y N1D O4D . 1.233(2) ? N1D O2D . 1.255(2) ? N1D O3D . 1.260(2) ? N1A C14A . 1.356(3) ? N1A C2A . 1.360(3) ? C2A C3A . 1.418(3) ? C2A C7A . 1.430(3) ? C3A C4A . 1.368(3) ? C3A H3A . .8977 ? C4A C5A . 1.415(3) ? C4A H4A . .9810 ? C5A C6A . 1.354(3) ? C5A H5A . .9475 ? C6A C7A . 1.428(3) ? C6A H6A . .9300 ? C7A C8A . 1.395(3) ? C8A C9A . 1.392(3) ? C8A H8A . .9344 ? C9A C10A . 1.429(3) ? C9A C14A . 1.430(3) ? C10A C11A . 1.356(3) ? C10A H10A . .9462 ? C11A C12A . 1.416(3) ? C11A H11A . .9567 ? C12A C13A . 1.362(3) ? C12A H12A . .9533 ? C13A C14A . 1.424(3) ? C13A H13A . .9204 ? N1B C2B . 1.359(3) ? N1B C14B . 1.359(3) ? C2B C3B . 1.422(3) ? C2B C7B . 1.429(3) ? C3B C4B . 1.360(3) ? C3B H3B . .9320 ? C4B C5B . 1.418(3) ? C4B H4B . .9087 ? C5B C6B . 1.355(3) ? C5B H5B . .9637 ? C6B C7B . 1.432(3) ? C6B H6B . .9456 ? C7B C8B . 1.389(3) ? C8B C9B . 1.392(3) ? C8B H8B . .9112 ? C9B C10B . 1.427(3) ? C9B C14B . 1.429(3) ? C10B C11B . 1.358(3) ? C10B H10B . .9188 ? C11B C12B . 1.415(3) ? C11B H11B . .9252 ? C12B C13B . 1.365(3) ? C12B H12B . .9467 ? C13B C14B . 1.425(3) ? C13B H13B . .9141 ?