#------------------------------------------------------------------------------ #$Date: 2011-01-03 14:48:23 +0200 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1101115.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_1101115 loop_ _publ_author_name 'Juan M. Salas' 'M. Angustias Romero' 'Abderrahman Rahmani' 'Miguel Quir\'os' _publ_section_title ; Dimeric complexes generated by the reaction of 5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine and silver sulphate: X-ray evidence of the coexistence of two different dimers in the same crystal ; _journal_name_full 'Anales de Quimica, International Edition' _journal_page_first 249 _journal_page_last 254 _journal_volume 92 _journal_year 1996 _chemical_formula_sum 'C7 H13 Ag N4 O6 S' _chemical_formula_weight 389.14 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 115.05(2) _cell_angle_beta 101.83(3) _cell_angle_gamma 91.75(2) _cell_formula_units_Z 2 _cell_length_a 8.128(3) _cell_length_b 8.824(3) _cell_length_c 9.993(3) _cell_measurement_temperature 293 _cell_volume 630.0(4) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 2.05 _exptl_crystal_density_meas 2.05 _refine_ls_R_factor_obs 0.045 _refine_ls_wR_factor_obs 0.047 _[local]_cod_chemical_formula_sum_orig 'C7 H13 Ag N4 O6 S ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 1101115 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 0.0441(2) 0.0227(2) 0.0347(2) 0.0080(1) -0.0019(1) 0.0108(1) S 0.0322(6) 0.0345(5) 0.0300(5) 0.0014(4) 0.0026(4) 0.0133(4) O1S 0.038(2) 0.086(3) 0.071(3) -0.012(2) 0.014(2) 0.030(2) O2S 0.066(3) 0.055(2) 0.062(2) 0.006(2) 0.020(2) 0.039(2) O3S 0.063(3) 0.077(3) 0.042(2) 0.017(2) -0.007(2) 0.024(2) O4S 0.107(4) 0.050(2) 0.059(3) 0.031(3) 0.007(3) 0.000(2) N1 0.034(2) 0.029(2) 0.027(2) 0.004(1) 0.004(2) 0.008(1) C2 0.039(2) 0.029(2) 0.027(2) 0.005(2) 0.001(2) 0.010(2) N3 0.029(2) 0.024(2) 0.029(2) 0.005(1) 0.001(1) 0.012(1) C3A 0.021(2) 0.020(2) 0.028(2) 0.004(1) 0.007(2) 0.011(1) N4 0.025(2) 0.023(2) 0.027(2) 0.003(1) 0.004(1) 0.012(1) C5 0.027(2) 0.027(2) 0.031(2) 0.005(2) 0.006(2) 0.016(2) C51 0.036(3) 0.037(2) 0.031(2) 0.004(2) -0.003(2) 0.012(2) C6 0.028(2) 0.029(2) 0.034(2) 0.009(2) 0.006(2) 0.018(2) C7 0.030(2) 0.025(2) 0.038(2) 0.009(2) 0.013(2) 0.018(2) C71 0.042(3) 0.026(2) 0.049(3) 0.014(2) 0.012(2) 0.015(2) N8 0.025(2) 0.021(1) 0.029(2) 0.005(1) 0.008(1) 0.010(1) O1W 0.060(2) 0.051(2) 0.040(2) 0.016(2) 0.014(2) 0.015(2) O2W 0.061(3) 0.061(2) 0.064(2) 0.018(2) 0.025(2) 0.029(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_thermal_displace_type Ag 0.11546(5) 0.05913(4) 0.15454(4) 0.0362(1) Uani S 0.5866(1) 0.2273(1) 0.2589(1) 0.0334(4) Uani O1S 0.4174(5) 0.2263(6) 0.2846(5) 0.067(2) Uani O2S 0.6161(5) 0.3617(5) 0.2118(4) 0.056(2) Uani O3S 0.7142(5) 0.2536(6) 0.3934(4) 0.064(2) Uani O4S 0.6048(7) 0.0641(5) 0.1339(5) 0.082(2) Uani N1 -0.0197(5) 0.5673(4) 0.2697(4) 0.032(1) Uani C2 0.0578(6) 0.4474(5) 0.2902(5) 0.034(2) Uani H2 0.1349(6) 0.4685(5) 0.3848(5) 0.078(8) Uiso N3 0.0223(4) 0.2914(4) 0.1692(4) 0.028(1) Uani C3A -0.0865(5) 0.3161(5) 0.0638(4) 0.023(1) Uani N4 -0.1637(4) 0.2033(4) -0.0794(4) 0.025(1) Uani C5 -0.2702(5) 0.2620(5) -0.1626(5) 0.028(2) Uani C51 -0.3502(6) 0.1419(6) -0.3242(5) 0.038(2) Uani H511 -0.4425(6) 0.1849(6) -0.3679(5) 0.078(8) Uiso H512 -0.3865(6) 0.0290(6) -0.3422(5) 0.078(8) Uiso H513 -0.2572(6) 0.1414(6) -0.3702(5) 0.078(8) Uiso C6 -0.3033(5) 0.4308(5) -0.1015(5) 0.029(2) Uani H6 -0.3817(5) 0.4671(5) -0.1643(5) 0.078(8) Uiso C7 -0.2276(5) 0.5439(5) 0.0436(5) 0.029(2) Uani C71 -0.2544(6) 0.7223(5) 0.1202(6) 0.039(2) Uani H711 -0.3299(6) 0.7563(5) 0.0536(6) 0.078(8) Uiso H712 -0.1493(6) 0.7966(5) 0.1631(6) 0.078(8) Uiso H713 -0.3052(6) 0.7273(5) 0.2004(6) 0.078(8) Uiso N8 -0.1138(4) 0.4811(4) 0.1223(4) 0.025(1) Uani O1W 0.0100(5) 0.0968(5) 0.4159(4) 0.052(2) Uani O2W 0.3094(5) 0.3221(5) 0.5499(5) 0.059(2) Uani loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag Ag 2.988(1) 2555 yes Ag N4 2.187(3) 2555 yes Ag O1S 2.595(4) . yes S O1S 1.450(4) . yes S O2S 1.479(5) . yes S O3S 1.444(4) . yes S O4S 1.491(4) . yes N1 C2 1.315(7) . no C2 H2 0.96000 . no Ag N3 2.164(4) . yes C2 N3 1.365(4) . no C2 C3A 2.108(5) . no N3 C3A 1.328(6) . no C3A N4 1.350(4) . no N4 C5 1.344(6) . no C5 C51 1.494(5) . no C51 H511 0.96000 . no C51 H512 0.96000 . no C51 H513 0.96000 . no C5 C6 1.408(6) . no C6 H6 0.96000 . no C6 C7 1.360(5) . no C7 C71 1.476(6) . no C71 H711 0.96000 . no C71 H712 0.96000 . no C71 H713 0.96000 . no N1 N8 1.373(4) . no C3A N8 1.365(5) . no C7 N8 1.373(6) . no Ag O1W 2.805(4) . yes