data_1101136 _journal_name_full 'Anales de Quimica, International Edition' _journal_volume 92 _journal_page_first 249 _journal_page_last 254 _journal_year 1996 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 ; _chemical_formula_sum 'C28 H36 Ag4 N16 O13 S3 ' _chemical_formula_weight 1332.36 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c n' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2+x,1/2-y,-z' '-x,-y,-z' '1/2+x,1/2+y,1/2-z' 'x,-y,1/2+z' '1/2-x,1/2+y,z' _cell_length_a 16.778(3) _cell_length_b 18.433(4) _cell_length_c 13.403(4) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 4145(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 2.13 _exptl_crystal_density_meas 2.17 _cell_measurement_temperature 293 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs 0.064 _refine_ls_wR_factor_obs 0.082 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 Ag1 0.51417(5) 0.41764(5) 0.51503(8) 0.0474(3) Uani Ag2 0.50000 0.52719(8) 0.75000 0.0537(5) Uani Ag3 0.50000 0.69063(8) 0.75000 0.0513(5) Uani N1A 0.2580(6) 0.3870(5) 0.5034(9) 0.055(4) Uani C2A 0.3336(7) 0.3694(6) 0.508(1) 0.045(4) Uani H2A 0.3514(7) 0.3201(6) 0.513(1) 0.10(1) Uiso C3AA 0.3371(6) 0.4850(6) 0.4967(9) 0.040(4) Uani N3A 0.3851(5) 0.4267(5) 0.5036(7) 0.043(3) Uani N4A 0.3571(5) 0.5549(5) 0.4920(7) 0.038(3) Uani C5A 0.2967(6) 0.6021(6) 0.4832(8) 0.036(3) Uani C51A 0.3158(7) 0.6812(5) 0.475(1) 0.050(4) Uani H51A 0.2716(7) 0.7143(5) 0.477(1) 0.10(1) Uiso H52A 0.3352(7) 0.6775(5) 0.408(1) 0.10(1) Uiso H53A 0.3576(7) 0.6989(5) 0.518(1) 0.10(1) Uiso C6A 0.2172(7) 0.5784(6) 0.4810(9) 0.044(4) Uani H6A 0.1756(7) 0.6138(6) 0.4738(9) 0.10(1) Uiso C7A 0.1969(6) 0.5079(6) 0.4888(9) 0.041(4) Uani C71A 0.1158(7) 0.4768(8) 0.496(1) 0.076(6) Uani H71A 0.0773(7) 0.5106(8) 0.470(1) 0.10(1) Uiso H72A 0.1021(7) 0.4633(8) 0.563(1) 0.10(1) Uiso H73A 0.1164(7) 0.4343(8) 0.454(1) 0.10(1) Uiso N8A 0.2603(5) 0.4606(5) 0.4954(7) 0.034(3) Uani N1B 0.2439(6) 0.5132(6) 0.7385(8) 0.052(4) Uani C2B 0.3186(7) 0.4912(7) 0.744(1) 0.050(4) Uani H2B 0.3322(7) 0.4406(7) 0.747(1) 0.10(1) Uiso N3B 0.3754(5) 0.5445(5) 0.7464(8) 0.043(3) Uani C3AB 0.3337(7) 0.6054(7) 0.7442(8) 0.041(4) Uani N4B 0.3604(6) 0.6728(5) 0.7435(7) 0.042(3) Uani C5B 0.3059(7) 0.7251(6) 0.7364(8) 0.040(4) Uani C51B 0.3330(9) 0.8012(7) 0.732(1) 0.062(6) Uani H51B 0.2889(9) 0.8316(7) 0.750(1) 0.10(1) Uiso H52B 0.3621(9) 0.8237(7) 0.678(1) 0.10(1) Uiso H53B 0.3675(9) 0.7948(7) 0.788(1) 0.10(1) Uiso C6B 0.2238(8) 0.7094(7) 0.7312(8) 0.048(5) Uani H6B 0.1866(8) 0.7488(7) 0.7264(8) 0.10(1) Uiso C7B 0.1957(7) 0.6410(7) 0.7324(9) 0.046(5) Uani C71B 0.1118(7) 0.6165(8) 0.727(1) 0.060(5) Uani H71B 0.0824(7) 0.6511(8) 0.688(1) 0.10(1) Uiso H72B 0.1048(7) 0.6269(8) 0.797(1) 0.10(1) Uiso H73B 0.0926(7) 0.5685(8) 0.713(1) 0.10(1) Uiso N8B 0.2544(5) 0.5884(5) 0.7394(6) 0.041(3) Uani S1 0.50000 0.3410(2) 0.75000 0.040(1) Uani O1S 0.5475(9) 0.3894(9) 0.695(1) 0.159(8) Uani O2S 0.457(1) 0.302(1) 0.685(1) 0.22(1) Uani S2 0.5219(2) 0.7857(2) 0.5327(2) 0.049(1) Uani O3S 0.4986(5) 0.7150(6) 0.5702(7) 0.067(3) Uani O4S 0.4985(6) 0.8445(7) 0.5938(9) 0.099(5) Uani O5S 0.6054(5) 0.7878(5) 0.5094(8) 0.072(4) Uani O6S 0.4750(6) 0.7961(5) 0.4349(8) 0.070(4) Uani H6S 0.498(9) 0.768(7) 0.393(9) 0.10(1) Uiso O1W 0.50000 0.953(1) 0.75000 0.114(9) Uani H1W 0.49(1) 0.934(8) 0.693(6) 0.10(1) Uiso 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 0.0304(4) 0.0472(5) 0.0647(7) 0.0021(4) 0.0000(4) 0.0155(5) Ag2 0.0350(7) 0.0546(9) 0.072(1) 0.00000 -0.0037(7) 0.00000 Ag3 0.0444(8) 0.0576(9) 0.0518(8) 0.00000 -0.0057(6) 0.00000 N1A 0.042(6) 0.037(6) 0.086(8) -0.004(5) -0.000(5) 0.000(6) C2A 0.045(7) 0.034(6) 0.057(8) 0.001(5) -0.001(6) 0.011(6) C3AA 0.027(5) 0.051(8) 0.041(7) -0.001(5) 0.005(5) 0.015(7) N3A 0.032(5) 0.039(6) 0.058(7) -0.002(4) -0.001(4) 0.020(5) N4A 0.035(5) 0.038(5) 0.041(6) -0.002(4) 0.002(4) 0.010(5) C5A 0.031(5) 0.037(6) 0.039(6) 0.006(4) 0.003(5) -0.004(6) C51A 0.057(7) 0.024(6) 0.068(9) 0.008(6) -0.010(6) 0.007(7) C6A 0.039(6) 0.031(6) 0.061(8) 0.009(5) 0.002(6) -0.001(6) C7A 0.034(6) 0.039(7) 0.049(8) -0.001(5) 0.011(5) -0.005(6) C71A 0.034(7) 0.068(9) 0.13(1) -0.004(7) 0.003(8) -0.01(1) N8A 0.034(5) 0.028(5) 0.040(5) 0.006(4) 0.004(4) 0.012(4) N1B 0.043(6) 0.054(7) 0.059(7) -0.003(5) -0.007(5) 0.002(6) C2B 0.042(7) 0.054(8) 0.053(8) 0.000(6) 0.001(6) 0.009(7) N3B 0.044(6) 0.039(5) 0.047(6) -0.000(5) -0.000(5) 0.004(5) C3AB 0.040(6) 0.048(7) 0.035(6) -0.001(6) -0.000(5) 0.004(7) N4B 0.043(5) 0.039(6) 0.044(6) -0.005(5) -0.004(4) -0.006(6) C5B 0.050(7) 0.036(6) 0.034(8) 0.001(6) -0.003(5) -0.007(5) C51B 0.070(9) 0.046(8) 0.07(1) -0.006(7) -0.006(7) 0.012(7) C6B 0.053(8) 0.053(8) 0.037(9) 0.023(7) -0.003(6) -0.008(6) C7B 0.047(7) 0.054(8) 0.036(9) 0.005(6) 0.010(5) 0.014(6) C71B 0.043(7) 0.067(9) 0.07(1) 0.000(7) 0.005(7) -0.007(7) N8B 0.032(5) 0.050(6) 0.040(6) 0.001(5) 0.001(4) -0.002(5) S1 0.052(2) 0.033(2) 0.035(2) 0.00000 0.004(2) 0.00000 O1S 0.15(1) 0.18(2) 0.14(1) -0.05(1) -0.00(1) 0.05(1) O2S 0.31(2) 0.19(2) 0.15(2) -0.08(2) -0.08(2) -0.07(1) S2 0.047(2) 0.046(2) 0.054(2) -0.002(1) -0.002(2) -0.006(2) O3S 0.066(6) 0.083(7) 0.051(5) -0.012(5) -0.002(5) 0.010(5) O4S 0.111(9) 0.094(8) 0.093(8) 0.017(7) -0.001(7) -0.047(7) O5S 0.053(5) 0.046(5) 0.116(8) -0.009(4) -0.001(6) -0.010(6) O6S 0.070(7) 0.066(7) 0.074(7) 0.006(5) -0.016(5) 0.011(6) O1W 0.17(2) 0.05(1) 0.13(2) 0.00000 -0.03(2) 0.00000 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 Ag1 Ag1 3.100(2) 5666 yes Ag1 N4A 2.220(9) 5666 yes Ag2 Ag3 3.013(2) . yes N1A C2A 1.31(2) . no C2A H2A 0.96000 . no Ag1 N3A 2.177(9) . yes C2A N3A 1.36(1) . no C3AA N3A 1.35(1) . no C3AA N4A 1.33(2) . no N4A C5A 1.34(1) . no C5A C51A 1.50(2) . no C51A H51A 0.96000 . no C51A H52A 0.96000 . no C51A H53A 0.96000 . no C5A C6A 1.41(2) . no C6A H6A 0.96000 . no C6A C7A 1.35(2) . no C7A C71A 1.48(2) . no C71A H71A 0.96000 . no C71A H72A 0.96000 . no C71A H73A 0.96000 . no N1A N8A 1.36(1) . no C3AA N8A 1.36(1) . no C7A N8A 1.38(1) . no N1B C2B 1.32(2) . no C2B H2B 0.96000 . no Ag2 N3B 2.115(9) . yes C2B N3B 1.37(2) . no N3B C3AB 1.32(2) . no Ag3 N4B 2.366(9) . yes C3AB N4B 1.32(2) . no N4B C5B 1.33(2) . no C5B C51B 1.48(2) . no C51B H51B 0.96000 . no C51B H52B 0.96000 . no C51B H53B 0.96000 . no C5B C6B 1.41(2) . no C6B H6B 0.96000 . no C6B C7B 1.35(2) . no C7B C71B 1.48(2) . no C71B H71B 0.96000 . no C71B H72B 0.96000 . no C71B H73B 0.96000 . no N1B N8B 1.40(2) . no C3AB N8B 1.37(2) . no C7B N8B 1.39(2) . no Ag1 O1S 2.53(2) . yes S1 O1S 1.41(2) . yes S1 O2S 1.34(2) . yes Ag3 O3S 2.452(9) . yes S2 O3S 1.45(1) . yes S2 O4S 1.42(1) . yes S2 O5S 1.43(1) . yes S2 O6S 1.54(1) . yes O6S H6S 0.9(1) . no O1W H1W 0.9(1) . no