#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1101135.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_1101135 _journal_name_full 'Inorganic Chemistry' _journal_volume 36 _journal_page_first 3277 _journal_page_last 3283 _journal_year 1997 loop_ _publ_author_name 'Jorge A. R. Navarro' 'M. Angustias Romero' 'Juan M. Salas' 'Miguel Quir\'os' _publ_section_title ; Kinetically and thermodynamically controlled formation of homo- and heterobinuclear platinum(II) and palladium(II) complexes supported by bidentate triazolopyrimidine ligands ; _chemical_formula_sum 'C22 H26 N14 O9 Pd Pt ' _chemical_formula_weight 825.62 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 13.752(1) _cell_length_b 12.5658(8) _cell_length_c 19.215(1) _cell_angle_alpha 90.00000 _cell_angle_beta 118.08(1) _cell_angle_gamma 90.00000 _cell_volume 2929.5(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.87 _cell_measurement_temperature 293 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs 0.030 _refine_ls_wR_factor_obs 0.040 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 Pt 0.06514(2) 0.18821(2) 0.15969(1) 0.0295(1) Uani N1M 0.0806(5) 0.0912(4) 0.2491(3) 0.047(3) Uani H11M 0.0877(5) 0.1444(4) 0.2871(3) 0.077(5) Uiso H12M 0.1460(5) 0.0482(4) 0.2700(3) 0.077(5) Uiso H13M 0.0180(5) 0.0470(4) 0.2378(3) 0.077(5) Uiso N2M -0.0222(5) 0.2966(4) 0.1861(4) 0.048(3) Uani H21M 0.0108(5) 0.3144(4) 0.2411(4) 0.077(5) Uiso H22M -0.0975(5) 0.2762(4) 0.1678(4) 0.077(5) Uiso H23M -0.0193(5) 0.3573(4) 0.1568(4) 0.077(5) Uiso Pd 0.28149(3) 0.31472(3) 0.21726(2) 0.0288(2) Uani N1P 0.2556(4) 0.4520(4) 0.2599(3) 0.035(2) Uani C2P 0.2957(5) 0.4529(5) 0.3391(4) 0.041(3) Uani C3P 0.2938(6) 0.5449(5) 0.3770(4) 0.052(3) Uani H3P 0.3229(6) 0.5453(5) 0.4333(4) 0.077(5) Uiso C4P 0.2507(7) 0.6352(7) 0.3349(5) 0.067(4) Uani H4P 0.2515(7) 0.7002(7) 0.3614(5) 0.077(5) Uiso C5P 0.2059(6) 0.6332(6) 0.2542(5) 0.058(3) Uani H5P 0.1723(6) 0.6957(6) 0.2234(5) 0.077(5) Uiso C6P 0.2104(5) 0.5397(5) 0.2183(4) 0.046(3) Uani H6P 0.1801(5) 0.5378(5) 0.1619(4) 0.077(5) Uiso N1Q 0.3424(4) 0.2737(4) 0.3315(3) 0.038(2) Uani C2Q 0.3414(5) 0.3529(5) 0.3789(4) 0.042(3) Uani C3Q 0.3801(7) 0.3360(7) 0.4586(4) 0.058(4) Uani H3Q 0.3820(7) 0.3938(7) 0.4920(4) 0.077(5) Uiso C4Q 0.4153(7) 0.2381(7) 0.4897(5) 0.070(4) Uani H4Q 0.4415(7) 0.2251(7) 0.5449(5) 0.077(5) Uiso C5Q 0.4128(8) 0.1575(7) 0.4402(4) 0.070(4) Uani H5Q 0.4358(8) 0.0872(7) 0.4609(4) 0.077(5) Uiso C6Q 0.3776(6) 0.1769(5) 0.3616(4) 0.049(3) Uani H6Q 0.3783(6) 0.1206(5) 0.3281(4) 0.077(5) Uiso N1A 0.1988(4) -0.0591(4) 0.0830(3) 0.045(2) Uani C2A 0.1241(5) -0.0100(5) 0.0953(4) 0.040(3) Uani H2A 0.0521(5) -0.0395(5) 0.0788(4) 0.077(5) Uiso N3A 0.1548(4) 0.0848(4) 0.1328(3) 0.033(2) Uani C3AA 0.2600(5) 0.0982(4) 0.1474(3) 0.031(2) Uani N4A 0.3302(4) 0.1760(3) 0.1851(3) 0.032(2) Uani C5A 0.4366(5) 0.1615(5) 0.1976(4) 0.038(3) Uani C51A 0.5202(5) 0.2404(6) 0.2474(4) 0.053(3) Uani H51A 0.5920(5) 0.2272(6) 0.2524(4) 0.077(5) Uiso H52A 0.5236(5) 0.2350(6) 0.2983(4) 0.077(5) Uiso H53A 0.4963(5) 0.3105(6) 0.2265(4) 0.077(5) Uiso C6A 0.4633(5) 0.0763(5) 0.1650(4) 0.045(3) Uani H6A 0.5375(5) 0.0719(5) 0.1730(4) 0.077(5) Uiso C7A 0.3896(5) -0.0052(5) 0.1207(4) 0.043(3) Uani O7A 0.4077(4) -0.0819(4) 0.0891(3) 0.063(3) Uani N8A 0.2852(4) 0.0107(4) 0.1170(3) 0.037(2) Uani N1B -0.0551(4) 0.3443(4) -0.0564(3) 0.039(2) Uani C2B -0.0561(5) 0.2814(5) -0.0031(4) 0.040(3) Uani H2B -0.1198(5) 0.2404(5) -0.0119(4) 0.077(5) Uiso N3B 0.0401(4) 0.2778(4) 0.0663(3) 0.032(2) Uani C3AB 0.1082(4) 0.3421(4) 0.0542(3) 0.029(2) Uani N4B 0.2124(4) 0.3679(4) 0.1028(3) 0.031(2) Uani C5B 0.2597(5) 0.4388(5) 0.0723(3) 0.036(2) Uani C51B 0.3760(5) 0.4725(6) 0.1261(4) 0.052(3) Uani H51B 0.3929(5) 0.5439(6) 0.1176(4) 0.077(5) Uiso H52B 0.4332(5) 0.4254(6) 0.1299(4) 0.077(5) Uiso H53B 0.3709(5) 0.4696(6) 0.1742(4) 0.077(5) Uiso C6B 0.2040(5) 0.4801(5) -0.0021(4) 0.038(3) Uani H6B 0.2424(5) 0.5271(5) -0.0203(4) 0.077(5) Uiso C7B 0.0920(5) 0.4562(4) -0.0536(3) 0.035(2) Uani O7B 0.0323(4) 0.4920(4) -0.1195(2) 0.046(2) Uani N8B 0.0504(4) 0.3834(4) -0.0196(3) 0.033(2) Uani N1N 0.3143(5) -0.0920(5) 0.3349(4) 0.053(3) Uani O1N 0.3374(7) -0.0509(6) 0.2865(4) 0.105(4) Uani O2N 0.2206(6) -0.0977(6) 0.3212(7) 0.140(7) Uani O3N 0.3857(7) -0.1275(8) 0.3947(5) 0.140(5) Uani N2N 0.1053(6) 0.3369(5) 0.3937(4) 0.060(3) Uani O4N 0.1331(6) 0.3530(6) 0.4629(4) 0.096(4) Uani O5N 0.1194(7) 0.2514(5) 0.3702(4) 0.102(5) Uani O6N 0.0662(8) 0.4087(7) 0.3457(5) 0.140(6) Uani O1W 0.2990(7) -0.2664(6) -0.0001(5) 0.112(5) Uani 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 Pt 0.0349(1) 0.0268(1) 0.0300(1) 0.0016(1) 0.0180(1) 0.00467(9) N1M 0.068(4) 0.034(3) 0.050(3) 0.009(3) 0.037(3) 0.013(2) N2M 0.060(4) 0.040(3) 0.063(4) 0.012(3) 0.045(3) 0.013(3) Pd 0.0311(2) 0.0295(2) 0.0221(2) 0.0013(2) 0.0094(2) 0.0000(2) N1P 0.039(3) 0.033(3) 0.032(3) 0.002(2) 0.015(2) -0.004(2) C2P 0.041(3) 0.042(4) 0.039(3) -0.007(3) 0.018(3) -0.006(3) C3P 0.060(4) 0.056(4) 0.035(3) 0.012(3) 0.019(3) -0.005(3) C4P 0.070(5) 0.054(5) 0.066(5) 0.007(4) 0.025(4) -0.019(4) C5P 0.061(4) 0.038(4) 0.060(5) 0.020(3) 0.015(4) 0.002(3) C6P 0.042(4) 0.042(4) 0.039(3) 0.006(3) 0.007(3) 0.002(3) N1Q 0.036(3) 0.040(3) 0.030(3) 0.002(2) 0.010(2) 0.003(2) C2Q 0.043(3) 0.046(4) 0.033(3) 0.004(3) 0.014(3) -0.001(3) C3Q 0.077(5) 0.066(5) 0.036(4) 0.005(4) 0.030(4) -0.001(4) C4Q 0.098(7) 0.070(5) 0.037(4) 0.019(5) 0.027(4) 0.018(4) C5Q 0.100(7) 0.057(5) 0.034(4) 0.007(5) 0.018(4) 0.016(4) C6Q 0.056(4) 0.043(4) 0.041(4) 0.004(3) 0.018(3) 0.006(3) N1A 0.052(3) 0.036(3) 0.046(3) -0.003(3) 0.022(3) -0.008(3) C2A 0.041(3) 0.034(3) 0.040(3) -0.003(3) 0.015(3) -0.005(3) N3A 0.041(3) 0.028(2) 0.031(2) 0.001(2) 0.019(2) -0.000(2) C3AA 0.032(3) 0.030(3) 0.031(3) 0.008(2) 0.015(2) 0.006(2) N4A 0.037(3) 0.029(3) 0.028(2) 0.003(2) 0.012(2) 0.000(2) C5A 0.039(3) 0.040(3) 0.033(3) 0.004(3) 0.016(3) 0.003(3) C51A 0.032(3) 0.061(5) 0.060(4) 0.001(3) 0.016(3) -0.000(4) C6A 0.038(3) 0.051(4) 0.053(4) 0.009(3) 0.026(3) 0.005(3) C7A 0.052(4) 0.046(4) 0.039(3) 0.012(3) 0.028(3) 0.004(3) O7A 0.072(3) 0.049(3) 0.084(4) 0.013(3) 0.050(3) -0.011(3) N8A 0.045(3) 0.033(3) 0.034(3) 0.004(2) 0.019(2) -0.001(2) N1B 0.034(3) 0.044(3) 0.028(3) -0.001(2) 0.006(2) 0.008(2) C2B 0.036(3) 0.041(3) 0.037(3) -0.006(3) 0.011(3) 0.006(3) N3B 0.032(3) 0.030(2) 0.032(3) 0.001(2) 0.014(2) 0.007(2) C3AB 0.035(3) 0.027(3) 0.023(3) 0.003(2) 0.012(2) -0.001(2) N4B 0.033(3) 0.028(2) 0.029(2) -0.002(2) 0.013(2) 0.001(2) C5B 0.036(3) 0.036(3) 0.037(3) -0.006(3) 0.017(3) -0.002(3) C51B 0.052(4) 0.057(4) 0.049(4) -0.014(3) 0.024(3) 0.001(3) C6B 0.046(3) 0.034(3) 0.040(3) -0.003(3) 0.025(3) 0.001(3) C7B 0.047(3) 0.026(3) 0.034(3) 0.006(3) 0.021(3) 0.003(2) O7B 0.056(3) 0.045(2) 0.033(2) 0.005(2) 0.018(2) 0.013(2) N8B 0.039(3) 0.033(3) 0.026(2) 0.002(2) 0.016(2) 0.003(2) N1N 0.053(4) 0.043(3) 0.056(4) 0.006(3) 0.020(3) 0.013(3) O1N 0.151(7) 0.084(5) 0.091(5) 0.007(5) 0.065(5) 0.022(4) O2N 0.082(5) 0.091(5) 0.26(1) 0.025(4) 0.094(7) 0.042(6) O3N 0.099(6) 0.163(8) 0.099(6) 0.006(6) -0.001(5) 0.058(6) N2N 0.084(5) 0.059(4) 0.055(4) -0.000(3) 0.049(4) -0.000(3) O4N 0.137(6) 0.101(5) 0.064(4) -0.017(5) 0.059(4) -0.024(4) O5N 0.168(8) 0.064(4) 0.091(5) 0.000(4) 0.075(5) -0.024(4) O6N 0.190(9) 0.106(6) 0.127(7) 0.058(6) 0.077(7) 0.062(6) O1W 0.136(7) 0.080(5) 0.152(7) -0.038(5) 0.093(6) -0.022(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pt N1M 2.034(6) N1M H11M 0.96000 N1M H12M 0.96000 N1M H13M 0.96000 Pt N2M 2.032(7) N2M H21M 0.96000 N2M H22M 0.96000 N2M H23M 0.96000 Pt Pd 3.083(1) Pd N1P 2.011(5) N1P C2P 1.353(8) C2P C3P 1.37(1) C3P H3P 0.96000 C3P C4P 1.36(1) C4P H4P 0.96000 C4P C5P 1.37(1) C5P H5P 0.96000 N1P C6P 1.332(8) C5P C6P 1.38(1) C6P H6P 0.96000 Pd N1Q 2.014(5) C2P C2Q 1.451(9) N1Q C2Q 1.352(9) C2Q C3Q 1.38(1) C3Q H3Q 0.96000 C3Q C4Q 1.35(1) C4Q H4Q 0.96000 C4Q C5Q 1.38(1) C5Q H5Q 0.96000 N1Q C6Q 1.335(8) C5Q C6Q 1.37(1) C6Q H6Q 0.96000 N1A C2A 1.31(1) C2A H2A 0.96000 Pt N3A 2.018(6) C2A N3A 1.353(7) N3A C3AA 1.348(8) Pd N4A 2.064(5) C3AA N4A 1.325(7) N4A C5A 1.378(9) C5A C51A 1.479(9) C51A H51A 0.96000 C51A H52A 0.96000 C51A H53A 0.96000 C5A C6A 1.38(1) C6A H6A 0.96000 C6A C7A 1.410(9) C7A O7A 1.23(1) N1A N8A 1.371(7) C3AA N8A 1.364(8) C7A N8A 1.42(1) N1B C2B 1.299(9) C2B H2B 0.96000 Pt N3B 2.006(5) C2B N3B 1.368(6) N3B C3AB 1.339(9) Pd N4B 2.054(5) C3AB N4B 1.331(6) N4B C5B 1.385(9) C5B C51B 1.500(8) C51B H51B 0.96000 C51B H52B 0.96000 C51B H53B 0.96000 C5B C6B 1.367(8) C6B H6B 0.96000 C6B C7B 1.417(8) C7B O7B 1.227(6) N1B N8B 1.372(7) C3AB N8B 1.360(7) C7B N8B 1.393(9) N1N O1N 1.23(1) N1N O2N 1.19(1) N1N O3N 1.192(9) N2N O4N 1.21(1) N2N O5N 1.22(1) N2N O6N 1.22(1)