#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1101138.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_1101138 _journal_name_full 'Polyhedron' _journal_volume 16 _journal_page_first 607 _journal_page_last 612 _journal_year 1997 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Francisco Hueso-Ure\~na' 'Sonia B. Jim\'enez-Pulido' 'Miguel N. Moreno-Carretero' 'Miguel Quir\'os' 'Juan M. Salas' _publ_section_title ; A new three-dimensional, hydrogen-bonded metal-pteridine complex: synthesis, characterization and crystal structure of diaqua bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-O^4^,N^5^) copper(II) nitrate dihydrate ; _chemical_formula_sum 'C16 H24 Cu N10 O14' _[local]_cod_chemical_formula_sum_orig 'C16 H24 Cu N10 O14 ' _chemical_formula_weight 643.97 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '0.5-x,0.5+y,0.5-z' '-0.5+x,-0.5-y,-0.5+z' _cell_length_a 8.7460(8) _cell_length_b 13.874(1) _cell_length_c 10.678(1) _cell_angle_alpha 90.00000 _cell_angle_beta 92.64(1) _cell_angle_gamma 90.00000 _cell_volume 1294.4(7) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.65 _cell_measurement_temperature 293 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs 0.047 _refine_ls_wR_factor_obs 0.088 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 Cu 0.50000 0.50000 0.50000 0.0415(2) Uani N1 0.8176(4) 0.1896(2) 0.4135(3) 0.057(1) Uani C1 0.8466(9) 0.0850(4) 0.4026(7) 0.091(2) Uani H11 0.7935(9) 0.0542(4) 0.4684(7) 0.100(6) Uiso H12 0.9543(9) 0.0724(4) 0.4138(7) 0.100(6) Uiso H13 0.8095(9) 0.0601(4) 0.3230(7) 0.100(6) Uiso C1A 0.6813(5) 0.2221(2) 0.4587(3) 0.046(1) Uani C2 0.9294(5) 0.2512(3) 0.3749(4) 0.058(1) Uani O2 1.0473(4) 0.2225(3) 0.3365(4) 0.092(2) Uani N3 0.9003(3) 0.3493(2) 0.3828(3) 0.051(1) Uani C3 1.0214(6) 0.4154(4) 0.3411(5) 0.075(2) Uani H31 1.0946(6) 0.3866(4) 0.2882(5) 0.100(6) Uiso H32 1.0742(6) 0.4523(4) 0.4057(5) 0.100(6) Uiso H33 0.9546(6) 0.4570(4) 0.2918(5) 0.100(6) Uiso C4 0.7699(4) 0.3894(2) 0.4249(3) 0.043(1) Uani O4 0.7479(3) 0.4763(2) 0.4288(3) 0.0526(9) Uani C4A 0.6550(4) 0.3206(2) 0.4659(3) 0.0390(9) Uani N5 0.5244(3) 0.3549(2) 0.5075(2) 0.0404(8) Uani C6 0.4179(5) 0.2918(3) 0.5409(3) 0.051(1) Uani H6 0.3217(5) 0.3140(3) 0.5699(3) 0.100(6) Uiso C7 0.4484(6) 0.1939(3) 0.5326(4) 0.060(1) Uani H7 0.3715(6) 0.1498(3) 0.5588(4) 0.100(6) Uiso N8 0.5756(5) 0.1574(2) 0.4915(4) 0.060(1) Uani N1N 0.5288(4) 0.2822(3) 0.1788(3) 0.056(1) Uani O1N 0.4044(4) 0.3095(2) 0.2179(3) 0.073(1) Uani O2N 0.5476(5) 0.1968(3) 0.1525(4) 0.084(1) Uani O3N 0.6330(5) 0.3410(3) 0.1698(4) 0.092(2) Uani O1W 0.4161(4) 0.4870(2) 0.3277(3) 0.059(1) Uani H11W 0.417(7) 0.433(2) 0.289(4) 0.100(6) Uiso H12W 0.353(6) 0.526(3) 0.291(5) 0.100(6) Uiso O2W 0.2123(4) 0.6052(2) 0.2354(4) 0.079(1) Uani H21W 0.268(5) 0.652(3) 0.209(6) 0.100(6) Uiso H22W 0.128(4) 0.632(4) 0.260(5) 0.100(6) 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 Cu 0.0414(4) 0.0362(4) 0.0469(4) 0.0063(2) 0.0031(2) -0.0023(2) N1 0.066(2) 0.045(2) 0.060(2) 0.018(2) 0.007(2) -0.007(1) C1 0.106(4) 0.055(3) 0.113(4) 0.041(3) 0.013(3) -0.009(3) C1A 0.054(2) 0.038(2) 0.044(2) 0.009(1) -0.003(1) -0.002(1) C2 0.042(2) 0.074(3) 0.058(2) 0.009(2) -0.000(2) -0.018(2) O2 0.063(2) 0.106(3) 0.109(3) 0.030(2) 0.023(2) -0.020(2) N3 0.036(1) 0.063(2) 0.054(2) -0.002(1) 0.004(1) -0.012(1) C3 0.051(2) 0.095(4) 0.080(3) -0.024(2) 0.021(2) -0.025(3) C4 0.034(2) 0.048(2) 0.048(2) -0.000(1) 0.002(1) -0.006(1) O4 0.048(1) 0.044(1) 0.067(2) -0.006(1) 0.007(1) -0.005(1) C4A 0.040(2) 0.039(2) 0.038(1) 0.004(1) 0.000(1) -0.001(1) N5 0.037(1) 0.043(2) 0.041(1) 0.002(1) 0.002(1) -0.001(1) C6 0.048(2) 0.049(2) 0.056(2) -0.002(2) 0.013(1) 0.003(2) C7 0.064(2) 0.056(2) 0.061(2) -0.014(2) 0.008(2) 0.008(2) N8 0.069(2) 0.043(2) 0.068(2) -0.005(2) 0.003(2) 0.001(1) N1N 0.057(2) 0.069(2) 0.042(2) 0.001(2) 0.002(1) -0.010(1) O1N 0.065(2) 0.064(2) 0.090(2) 0.002(2) 0.014(2) -0.020(2) O2N 0.089(2) 0.065(2) 0.101(3) 0.015(2) 0.025(2) -0.022(2) O3N 0.080(2) 0.103(3) 0.095(3) -0.026(2) 0.023(2) -0.018(2) O1W 0.075(2) 0.048(2) 0.053(1) 0.018(1) -0.008(1) -0.005(1) O2W 0.050(2) 0.069(2) 0.116(3) -0.001(1) -0.004(2) 0.035(2) 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 Cu O4 2.353(3) . yes Cu N5 2.026(3) . yes Cu O1W 1.957(3) . yes N1 C1 1.479(6) . yes C1 H11 0.96000 . no C1 H12 0.96000 . no C1 H13 0.96000 . no N1 C1A 1.382(5) . yes N1 C2 1.376(6) . yes C2 O2 1.195(6) . yes C2 N3 1.389(6) . yes N3 C3 1.485(6) . yes C3 H31 0.96000 . no C3 H32 0.96000 . no C3 H33 0.96000 . no N3 C4 1.363(5) . yes C4 O4 1.223(5) . yes C1A C4A 1.389(5) . yes C4 C4A 1.467(5) . yes C4A N5 1.332(4) . yes N5 C6 1.338(5) . yes C6 H6 0.96000 . no C6 C7 1.388(6) . yes C7 H7 0.96000 . no C1A N8 1.346(5) . yes C7 N8 1.316(6) . yes N1N O1N 1.242(5) . yes N1N O2N 1.230(5) . yes N1N O3N 1.231(6) . yes O1W H11W 0.85(4) . no O1W H12W 0.86(5) . no O2W H21W 0.86(5) . no O2W H22W 0.87(4) . no