#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2007793.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_2007793 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 1586 _journal_page_last 1588 _publ_section_title ; Bis(acetato-\k^2^O,O')(di-2-pyridyl-\kN-amine)copper(II) Dihydrate ; loop_ _publ_author_name 'Sujittra Youngme' 'Chaveng Pakawatchai' 'Hoong-Kun Fun' 'Kandasamy Chinnakali' _chemical_formula_moiety 'C14 H15 Cu N3 O4 , 2(H2 O)' _chemical_formula_sum 'C14 H19 Cu N3 O6' _chemical_formula_iupac '[Cu (C2 H3 O2)2 (C10 H9 N3)], 2H2 O1' _chemical_formula_weight 388.86 _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 7.3161(5) _cell_length_b 10.9267(14) _cell_length_c 11.2045(10) _cell_angle_alpha 83.479(9) _cell_angle_beta 76.746(8) _cell_angle_gamma 73.386(7) _cell_volume 834.33(14) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.548 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs 0.030 _refine_ls_wR_factor_obs 0.084 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 _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cu 0.12684(3) 0.26088(2) 0.24628(2) 0.03306(8) Uani d . 1 . Cu O1 0.2806(2) 0.38283(13) 0.24209(13) 0.0450(3) Uani d . 1 . O O2 0.1656(3) 0.3401(2) 0.43562(14) 0.0585(4) Uani d . 1 . O O3 -0.0968(2) 0.40529(12) 0.22230(13) 0.0432(3) Uani d . 1 . O O4 -0.0673(3) 0.2966(2) 0.06275(14) 0.0552(4) Uani d . 1 . O O5 0.1443(4) 0.3533(2) 0.6848(2) 0.0678(5) Uani d . 1 . O O6 -0.1602(3) 0.2701(2) -0.1603(2) 0.0594(4) Uani d . 1 . O N1 -0.0369(2) 0.14755(14) 0.32831(13) 0.0338(3) Uani d . 1 . N N2 0.1705(2) -0.0355(2) 0.22892(15) 0.0401(3) Uani d . 1 . N N3 0.3592(2) 0.11356(14) 0.19872(13) 0.0351(3) Uani d . 1 . N C1 -0.1964(3) 0.2002(2) 0.4128(2) 0.0431(4) Uani d . 1 . C C2 -0.3135(3) 0.1310(2) 0.4851(2) 0.0495(5) Uani d . 1 . C C3 -0.2644(3) 0.0001(2) 0.4701(2) 0.0477(5) Uani d . 1 . C C4 -0.1064(3) -0.0542(2) 0.3833(2) 0.0422(4) Uani d . 1 . C C5 0.0082(3) 0.0216(2) 0.3133(2) 0.0343(3) Uani d . 1 . C C6 0.3462(3) -0.0052(2) 0.19048(15) 0.0351(3) Uani d . 1 . C C7 0.5092(3) -0.1029(2) 0.1431(2) 0.0477(5) Uani d . 1 . C C8 0.6868(3) -0.0780(2) 0.1043(2) 0.0527(5) Uani d . 1 . C C9 0.7017(3) 0.0448(2) 0.1133(2) 0.0516(5) Uani d . 1 . C C10 0.5379(3) 0.1355(2) 0.1606(2) 0.0439(4) Uani d . 1 . C C11 0.2568(3) 0.4005(2) 0.3551(2) 0.0404(4) Uani d . 1 . C C12 0.3420(5) 0.4986(3) 0.3887(3) 0.0610(6) Uani d . 1 . C C13 -0.1419(3) 0.3939(2) 0.1211(2) 0.0357(3) Uani d . 1 . C C14 -0.2902(4) 0.5048(3) 0.0767(3) 0.0563(6) Uani d . 1 . C H1 -0.221(4) 0.293(3) 0.420(2) 0.052(6) Uiso d . 1 . H H2 -0.425(4) 0.173(3) 0.540(2) 0.057(7) Uiso d . 1 . H H3 -0.336(4) -0.044(3) 0.523(2) 0.054(7) Uiso d . 1 . H H4 -0.070(5) -0.136(3) 0.373(3) 0.073(9) Uiso d . 1 . H H7 0.482(4) -0.181(3) 0.143(2) 0.050(6) Uiso d . 1 . H H8 0.793(4) -0.137(3) 0.072(3) 0.068(8) Uiso d . 1 . H H9 0.818(4) 0.067(3) 0.092(3) 0.062(8) Uiso d . 1 . H H10 0.537(4) 0.224(3) 0.171(3) 0.068(8) Uiso d . 1 . H H12A 0.465(8) 0.473(6) 0.384(6) 0.18(3) Uiso d . 1 . H H12B 0.332(5) 0.564(4) 0.337(4) 0.094(12) Uiso d . 1 . H H12C 0.322(5) 0.499(3) 0.473(4) 0.088(11) Uiso d . 1 . H H14A -0.287(6) 0.563(4) 0.108(4) 0.108(15) Uiso d . 1 . H H14B -0.408(7) 0.501(4) 0.115(4) 0.119(15) Uiso d . 1 . H H14C -0.277(5) 0.504(3) -0.008(4) 0.087(10) Uiso d . 1 . H H1N2 0.176(3) -0.101(2) 0.207(2) 0.041(6) Uiso d . 1 . H H1O5 0.141(5) 0.359(3) 0.615(3) 0.079(10) Uiso d . 1 . H H2O5 0.150(5) 0.418(3) 0.700(3) 0.073(10) Uiso d . 1 . H H1O6 -0.083(5) 0.298(3) -0.203(3) 0.064(9) Uiso d . 1 . H H2O6 -0.151(4) 0.285(3) -0.094(3) 0.066(8) Uiso d . 1 . H 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 0.04011(13) 0.02654(12) 0.03414(12) -0.00945(9) -0.00857(8) -0.00505(8) O1 0.0574(8) 0.0418(7) 0.0421(7) -0.0223(6) -0.0094(6) -0.0069(5) O2 0.0820(11) 0.0638(10) 0.0422(7) -0.0401(9) -0.0084(7) -0.0097(7) O3 0.0573(8) 0.0299(6) 0.0469(7) -0.0069(6) -0.0237(6) -0.0062(5) O4 0.0706(10) 0.0482(8) 0.0429(7) -0.0025(7) -0.0158(7) -0.0137(6) O5 0.117(2) 0.0424(9) 0.0509(10) -0.0306(10) -0.0186(10) -0.0041(7) O6 0.0922(14) 0.0463(9) 0.0507(9) -0.0289(9) -0.0214(9) -0.0070(7) N1 0.0363(7) 0.0303(7) 0.0354(7) -0.0087(6) -0.0080(6) -0.0042(5) N2 0.0487(9) 0.0285(7) 0.0442(8) -0.0117(6) -0.0054(7) -0.0115(6) N3 0.0367(7) 0.0344(7) 0.0345(7) -0.0089(6) -0.0070(6) -0.0059(5) C1 0.0401(9) 0.0393(10) 0.0465(10) -0.0053(8) -0.0070(8) -0.0060(8) C2 0.0352(9) 0.0596(13) 0.0496(11) -0.0103(9) -0.0027(8) -0.0050(9) C3 0.0391(9) 0.0557(12) 0.0526(11) -0.0215(9) -0.0122(8) 0.0075(9) C4 0.0452(10) 0.0371(9) 0.0504(10) -0.0172(8) -0.0153(8) 0.0007(8) C5 0.0390(8) 0.0323(8) 0.0358(8) -0.0109(7) -0.0138(7) -0.0025(6) C6 0.0413(9) 0.0322(8) 0.0300(7) -0.0051(7) -0.0084(7) -0.0041(6) C7 0.0525(11) 0.0360(10) 0.0473(10) 0.0005(9) -0.0095(9) -0.0065(8) C8 0.0425(11) 0.0567(13) 0.0483(11) 0.0065(9) -0.0106(9) -0.0085(9) C9 0.0363(10) 0.0700(14) 0.0469(11) -0.0093(10) -0.0096(8) -0.0069(10) C10 0.0412(10) 0.0501(11) 0.0429(10) -0.0154(8) -0.0075(8) -0.0067(8) C11 0.0435(9) 0.0352(9) 0.0468(10) -0.0105(7) -0.0147(8) -0.0094(7) C12 0.073(2) 0.0598(15) 0.067(2) -0.0330(13) -0.0244(13) -0.0140(12) C13 0.0369(8) 0.0354(8) 0.0368(8) -0.0123(7) -0.0085(7) -0.0010(6) C14 0.0553(14) 0.0550(14) 0.0550(13) -0.0016(11) -0.0234(11) 0.0014(10) 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 Cu O1 . 1.9654(14) yes Cu O3 . 1.9669(14) yes Cu N1 . 1.9742(15) yes Cu N3 . 1.995(2) yes Cu O2 . 2.4824(15) yes Cu O4 . 2.690(2) yes O1 C11 . 1.267(2) yes O2 C11 . 1.239(3) yes O3 C13 . 1.279(2) yes O4 C13 . 1.233(2) yes N1 C5 . 1.342(2) ? N1 C1 . 1.350(2) ? N2 C5 . 1.374(2) ? N2 C6 . 1.380(2) ? N3 C6 . 1.342(2) ? N3 C10 . 1.360(2) ? C1 C2 . 1.369(3) ? C2 C3 . 1.392(3) ? C3 C4 . 1.363(3) ? C4 C5 . 1.397(3) ? C6 C7 . 1.398(3) ? C7 C8 . 1.366(3) ? C8 C9 . 1.393(4) ? C9 C10 . 1.359(3) ? C11 C12 . 1.503(3) ? C13 C14 . 1.500(3) ? _cod_database_code 2007793