#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008887.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_2008887 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1470 _journal_page_last 1472 _publ_section_title ; A maleato-bridged dinuclear bipyridine-containing zinc(II) complex ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Zhang, Cungen' 'Yu, Kaibei' 'Wu, Dan' 'Zhao, Chengxue' _chemical_formula_moiety 'C28 H28 N4 O12 Zn2' _chemical_formula_sum 'C28 H28 N4 O12 Zn2 ' _chemical_formula_iupac '[Zn2(C4H2O4)2(C10H8N2)2(H2O)2] , 2H2O' _chemical_formula_weight 743.28 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 14.485(2) _cell_length_b 10.804(2) _cell_length_c 19.567(3) _cell_angle_alpha 90.00 _cell_angle_beta 103.280(10) _cell_angle_gamma 90.00 _cell_volume 2980.3(8) _cell_formula_units_Z 4 _cell_measurement_temperature 290(2) _exptl_crystal_density_diffrn 1.657 _exptl_crystal_density_meas 1.66 _diffrn_ambient_temperature 17(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 _atom_site_type_symbol Zn 0.213764(14) 0.43712(2) 0.411050(10) 0.02689(8) Uani Zn O1 0.10902(9) 0.35470(12) 0.44723(6) 0.0323(3) Uani O O2 0.11982(11) 0.45332(12) 0.54962(7) 0.0412(3) Uani O O3 0.17220(9) 0.16823(12) 0.56605(7) 0.0358(3) Uani O O4 0.09153(10) 0.01695(13) 0.60204(8) 0.0470(4) Uani O O5 0.26005(13) 0.54646(14) 0.50282(8) 0.0382(3) Uani O O6 0.09053(13) 0.0745(2) 0.41052(9) 0.0434(4) Uani O N1 0.16619(11) 0.35759(15) 0.31002(8) 0.0306(3) Uani N N2 0.17242(11) 0.59258(14) 0.34669(8) 0.0307(3) Uani N C1 0.1654(2) 0.2358(2) 0.29637(10) 0.0394(5) Uani C H1 0.1891(2) 0.1811(2) 0.33287(10) 0.047 Uiso H C2 0.1302(2) 0.1894(2) 0.22973(11) 0.0488(6) Uani C H2 0.1294(2) 0.1046(2) 0.22157(11) 0.059 Uiso H C3 0.0968(2) 0.2696(2) 0.17616(11) 0.0517(6) Uani C H3 0.0734(2) 0.2400(2) 0.13087(11) 0.062 Uiso H C4 0.0978(2) 0.3954(2) 0.18937(10) 0.0453(5) Uani C H4 0.0749(2) 0.4513(2) 0.15332(10) 0.054 Uiso H C5 0.13358(13) 0.4365(2) 0.25756(9) 0.0308(4) Uani C C6 0.13941(13) 0.5692(2) 0.27762(9) 0.0305(4) Uani C C7 0.1143(2) 0.6642(2) 0.22937(11) 0.0445(5) Uani C H7 0.0924(2) 0.6469(2) 0.18184(11) 0.053 Uiso H C8 0.1222(2) 0.7852(2) 0.25307(12) 0.0512(6) Uani C H8 0.1055(2) 0.8503(2) 0.22154(12) 0.061 Uiso H C9 0.1550(2) 0.8087(2) 0.32343(12) 0.0497(6) Uani C H9 0.1601(2) 0.8894(2) 0.34035(12) 0.060 Uiso H C10 0.1803(2) 0.7097(2) 0.36851(11) 0.0391(5) Uani C H10 0.2038(2) 0.7255(2) 0.41605(11) 0.047 Uiso H C11 0.08536(13) 0.3742(2) 0.50509(9) 0.0295(4) Uani C C12 0.00345(13) 0.3007(2) 0.51745(10) 0.0327(4) Uani C H12 -0.05641(13) 0.3357(2) 0.50224(10) 0.039 Uiso H C13 0.00739(13) 0.1908(2) 0.54787(10) 0.0339(4) Uani C H13 -0.04929(13) 0.1560(2) 0.55317(10) 0.041 Uiso H C14 0.09580(13) 0.1191(2) 0.57411(9) 0.0307(4) Uani C H5A 0.216(2) 0.525(3) 0.5227(14) 0.074(10) Uiso H H5B 0.3013(17) 0.514(2) 0.5210(12) 0.040(8) Uiso H H6A 0.0936(19) 0.139(2) 0.4210(14) 0.057(9) Uiso H H6B 0.0332(17) 0.050(2) 0.4031(12) 0.051(7) Uiso 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 Zn 0.03134(13) 0.02562(12) 0.02281(11) 0.00191(10) 0.00437(8) 0.00283(9) O1 0.0373(7) 0.0354(7) 0.0246(6) -0.0062(6) 0.0081(6) -0.0009(5) O2 0.0530(9) 0.0358(8) 0.0382(8) -0.0048(7) 0.0177(7) -0.0087(6) O3 0.0300(7) 0.0332(7) 0.0429(8) 0.0033(6) 0.0057(6) 0.0054(6) O4 0.0492(9) 0.0356(8) 0.0542(9) 0.0033(7) 0.0076(7) 0.0181(7) O5 0.0413(9) 0.0365(8) 0.0338(7) -0.0013(8) 0.0025(7) -0.0006(7) O6 0.0450(9) 0.0385(9) 0.0457(9) -0.0010(8) 0.0083(7) 0.0008(8) N1 0.0364(9) 0.0317(8) 0.0241(8) -0.0006(7) 0.0075(7) 0.0013(6) N2 0.0361(9) 0.0284(8) 0.0285(8) 0.0036(7) 0.0093(7) 0.0032(6) C1 0.0553(13) 0.0312(10) 0.0340(11) -0.0057(10) 0.0146(10) 0.0010(9) C2 0.0648(15) 0.0401(12) 0.0425(12) -0.0168(11) 0.0147(11) -0.0096(10) C3 0.0626(15) 0.0557(14) 0.0334(11) -0.0192(12) 0.0038(11) -0.0105(11) C4 0.0519(13) 0.0526(13) 0.0272(10) -0.0066(11) 0.0000(9) 0.0022(9) C5 0.0286(9) 0.0387(10) 0.0256(9) -0.0017(9) 0.0072(7) 0.0028(8) C6 0.0302(9) 0.0345(10) 0.0274(9) 0.0027(8) 0.0081(7) 0.0050(8) C7 0.0561(14) 0.0461(13) 0.0321(11) 0.0107(11) 0.0119(10) 0.0109(9) C8 0.070(2) 0.0395(12) 0.0472(13) 0.0170(12) 0.0190(12) 0.0192(10) C9 0.072(2) 0.0308(11) 0.0519(13) 0.0087(11) 0.0265(12) 0.0047(10) C10 0.0538(13) 0.0316(11) 0.0342(10) 0.0048(9) 0.0149(9) 0.0009(8) C11 0.0333(10) 0.0243(9) 0.0310(9) 0.0070(8) 0.0075(8) 0.0048(8) C12 0.0285(9) 0.0344(10) 0.0361(10) 0.0066(8) 0.0095(8) 0.0040(8) C13 0.0299(10) 0.0341(10) 0.0405(11) 0.0013(8) 0.0142(8) 0.0043(9) C14 0.0364(11) 0.0300(10) 0.0256(9) 0.0030(8) 0.0067(8) 0.0005(8) 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 Zn O3 7_556 1.9709(13) yes Zn O1 . 2.0223(13) yes Zn N2 . 2.1021(15) yes Zn N1 . 2.120(2) yes Zn O5 . 2.125(2) yes O1 C11 . 1.273(2) yes O2 C11 . 1.241(2) yes O3 C14 . 1.269(2) yes O3 Zn 7_556 1.9709(13) yes O4 C14 . 1.239(2) yes N1 C5 . 1.334(2) no N1 C1 . 1.342(2) no N2 C10 . 1.332(2) no N2 C6 . 1.350(2) no C1 C2 . 1.381(3) no C2 C3 . 1.360(3) no C3 C4 . 1.382(3) no C4 C5 . 1.389(3) no C5 C6 . 1.483(3) no C6 C7 . 1.386(3) no C7 C8 . 1.383(3) no C8 C9 . 1.373(3) no C9 C10 . 1.381(3) no C11 C12 . 1.492(3) no C12 C13 . 1.324(3) no C13 C14 . 1.484(3) no