#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010693.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_2010693 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 305 _journal_page_last 307 _publ_section_title ; Copper(II) and zinc(II) complexes of pyridine-2,6-dicarboxylic acid ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name 'Okabe, Nobuo ' 'Oya, Naomi' _chemical_formula_moiety 'C14 H8 N2 O8 Zn, 3H2 O' _chemical_formula_sum 'C14 H14 N2 O11 Zn' _chemical_formula_iupac '[Zn (C7 H4 N O4 )2 ] , 3H2 O' _chemical_formula_weight 451.65 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, 1/2+y, -z' ' -x, -y, -z' '1/2+x,1/2-y,z' _cell_length_a 13.765(2) _cell_length_b 10.052(2) _cell_length_c 14.060(2) _cell_angle_alpha 90 _cell_angle_beta 116.554(8) _cell_angle_gamma 90 _cell_volume 1740.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.724 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_calc_attached_atom Zn1 .73609(3) .00684(3) .74961(2) .0439 Uij ? ? O1 .9084(2) .0566(2) .7625(2) .0497 Uij ? ? O2 1.0634(2) .1557(2) .8743(2) .0551 Uij ? ? O3 .6093(2) .0335(2) .9603(2) .0524 Uij ? ? O4 .6263(2) -.0066(2) .8126(2) .0492 Uij ? ? O5 .7837(2) -.2164(2) .77690(10) .0492 Uij ? ? O6 .7773(2) -.3978(2) .6819(2) .0574 Uij ? ? O7 .5726(2) .2270(3) .4784(2) .0831 Uij ? ? O8 .6661(2) .1733(2) .6505(2) .0548 Uij ? ? O9 .8895(2) .4764(2) .8470(2) .0590 Uij ? ? O10 1.1359(2) .1109(2) .7460(2) .0691 Uij ? ? O11 1.0102(6) .0471(7) .3932(7) .2842 Uij ? ? N1 .8236(2) .0860(2) .8946(2) .0346 Uij ? ? N2 .6831(2) -.0739(2) .6044(2) .0370 Uij ? ? C1 .9233(2) .1353(3) .9266(2) .0370 Uij ? ? C2 .9770(2) .1990(3) 1.0228(2) .0445 Uij ? ? C3 .9255(2) .2104(3) 1.0870(2) .0508 Uij ? ? C4 .8218(2) .1592(3) 1.0535(2) .0454 Uij ? ? C5 .7732(2) .0971(3) .9556(2) .0357 Uij ? ? C6 .9662(2) .1132(3) .8465(2) .0401 Uij ? ? C7 .6597(2) .0363(3) .9065(2) .0407 Uij ? ? C8 .6973(2) -.2019(3) .5898(2) .0402 Uij ? ? C9 .6608(2) -.2552(4) .4888(2) .0543 Uij ? ? C10 .6073(3) -.1725(4) .4029(2) .0614 Uij ? ? C11 .5923(2) -.0415(4) .4180(2) .0565 Uij ? ? C12 .6316(2) .0071(3) .5217(2) .0434 Uij ? ? C13 .7580(2) -.2749(3) .6927(2) .0413 Uij ? ? C14 .6220(2) .1490(3) .5509(3) .0524 Uij ? ? H1 1.0478 .2345 1.0445 .0534 Uij ? ? H2 .9612 .2529 1.1542 .0605 Uij ? ? H3 .7852 .1668 1.0967 .0541 Uij ? ? H4 1.0849 .1276 .8118 .0748 Uij ? ? H5 .6725 -.3463 .4790 .0644 Uij ? ? H6 .5806 -.2069 .3328 .0733 Uij ? ? H7 .5559 .0160 .3589 .0678 Uij ? ? H8 .8210 -.4484 .7525 .0748 Uij ? ? H9 .8730 .4925 .8990 .0748 Uij ? ? H10 .9642 .4709 .8818 .0748 Uij ? ? H11 1.1573 .1971 .7223 .0748 Uij ? ? H12 1.1108 .0370 .7069 .0748 Uij ? ? H13 .9851 .0204 .4419 .0748 Uij ? ? H14 .9683 .1086 .3174 .0748 Uij ? ? 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 Zn1 .0425(2) .0522(2) .0322(2) -.00280(10) .01240(10) -.00550(10) O1 .0430(10) .0630(10) .0460(10) -.0064(10) .0229(9) -.0070(10) O2 .0410(10) .0600(10) .0700(10) -.0106(10) .0290(10) -.0100(10) O3 .0470(10) .0690(10) .0490(10) -.0063(10) .0288(10) -.0030(10) O4 .0386(10) .0670(10) .0400(10) -.0126(10) .0160(8) -.0096(9) O5 .0540(10) .0500(10) .0340(10) .0037(9) .0109(9) .0001(9) O6 .0700(10) .0490(10) .0520(10) .0120(10) .0270(10) -.0010(10) O7 .085(2) .084(2) .078(2) .031(2) .034(2) .043(2) O8 .0550(10) .0480(10) .0600(10) .0057(10) .0250(10) .0050(10) O9 .0460(10) .074(2) .0540(10) .0140(10) .0200(10) .0100(10) O10 .077(2) .0590(10) .097(2) -.0050(10) .0610(10) -.0050(10) O11 .197(6) .190(5) .460(10) -.077(5) .141(7) -.205(7) N1 .0340(10) .0340(10) .0330(10) -.0006(9) .0123(8) -.0012(9) N2 .0290(10) .0510(10) .0280(10) .0000(10) .0110(8) .0031(10) C1 .0330(10) .0320(10) .0400(10) .0000(10) .0110(10) .0010(10) C2 .0360(10) .039(2) .048(2) -.0040(10) .0100(10) -.0030(10) C3 .054(2) .051(2) .0390(10) -.0060(10) .0130(10) -.0150(10) C4 .049(2) .045(2) .0410(10) -.0010(10) .0190(10) -.0050(10) C5 .0350(10) .0350(10) .0360(10) .0010(10) .0150(10) .0010(10) C6 .0350(10) .0370(10) .046(2) .0020(10) .0170(10) .0010(10) C7 .0360(10) .0430(10) .0410(10) .0000(10) .0160(10) .0010(10) C8 .0320(10) .053(2) .0350(10) -.0030(10) .0150(10) -.0050(10) C9 .048(2) .071(2) .042(2) -.003(2) .0200(10) -.0120(10) C10 .055(2) .094(3) .034(2) -.006(2) .0180(10) -.014(2) C11 .0360(10) .098(3) .0310(10) .000(2) .0110(10) .014(2) C12 .0290(10) .065(2) .0350(10) .0030(10) .0140(10) .0120(10) C13 .0340(10) .049(2) .0410(10) .0020(10) .0160(10) .0010(10) C14 .038(2) .066(2) .054(2) .0100(10) .0220(10) .021(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 O1 ? ? 2.350(2) yes Zn1 O4 ? ? 2.070(2) yes Zn1 O5 ? ? 2.321(2) yes Zn1 O8 ? ? 2.115(2) yes Zn1 N1 ? ? 2.011(2) yes Zn1 N2 ? ? 2.007(2) yes O1 C6 ? ? 1.230(3) no O2 C6 ? ? 1.287(3) no O3 C7 ? ? 1.235(3) no O4 C7 ? ? 1.264(3) no O5 C13 ? ? 1.224(3) no O6 C13 ? ? 1.286(3) no O7 C14 ? ? 1.223(4) no O8 C14 ? ? 1.277(4) no N1 C1 ? ? 1.334(3) no N1 C5 ? ? 1.327(3) no N2 C8 ? ? 1.331(4) no N2 C12 ? ? 1.334(3) no C1 C2 ? ? 1.376(4) no C1 C6 ? ? 1.504(4) no C2 C3 ? ? 1.379(4) no C3 C4 ? ? 1.387(4) no C4 C5 ? ? 1.381(4) no C5 C7 ? ? 1.525(4) no C8 C9 ? ? 1.385(4) no C8 C13 ? ? 1.499(4) no C9 C10 ? ? 1.378(5) no C10 C11 ? ? 1.365(5) no C11 C12 ? ? 1.397(4) no C12 C14 ? ? 1.506(4) no