#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012631.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_2012631 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m215 _journal_page_last m216 _publ_section_title ; A Lithium complex of pyridine-2,6-dicarboxylic acid ; loop_ _publ_author_name 'Odoko, Mamiko' 'Kusano, Ai' 'Oya, Naomi' 'Okabe, Nobuo' _chemical_formula_moiety 'C7 H6 Li1 N1 O5' _chemical_formula_sum 'C7 H6 Li1 N1 O5' _chemical_formula_iupac '[Li (C7 H4 N O4) H2 O]' _chemical_formula_weight 191.069 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/m' _symmetry_space_group_name_Hall '-P 2yb' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z -x,-y,-z x,1/2-y,z _cell_length_a 3.513(2) _cell_length_b 11.802(2) _cell_length_c 9.1910(10) _cell_angle_alpha 90 _cell_angle_beta 99.50(2) _cell_angle_gamma 90 _cell_volume 375.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.689 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 0.0873(7) 0.0743(2) 0.4201(2) 0.0298(7) Uani d . 1.00 . . O O2 0.2198(8) -0.0463(2) 0.2461(3) 0.0350(8) Uani d . 1.00 . . O O3 -0.3120(10) 0.2500 0.6018(3) 0.0277(9) Uani d S 1.00 . . O N1 0.1950(10) 0.2500 0.2711(4) 0.0190(9) Uani d S 1.00 . . N C1 0.2265(9) 0.1522(2) 0.2009(3) 0.0210(7) Uani d . 1.00 . . C C2 0.2884(10) 0.1484(3) 0.0563(4) 0.0255(8) Uani d . 1.00 . . C C3 0.322(2) 0.2500 -0.0158(5) 0.0280(10) Uani d S 1.00 . . C C4 0.1783(10) 0.0491(3) 0.2936(3) 0.0234(8) Uani d . 1.00 . . C Li1 0.127(3) 0.2500 0.4837(9) 0.033(2) Uani d S 1.00 . . Li H1 0.3052 0.0812 0.0095 0.0232 Uiso calc . 1.00 . . H H2 0.3393 0.2500 -0.1124 0.0482 Uiso calc S 1.00 . . H H3 -0.1908 0.0697 0.4100 0.0482 Uiso calc P 0.50 . . H H4 -0.2709 0.1999 0.6650 0.0482 Uiso calc . 1.00 . . 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 O1 0.050(2) 0.0130(10) 0.0290(10) -0.0030(10) 0.0150(10) 0.0006(9) O2 0.062(2) 0.0090(10) 0.0350(10) 0.0020(10) 0.0120(10) -0.0029(9) O3 0.042(2) 0.014(2) 0.028(2) 0.0000 0.0080(10) 0.0000 N1 0.030(2) 0.009(2) 0.019(2) 0.0000 0.0060(10) 0.0000 C1 0.0220(10) 0.0120(10) 0.028(2) 0.0010(10) 0.0040(10) -0.0010(10) C2 0.030(2) 0.019(2) 0.028(2) 0.0030(10) 0.0070(10) -0.0030(10) C3 0.034(3) 0.027(3) 0.023(2) 0.0000 0.006(2) 0.0000 C4 0.032(2) 0.013(2) 0.0250(10) 0.0000(10) 0.0050(10) 0.0000(10) Li1 0.045(5) 0.025(4) 0.031(4) 0.0000 0.011(4) 0.0000 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 O1 C4 . . 1.290(4) yes O1 Li1 . . 2.152(3) yes O1 H3 . . 0.967 no O2 C4 . . 1.225(4) yes O3 Li1 . . 2.030(10) yes O3 Li1 . 1_455 2.085(10) yes O3 H4 . . 0.825 no O3 H4 . 4_555 0.825 no N1 C1 . . 1.336(4) yes N1 C1 . 4_555 1.336(4) yes N1 Li1 . . 2.007(10) yes C1 C2 . . 1.382(5) yes C1 C4 . . 1.511(4) yes C2 C3 . . 1.385(4) yes C2 H1 . . 0.908 no C3 H2 . . 0.900 no