#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010692.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_2010692
_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
;
loop_
_publ_author_name
  'Okabe, Nobuo '
  'Oya, Naomi'
_chemical_formula_moiety  'C14 H8 Cu N2 O8 , H2 O'
_chemical_formula_sum  'C14 H10 Cu N2 O9'
_chemical_formula_iupac  '[Cu (C7 H4 N O4 )2 ] , H2 O'
_chemical_formula_weight  413.80
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P n n a'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,  -y,  +z'
  '  +x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '1/2+x,  +y,  -z'
  '  -x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  7.903(4)
_cell_length_b  11.068(4)
_cell_length_c  17.053(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1491.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.843
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
  Cu1  .7500  .0000  .31655(3)  .0263 Uij ? ?
  O1  .5177(4)  .2672(3)  .4344(2)  .0451 Uij ? ?
  O2  .6131(4)  .1509(3)  .3369(2)  .0360 Uij ? ?
  O3 1.0058(4)  .1062(3)  .2785(2)  .0394 Uij ? ?
  O4 1.1465(4)  .1373(3)  .1657(2)  .0389 Uij ? ?
  O5  .3744(4)  .2500  .2500  .0326 Uij ? ?
  N1  .7500  .0000  .4288(2)  .0246 Uij ? ?
  N2  .7500  .0000  .1987(2)  .0237 Uij ? ?
  C1  .6753(5)  .0911(4)  .4656(2)  .0266 Uij ? ?
  C2  .6743(5)  .0945(4)  .5470(2)  .0341 Uij ? ?
  C3  .7500  .0000  .5871(3)  .0398 Uij ? ?
  C4  .5947(5)  .1798(4)  .4105(2)  .0322 Uij ? ?
  C5  .8759(5)  .0510(4)  .1579(2)  .0272 Uij ? ?
  C6  .8771(5)  .0562(4)  .0765(2)  .0319 Uij ? ?
  C7  .7500  .0000  .0362(3)  .0340 Uij ? ?
  C8 1.0157(5)  .1019(4)  .2074(2)  .0302 Uij ? ?
  H1  .6239  .1670  .5786  .0439 Uij ? ?
  H2  .7500  .0000  .6432  .0439 Uij ? ?
  H3  .9602  .1082  .0485  .0439 Uij ? ?
  H4  .7500  .0000  -.0204  .0439 Uij ? ?
  H5 1.2395  .1705  .2018  .0439 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
  Cu1  .0290(3)  .0307(4)  .0192(3)  .0035(4)  .0000  .0000
  O1  .052(2)  .036(2)  .047(2)  .016(2)  -.001(2)  -.009(2)
  O2  .044(2)  .035(2)  .0290(10)
  .0120(10)
  -.0030(10)
  .0000(10)
  O3  .037(2)  .052(2)  .0290(10)
  -.016(2)  -.0050(10)
  .0060(10)
  O4  .0310(10)
  .051(2)  .035(2)  -.0110(10)
  .0010(10)
  .0020(10)
  O5  .021(2)  .043(2)  .034(2)  .0000  .0000  .006(2)
  N1  .026(2)  .030(2)  .018(2)  -.001(2)  .0000  .0000
  N2  .022(2)  .026(2)  .024(2)  .002(2)  .0000  .0000
  C1  .024(2)  .028(2)  .028(2)  -.002(2)  .000(2)  -.004(2)
  C2  .031(2)  .045(3)  .026(2)  -.003(2)  .000(2)  -.006(2)
  C3  .034(3)  .063(4)  .023(2)  -.007(4)  .0000  .0000
  C4  .027(2)  .036(2)  .034(2)  -.001(2)  -.001(2)  -.007(2)
  C5  .026(2)  .028(2)  .028(2)  .002(2)  .000(2)  -.001(2)
  C6  .029(2)  .041(2)  .026(2)  .005(2)  .006(2)  .005(2)
  C7  .034(3)  .048(3)  .020(2)  .005(3)  .0000  .0000
  C8  .024(2)  .032(2)  .035(2)  -.004(2)  -.004(2)  .005(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
  Cu1 O2 ? ? 2.019(3) yes
  Cu1 O3 ? ? 2.427(3) yes
  Cu1 N1 ? ? 1.914(4) yes
  Cu1 N2 ? ? 2.009(4) yes
  Cu1 O2 ? 2_655 2.019(3) no
  Cu1 O3 ? 2_655 2.427(3) no
  O1 C4 ? ? 1.213(5) no
  O2 C4 ? ? 1.303(4) no
  O3 C8 ? ? 1.216(5) no
  O4 C8 ? ? 1.314(5) no
  N1 C1 ? ? 1.327(4) no
  N1 C1 ? 2_655 1.327(4) no
  N2 C5 ? ? 1.339(4) no
  N2 C5 ? 2_655 1.339(4) no
  C1 C2 ? ? 1.388(5) no
  C1 C4 ? ? 1.501(6) no
  C2 C3 ? ? 1.385(5) no
  C5 C6 ? ? 1.390(5) no
  C5 C8 ? ? 1.500(5) no
  C6 C7 ? ? 1.366(5) no