#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008249.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_2008249
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  356
_journal_page_last  358
_publ_section_title
;
Lead(II) oxydiacetate hydrate
;
loop_
_publ_author_name
  'Norberg, Stefan'
  'Svensson, G\"oran'
  'Albertsson, J\"orgen'
_chemical_formula_moiety  'C4 H6 O6 Pb'
_chemical_formula_sum  'C4 H6 O6 Pb'
_chemical_formula_structural  'Pb (C4 H4 O5)(H2 O)'
_chemical_formula_iupac  '[Pb (C4 H4 O5) (H2 O)]'
_chemical_formula_weight  357.28
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  '+x  ,+y  ,+z  '
  '+x+1/2,-y+1/2,-z+1/2'
  '-x  ,+y+1/2,-z  '
  '-x+1/2,-y  ,+z+1/2'
  '-x  ,-y  ,-z  '
  '-x+1/2,+y+1/2,+z+1/2'
  '+x  ,-y+1/2,+z  '
  '+x+1/2,+y  ,-z+1/2'
_cell_length_a  6.9403(5)
_cell_length_b  9.9480(7)
_cell_length_c  9.5931(7)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  662.33(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.583
_diffrn_ambient_temperature  293(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_adp_type
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Pb1 0.26026(6) 0.25 0.61467(5) 0.0189(3) Uani 1 . Pb
  O1 0.3837(14) 0.25 0.3638(11) 0.027(2) Uani 1 . O
  O4 -0.0763(14) 0.25 0.5373(13) 0.042(3) Uani 1 . O
  H3 -0.1291 0.3422 0.5030 0.014 Uiso 1 . H
  C1a 0.441(4) 0.386(3) 0.311(3) 0.022(4) Uiso 0.44(3) a C
  H1a 0.4266 0.3854 0.2124 0.014 Uiso 0.44(3) a H
  H2a 0.5704 0.3881 0.3264 0.014 Uiso 0.44(3) a H
  C2a 0.344(4) 0.493(3) 0.391(3) 0.018(3) Uiso 0.44(3) a C
  O2a 0.247(3) 0.470(3) 0.491(3) 0.027(3) Uiso 0.44(3) a O
  O3a 0.376(3) 0.6104(18) 0.343(2) 0.022(3) Uiso 0.44(3) a O
  C1b 0.475(3) 0.363(2) 0.309(2) 0.014(3) Uiso 0.56(3) b C
  H1b 0.4607 0.3577 0.2148 0.014 Uiso 0.56(3) b H
  H2b 0.6044 0.3679 0.3288 0.014 Uiso 0.56(3) b H
  C2b 0.374(3) 0.486(2) 0.360(2) 0.016(3) Uiso 0.56(3) b C
  O2b 0.251(2) 0.475(2) 0.459(2) 0.026(3) Uiso 0.56(3) b O
  O3b 0.426(2) 0.5955(15) 0.3013(19) 0.025(3) Uiso 0.56(3) b O
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
  Pb1 0.0227(3) 0.0143(3) 0.0196(4) 0.000 0.0016(2) 0.000
  O1 0.029(5) 0.017(5) 0.034(6) 0.000 0.009(4) 0.000
  O4 0.022(5) 0.068(9) 0.037(7) 0.000 -0.004(4) 0.000
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
  Pb1 O1 . . 2.554(10) yes
  Pb1 O4 . . 2.451(10) yes
  Pb1 O2a . . 2.49(3) yes
  Pb1 O2a . 7_555 2.49(3) no
  Pb1 O3a . 4_565 2.76(2) yes
  Pb1 O3a . 6_545 2.76(2) no
  Pb1 O3a . 3_646 2.91(2) yes
  Pb1 O3a . 5_666 2.91(2) no
  O1 C1a . 7_555 1.49(3) no
  O1 C1a . . 1.49(3) no
  O4 H3 . . 1.041(5) no
  O4 H3 . 7_555 1.041(5) no
  C1a H2a . . 0.91(3) no
  C1a H1a . . 0.95(3) no
  C1a C2a . . 1.47(4) no
  C2a O3a . . 1.28(3) no
  C2a O2a . . 1.19(3) no
  O3a Pb1 . 4_564 2.76(2) no
  O3a Pb1 . 3_656 2.91(2) no
  Pb1 O2b . . 2.69(2) yes
  Pb1 O2b . 7_555 2.69(2) no
  Pb1 O3b . 4_565 2.689(13) yes
  Pb1 O3b . 6_545 2.689(13) no
  Pb1 O3b . 3_646 2.787(14) yes
  Pb1 O3b . 5_666 2.787(14) no
  O1 C1b . 7_555 1.40(2) no
  O1 C1b . . 1.40(2) no
  O4 H3 . . 1.041(5) no
  O4 H3 . 7_555 1.041(5) no
  C1b H2b . . 0.92(2) no
  C1b H1b . . 0.91(2) no
  C1b C2b . . 1.50(2) no
  C2b O3b . . 1.27(2) no
  C2b O2b . . 1.28(2) no
  O3b Pb1 . 4_564 2.689(13) no
  O3b Pb1 . 3_656 2.787(14) no
_cod_database_code 2008249