#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014710.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_2014710
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m119
_journal_page_last  m121
_publ_section_title
;
trans-Diaquabis(6-hydroxypicolinato-\k^2^N,O^2^)copper(II)
;
loop_
_publ_author_name
  '\;Seng\"ul, Abdurrahman'
  'B\"uy\"ukg\"ung\"or, Orhan'
_chemical_formula_moiety  'C12 H12 Cu N2 O8'
_chemical_formula_sum  'C12 H12 Cu N2 O8'
_chemical_formula_iupac  '[Cu (C6 H4 N O3)2 (H2 O)2]'
_chemical_formula_weight  375.78
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.1036(8)
_cell_length_b  7.2946(11)
_cell_length_c  8.5571(13)
_cell_angle_alpha  99.605(12)
_cell_angle_beta  92.776(12)
_cell_angle_gamma  113.758(11)
_cell_volume  340.98(9)
_cell_formula_units_Z  1
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.830
_diffrn_ambient_temperature  296
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
  C1 0.7474(4) 0.7411(3) 0.2894(3) 0.0343(5) Uani d . 1 . . C
  C2 0.8042(5) 0.8426(4) 0.1671(3) 0.0444(6) Uani d . 1 . . C
  H2 0.9631 0.9288 0.1607 0.053 Uiso calc R 1 . . H
  C3 0.6181(5) 0.8143(4) 0.0516(3) 0.0485(6) Uani d . 1 . . C
  H3 0.6518 0.8828 -0.0327 0.058 Uiso calc R 1 . . H
  C4 0.3873(5) 0.6863(4) 0.0628(3) 0.0450(6) Uani d . 1 . . C
  H4 0.2620 0.6656 -0.0139 0.054 Uiso calc R 1 . . H
  C5 0.3411(4) 0.5863(4) 0.1911(3) 0.0366(5) Uani d . 1 . . C
  C7 0.9332(4) 0.7592(3) 0.4209(3) 0.0360(5) Uani d . 1 . . C
  N1 0.5188(3) 0.6149(3) 0.3029(2) 0.0332(4) Uani d . 1 . . N
  O1 0.8470(3) 0.6545(3) 0.5285(2) 0.0425(4) Uani d . 1 . . O
  O2 1.1468(3) 0.8652(3) 0.4215(2) 0.0470(4) Uani d . 1 . . O
  O3 0.1154(3) 0.4588(3) 0.1990(2) 0.0488(4) Uani d . 1 . . O
  O4 0.4596(4) 0.8038(3) 0.6540(2) 0.0494(5) Uani d . 1 . . O
  Cu1 0.5000 0.5000 0.5000 0.03532(16) Uani d S 1 . . Cu
  H1A 0.361(7) 0.810(6) 0.598(5) 0.089(15) Uiso d . 1 . . H
  H1B 0.572(6) 0.893(5) 0.645(4) 0.058(10) Uiso d . 1 . . H
  H3A 0.112(5) 0.418(4) 0.277(3) 0.035(7) Uiso d . 1 . . 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
  C1 0.0315(11) 0.0350(12) 0.0364(11) 0.0144(10) 0.0047(9) 0.0061(9)
  C2 0.0403(13) 0.0443(13) 0.0478(14) 0.0130(11) 0.0113(11) 0.0177(11)
  C3 0.0562(16) 0.0535(15) 0.0413(13) 0.0230(13) 0.0123(12) 0.0221(11)
  C4 0.0484(14) 0.0532(14) 0.0361(12) 0.0240(12) -0.0020(10) 0.0112(10)
  C5 0.0349(12) 0.0387(12) 0.0350(11) 0.0156(10) -0.0004(9) 0.0051(9)
  C7 0.0293(11) 0.0343(11) 0.0431(12) 0.0129(10) 0.0042(9) 0.0053(9)
  N1 0.0294(9) 0.0345(9) 0.0337(9) 0.0120(8) 0.0017(7) 0.0061(7)
  O1 0.0291(8) 0.0486(9) 0.0453(9) 0.0095(7) -0.0007(7) 0.0165(7)
  O2 0.0295(9) 0.0473(10) 0.0598(11) 0.0098(8) 0.0060(8) 0.0156(8)
  O3 0.0335(9) 0.0597(11) 0.0448(10) 0.0098(8) -0.0061(7) 0.0173(9)
  O4 0.0474(11) 0.0452(11) 0.0539(11) 0.0157(10) 0.0072(10) 0.0149(9)
  Cu1 0.0246(2) 0.0405(3) 0.0360(2) 0.00662(17) 0.00005(15) 0.01435(16)
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
  C1 N1 . 1.351(3) ?
  C1 C2 . 1.360(3) ?
  C1 C7 . 1.509(3) ?
  C2 C3 . 1.393(4) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.360(4) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.396(3) ?
  C4 H4 . 0.9300 ?
  C5 O3 . 1.328(3) y
  C5 N1 . 1.336(3) ?
  C7 O2 . 1.218(3) y
  C7 O1 . 1.290(3) y
  N1 Cu1 . 1.9931(18) y
  O1 Cu1 . 1.9364(16) y
  O3 H3A . 0.78(3) ?
  O4 Cu1 . 2.491(2) y
  O4 H1A . 0.77(4) ?
  O4 H1B . 0.75(4) ?
  Cu1 O1 2_666 1.9364(16) ?
  Cu1 N1 2_666 1.9931(18) ?
_cod_database_code 2014710