#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200318.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_2200318
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m251
_journal_page_last  m252
_publ_section_title
;
Bisaquabis(8-hydroxyquinolinato-N,O)copper(II)
;
_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'
  'Saishu, Hiroko'
_chemical_formula_moiety  'C18 H16 Cu N2 O4'
_chemical_formula_sum  'C18 H16 Cu N2 O4'
_chemical_formula_iupac  '[Cu (C9 H6 N1 O1)2 (H 2O)2]'
_chemical_formula_weight  387.88
_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  11.425(3)
_cell_length_b  5.542(3)
_cell_length_c  12.950(4)
_cell_angle_alpha  90
_cell_angle_beta  106.39(2)
_cell_angle_gamma  90
_cell_volume  786.7(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.637
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
  Cu1  .0000  .0000  .0000  .0258(2) Uani d S 1.00 . . Cu
  O1  .07900(10)
  .2427(2)  -.06860(10)
  .0295(3) Uani d . 1.00 . . O
  O2  -.16340(10)
  .2844(3)  .0027(2)  .0462(4) Uani d . 1.00 . . O
  N1  -.07950(10)
  -.1042(3)  -.15260(10)
  .0272(3) Uani d . 1.00 . . N
  C1  -.1564(2)  -.2821(4)  -.1911(2)  .0336(4) Uani d . 1.00 . . C
  C2  -.2040(2)  -.3229(4)  -.3026(2)  .0411(5) Uani d . 1.00 . . C
  C3  -.1695(2)  -.1795(4)  -.3732(2)  .0398(5) Uani d . 1.00 . . C
  C4  -.0415(2)  .1698(5)  -.4012(2)  .0405(5) Uani d . 1.00 . . C
  C5  .0422(2)  .3417(5)  -.3551(2)  .0430(5) Uani d . 1.00 . . C
  C6  .0851(2)  .3710(4)  -.2429(2)  .0378(5) Uani d . 1.00 . . C
  C7  .0439(2)  .2251(4)  -.1743(2)  .0279(4) Uani d . 1.00 . . C
  C8  -.0428(2)  .0403(4)  -.2221(2)  .0265(4) Uani d . 1.00 . . C
  C9  -.0851(2)  .0120(3)  -.3353(2)  .0323(5) Uani d . 1.00 . . C
  H1  -.1804  -.3856  -.1422  .0403 Uiso calc . 1.00 . . H
  H2  -.2601  -.4508  -.3281  .0493 Uiso calc . 1.00 . . H
  H3  -.2017  -.2065  -.4484  .0478 Uiso calc . 1.00 . . H
  H4  -.0703  .1566  -.4774  .0486 Uiso calc . 1.00 . . H
  H5  .0727  .4449  -.4001  .0516 Uiso calc . 1.00 . . H
  H6  .1433  .4933  -.2139  .0453 Uiso calc . 1.00 . . H
  H7  -.2442  .2862  -.0254  .0506 Uiso calc . 1.00 . . H
  H8  -.1391  .4104  .0244  .0564 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
  Cu1  .0264(2)  .0266(2)  .0232(2)  -.00750(10)
  .0049(2)  -.00160(10)
  O1  .0304(7)  .0288(7)  .0276(7)  -.0094(6)  .0053(5)  -.0012(6)
  O2  .0295(8)  .0287(8)  .0760(10)
  .0010(6)  .0078(7)  -.0094(8)
  N1  .0231(7)  .0288(9)  .0276(8)  -.0007(6)  .0038(6)  -.0025(7)
  C1  .0322(10)  .0310(10)
  .0360(10)
  -.0047(8)  .0067(8)  -.0032(8)
  C2  .0360(10)
  .0410(10)
  .0410(10)
  -.0069(9)  .0014(9)  -.0126(10)
  C3  .0370(10)
  .0450(10)
  .0320(10)
  -.0002(9)  .0010(8)  -.0097(9)
  C4  .0450(10)
  .0490(10)
  .0273(10)  .0080(10)
  .0092(9)  .0027(9)
  C5  .0440(10)
  .0510(10)
  .0370(10)
  .0010(10)
  .0151(10)  .0120(10)
  C6  .0360(10)
  .0410(10)
  .0360(10)
  -.0061(9)  .0098(9)  .0038(9)
  C7  .0243(9)  .0274(9)  .0311(9)  .0014(7)  .0063(7)  .0002(8)
  C8  .0245(9)  .0273(9)  .0269(10)  .0029(7)  .0057(8)  -.0013(7)
  C9  .0300(10)
  .0370(10)
  .0270(10)
  .0070(7)  .0048(9)  -.0027(7)
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 O1 . . 1.966(2) yes
  Cu1 O2 . . 2.451(2) yes
  Cu1 N1 . . 2.013(2) yes
  O1 C7 . . 1.318(2) yes
  O2 H7 . .  .892 no
  O2 H8 . .  .775 no
  N1 C1 . . 1.321(3) yes
  N1 C8 . . 1.357(3) yes
  C1 C2 . . 1.411(3) yes
  C1 H1 . .  .950 no
  C2 C3 . . 1.351(4) yes
  C2 H2 . .  .950 no
  C3 C9 . . 1.425(3) yes
  C3 H3 . .  .950 no
  C4 C5 . . 1.363(3) yes
  C4 C9 . . 1.408(4) yes
  C4 H4 . .  .950 no
  C5 C6 . . 1.405(3) yes
  C5 H5 . .  .950 no
  C6 C7 . . 1.378(3) yes
  C6 H6 . .  .950 no
  C7 C8 . . 1.437(3) yes
  C8 C9 . . 1.417(3) yes
_cod_database_code 2200318