#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/29/2012997.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_2012997
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m506
_journal_page_last  m508
_publ_section_title
;
catena-Poly[[[aqua(2-methyl-4-oxo-4H-pyran-3-olato-\kO^3^,O^4^)copper(II)]-
\m-chloro] monohydrate]
;
_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'
_[local]_cod_cif_authors_sg_Hall '-P 2yab '
loop_
_publ_author_name
  'Odoko, Mamiko'
  'Yamamoto, Kyouta'
  'Okabe, Nobuo'
_chemical_formula_moiety  'C6 H7 Cl Cu O4, H2 O'
_chemical_formula_sum  'C6 H9 Cl Cu O5'
_chemical_formula_iupac  '[Cu (C6 H5 O3) Cl (H2 O)], H2 O'
_chemical_formula_weight  260.13
_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  7.163(2)
_cell_length_b  18.604(2)
_cell_length_c  7.357(2)
_cell_angle_alpha  90
_cell_angle_beta  113.38(2)
_cell_angle_gamma  90
_cell_volume  899.9(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.920
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
  Cl1 0.15307(8) 0.29022(3) 0.79480(7) 0.03190(10)
  Uani d . 1.00 . . Cl
  Cu1 0.29255(4) 0.180320(10)
  0.83113(3) 0.02541(9) Uani d . 1.00 . . Cu
  O1 0.1738(2) -0.01327(8) 0.3219(2) 0.0350(3) Uani d . 1.00 . . O
  O2 0.3677(2) 0.07854(7) 0.8616(2) 0.0333(3) Uani d . 1.00 . . O
  O3 0.1566(2) 0.15755(7) 0.5507(2) 0.0272(3) Uani d . 1.00 . . O
  O4W 0.4171(2) 0.18564(8) 1.1217(2) 0.0321(3) Uani d . 1.00 . . O
  O5W 0.7954(2) 0.23087(9) 1.3565(2) 0.0337(3) Uani d . 1.00 . . O
  C1 0.3117(3) 0.04790(10)
  0.6938(3) 0.0256(4) Uani d . 1.00 . . C
  C2 0.1949(3) 0.08910(10)
  0.5207(3) 0.0241(4) Uani d . 1.00 . . C
  C3 0.1290(3) 0.05720(10)
  0.3388(3) 0.0290(4) Uani d . 1.00 . . C
  C4 0.2865(3) -0.05180(10)
  0.4834(3) 0.0355(5) Uani d . 1.00 . . C
  C5 0.3568(3) -0.02460(10)
  0.6671(3) 0.0323(4) Uani d . 1.00 . . C
  C6 0.0068(4) 0.09060(10)
  0.1453(3) 0.0401(5) Uani d . 1.00 . . C
  H4 0.3168 -0.0993 0.4667 0.0426 Uiso calc . 1.00 . . H
  H4WA 0.369(4) 0.2120(10)
  1.175(4) 0.0385 Uiso d . 1.00 . . H
  H4WB 0.534(3) 0.1970(10)
  1.170(4) 0.0385 Uiso d . 1.00 . . H
  H5 0.4339 -0.0528 0.7754 0.0388 Uiso calc . 1.00 . . H
  H5WA 0.774(4) 0.2570(10)
  1.428(4) 0.0404 Uiso d . 1.00 . . H
  H5WB 0.895(3) 0.2090(10)
  1.420(4) 0.0404 Uiso d . 1.00 . . H
  H6A 0.0750 0.0843 0.0573 0.0481 Uiso calc . 1.00 . . H
  H6B -0.0093 0.1410 0.1635 0.0481 Uiso calc . 1.00 . . H
  H6C -0.1245 0.0681 0.0895 0.0481 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
  Cl1 0.0350(3) 0.0259(2) 0.0323(3) 0.0043(2) 0.0107(2) -0.0013(2)
  Cu1 0.03150(10)
  0.02230(10)
  0.01790(10)
  0.00096(9) 0.00490(10)
  -0.00092(8)
  O1 0.0450(9) 0.0291(7) 0.0298(8) -0.0012(7) 0.0137(7) -0.0091(6)
  O2 0.0474(8) 0.0248(7) 0.0204(7) 0.0026(6) 0.0057(6) 0.0014(5)
  O3 0.0329(7) 0.0226(6) 0.0194(6) 0.0030(6) 0.0033(5) -0.0014(5)
  O4W 0.0339(8) 0.0368(8) 0.0212(7) 0.0003(7) 0.0062(6) -0.0046(6)
  O5W 0.0308(8) 0.0438(9) 0.0219(7) 0.0024(7) 0.0055(6) -0.0027(6)
  C1 0.0278(9) 0.0231(9) 0.0247(9) -0.0012(7) 0.0091(8) 0.0013(7)
  C2 0.0250(9) 0.0230(9) 0.0225(9) 0.0002(7) 0.0073(7) 0.0006(7)
  C3 0.0320(10)
  0.0275(10) 0.0256(9) -0.0019(8) 0.0094(8) -0.0039(8)
  C4 0.0450(10)
  0.0219(9) 0.0420(10)
  0.0033(9) 0.0200(10)
  -0.0017(8)
  C5 0.0380(10)
  0.0235(9) 0.0330(10)
  0.0033(8) 0.0114(9) 0.0035(8)
  C6 0.0490(10)
  0.0430(10)
  0.0208(9) 0.0000(10)
  0.0067(9) -0.0029(9)
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
  Cl1 Cu1 . . 2.2445(6) yes
  Cl1 Cu1 . 4_455 2.7546(9) yes
  Cu1 O2 . . 1.9570(10)
  yes
  Cu1 O3 . . 1.9470(10)
  yes
  Cu1 O4W . . 1.9650(10)
  yes
  O1 C3 . . 1.367(3) no
  O1 C4 . . 1.348(2) no
  O2 C1 . . 1.272(2) yes
  O3 C2 . . 1.339(2) yes
  O4W H4WA . . 0.786(19) no
  O4W H4WB . . 0.798(19) no
  O5W H5WA . . 0.772(19) no
  O5W H5WB . . 0.79(2) no
  C1 C2 . . 1.437(2) no
  C1 C5 . . 1.418(3) no
  C2 C3 . . 1.365(3) no
  C3 C6 . . 1.480(3) no
  C4 C5 . . 1.340(3) no
  C4 H4 . . 0.930 no
  C5 H5 . . 0.930 no
  C6 H6A . . 0.960 no
  C6 H6B . . 0.960 no
  C6 H6C . . 0.960 no
_cod_database_code 2012997