#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012773.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_2012773
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m323
_journal_page_last  m324
_publ_section_title
;
Aqua(4,4'-oxydibenzoato-\kO)cadmium(II)
;
loop_
_publ_author_name
  'Hu, Mao-Lin'
  'Gao, Peng'
  'Ng, Seik Weng'
_chemical_formula_moiety  'C14 H10 Cd O6'
_chemical_formula_sum  'C14 H10 Cd O6'
_chemical_formula_iupac  '[Cd (C14 H8 O5) (H2 O)]'
_chemical_formula_weight  386.62
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 2/a'
_symmetry_space_group_name_Hall  '-P 2ya'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y, -z'
  '-x, -y, -z'
  'x-1/2, -y, z'
_cell_length_a  7.307(3)
_cell_length_b  6.453(3)
_cell_length_c  14.423(8)
_cell_angle_alpha  90.00
_cell_angle_beta  101.83(3)
_cell_angle_gamma  90.00
_cell_volume  665.6(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.929
_diffrn_ambient_temperature  298(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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cd1 0.2500 0.65799(3) 0.0000 0.02996(8) Uani d S 1 . . Cd
  O1 0.4021(3) 0.5911(4) 0.14480(10)
  0.0516(5) Uani d . 1 . . O
  O2 0.4801(3) 0.3173(3) 0.06950(10)
  0.0387(4) Uani d . 1 . . O
  O3 0.7500 0.0281(4) 0.5000 0.0396(5) Uani d S 1 . . O
  O1W 0.2500 1.0036(4) 0.0000 0.0690(10)
  Uani d SD 1 . . O
  C1 0.4729(3) 0.4141(4) 0.1457(2) 0.0330(4) Uani d . 1 . . C
  C2 0.5458(3) 0.3144(3) 0.2398(2) 0.0302(4) Uani d . 1 . . C
  C3 0.6278(3) 0.1179(4) 0.2457(2) 0.0333(4) Uani d . 1 . . C
  C4 0.6979(3) 0.0275(4) 0.33340(10)
  0.0331(4) Uani d . 1 . . C
  C5 0.6837(3) 0.1336(3) 0.4158(2) 0.0315(4) Uani d . 1 . . C
  C6 0.5988(4) 0.3267(4) 0.4109(2) 0.0384(5) Uani d . 1 . . C
  C7 0.5304(3) 0.4173(4) 0.3231(2) 0.0353(5) Uani d . 1 . . C
  H1W 0.342(2) 1.081(3) 0.025(2) 0.060(10)
  Uiso d D 1 . . H
  H3 0.6356 0.0469 0.1906 0.040 Uiso calc R 1 . . H
  H4 0.7538 -0.1026 0.3370 0.040 Uiso calc R 1 . . H
  H6 0.5877 0.3954 0.4662 0.046 Uiso calc R 1 . . H
  H7 0.4740 0.5470 0.3199 0.042 Uiso calc R 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
  Cd1 0.03790(10)
  0.02710(10)
  0.02370(10)
  0.000 0.00350(10)
  0.000
  O1 0.0580(10)
  0.0600(10)
  0.0360(10)
  0.0270(10)
  0.0060(10)
  0.0140(10)
  O2 0.0440(10)
  0.0470(10)
  0.0230(10)
  -0.0130(10)
  0.0020(10)
  0.0020(10)
  O3 0.0570(10)
  0.0360(10)
  0.0200(10)
  0.000 -0.0060(10)
  0.000
  O1W 0.059(2) 0.0250(10)
  0.104(3) 0.000 -0.027(2) 0.000
  C1 0.0270(10)
  0.0430(10)
  0.0270(10)
  0.0000(10)
  0.0020(10)
  0.0080(10)
  C2 0.0280(10)
  0.0370(10)
  0.0240(10)
  0.0030(10)
  0.0010(10)
  0.0020(10)
  C3 0.0400(10)
  0.0370(10)
  0.0220(10)
  0.0030(10)
  0.0050(10)
  -0.0040(10)
  C4 0.0400(10)
  0.0330(10)
  0.0240(10)
  0.0060(10)
  0.0010(10)
  0.0000(10)
  C5 0.0330(10)
  0.0380(10)
  0.0200(10)
  0.0010(10)
  -0.0010(10)
  0.0010(10)
  C6 0.0430(10)
  0.0460(10)
  0.0240(10)
  0.0090(10)
  0.0020(10)
  -0.0060(10)
  C7 0.0370(10)
  0.0360(10)
  0.0300(10)
  0.0090(10)
  0.0020(10)
  -0.0020(10)
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
  Cd1 O1 . 2.198(2) yes
  Cd1 O2 3_665 2.394(2) yes
  Cd1 O1W . 2.231(3) yes
  O1 C1 . 1.253(3) no
  O2 C1 . 1.275(3) no
  O3 C5 . 1.389(2) no
  C1 C2 . 1.497(3) no
  C2 C7 . 1.398(3) no
  C2 C3 . 1.397(3) no
  C3 C4 . 1.392(3) no
  C4 C5 . 1.394(3) no
  C5 C6 . 1.387(3) no
  C6 C7 . 1.391(3) no
  O1W H1W . 0.850(10)
  no
  C3 H3 . 0.93 no
  C4 H4 . 0.93 no
  C6 H6 . 0.93 no
  C7 H7 . 0.93 no