#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007038.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_2007038
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  169
_journal_page_last  171
_publ_section_title
;
Intralayer Hydrogen Bonding in CdSeO~3~.H~2~O
;
loop_
_publ_author_name
  'B\"aumer, Ulrich'
  'Engelen, Bernward'
  'M\"uller, Holger'
_chemical_name_common  'Cadmium selenite monohydrate'
_chemical_formula_moiety  'CdSeO3,H2O'
_chemical_formula_sum  'H2 Cd O4 Se'
_chemical_formula_structural  'CdSeO3,H2O'
_chemical_formula_weight  257.38
_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, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  13.180(2)
_cell_length_b  5.8904(8)
_cell_length_c  5.0560(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  392.52(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.355
_exptl_crystal_density_meas  4.30
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0186
_refine_ls_wR_factor_obs  .0438
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cd  .27185(2)  .2500  .40234(5)  .01666(12) Uani d S 1 . Cd
  Se  .40643(3)  .7500  .48839(7)  .01405(13) Uani d S 1 . Se
  O1  .1357(3)  .2500  .6813(6)  .0290(7) Uani d S 1 . O
  O2  .3410(2)  .5330(3)  .6386(3)  .0196(4) Uani d . 1 . O
  O3  .3980(3)  .2500  .0846(6)  .0233(6) Uani d S 1 . O
  H  .389(4)  .137(8)  -.037(8)  .034(11) 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
  Cd  .0201(2)  .0172(2)  .0127(2)  .000  -.00231(8)  .000
  Se  .0123(2)  .0164(2)  .0135(2)  .000  -.00066(10)  .000
  O1  .029(2)  .045(2)  .0131(11)  .000  .0012(11)  .000
  O2  .0279(10)  .0141(8)  .0167(7)  -.0037(8)  .0037(7)  -.0009(7)
  O3  .025(2)  .025(2)  .0198(13)  .000  .0018(10)  .000
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
  Cd O1 . 2.283(3) Y
  Cd O2 . 2.245(2) Y
  Cd O2 7_565 2.245(2) Y
  Cd O2 8_655 2.372(2) Y
  Cd O2 2_564 2.372(2) Y
  Cd O3 . 2.312(3) Y
  Cd Se 2_564 3.1467(5) ?
  Se O1 2_564 1.649(3) Y
  Se O2 . 1.719(2) Y
  Se O2 7_575 1.719(2) Y
  Se Cd 2_565 3.1467(5) ?
  O1 Se 2_565 1.649(3) ?
  O1 O2 2_565 2.660(3) ?
  O1 O2 8_656 2.660(3) ?
  O1 O3 2 3.0184(10) ?
  O1 O3 2_565 3.0183(10) ?
  O1 O2 8_655 3.042(3) ?
  O1 O2 2_564 3.042(3) ?
  O2 Cd 2_565 2.372(2) ?
  O2 O2 7_575 2.556(4) ?
  O2 O1 2_564 2.660(3) ?
  O2 O3 1_556 2.903(3) ?
  O2 O1 2_565 3.042(3) ?
  O3 O2 1_554 2.903(3) ?
  O3 O1 2_554 3.0183(10) ?
  O3 O1 2_564 3.0183(10) ?
  O3 H .  .91(4) Y
  O3 H 7_565  .91(4) ?
  H O2 7_564 2.02(4) Y
  O3 O2 7_564 2.903(3) Y