data_2006638
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1521
_journal_page_last  1523
_publ_section_title
;
Cadmium Thiosulfate Dihydrate
;
loop_
_publ_author_name
  "Sergio Baggio"
  "Mar\'ia I. Pardo"
  "Ricardo Baggio"
  "Oscar Gonz\'alez"
_chemical_name_common  "Cadmium thiosulfate, hydrate"
_chemical_formula_moiety  'Cd S2 O3, 2H2 O'
_chemical_formula_sum  'H4 Cd O5 S2'
_chemical_formula_weight  260.55
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  5.7200(10)
_cell_length_b  7.0810(10)
_cell_length_c  14.121(3)
_cell_angle_alpha  90.00
_cell_angle_beta  101.06(3)
_cell_angle_gamma  90.00
_cell_volume  561.3(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.083
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .030
_refine_ls_wR_factor_obs  .088
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
  Cd1  .04877(6)  .68190(5)  .68039(2)  .0222(2) Uani d . 1 . Cd
  S2  -.1398(2) 1.1908(2)  .66251(8)  .0188(2) Uani d . 1 . S
  S1  .1700(2) 1.0385(2)  .67234(8)  .0211(2) Uani d . 1 . S
  O3  -.3173(7) 1.0994(6)  .5915(3)  .0354(9) Uani d . 1 . O
  O2  -.2013(7) 1.1980(6)  .7585(3)  .0333(9) Uani d . 1 . O
  O1  -.0839(7) 1.3788(6)  .6306(3)  .0327(8) Uani d . 1 . O
  O2W  -.2224(8)  .7288(6)  .5402(3)  .0313(8) Uani d D 1 . O
  O1W  .3137(7)  .6094(7)  .5783(3)  .0322(8) Uani d D 1 . O
  H2WA  -.221(16)  .681(9)  .489(4)  .06(3) Uiso d D 1 . H
  H1WA  .295(13)  .657(9)  .526(3)  .04(2) Uiso d D 1 . H
  H2WB  -.258(13)  .835(6)  .526(5)  .04(2) Uiso d D 1 . H
  H1WB  .434(12)  .657(14)  .605(6)  .10(4) Uiso d 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
  Cd1  .0199(2)  .0269(2)  .0200(2)  .00037(12)  .00442(14)  -.00021(12)
  S2  .0180(5)  .0218(6)  .0168(5)  .0002(4)  .0037(4)  .0003(4)
  S1  .0179(5)  .0230(5)  .0223(5)  .0001(4)  .0038(4)  -.0028(4)
  O3  .026(2)  .037(2)  .037(2)  .005(2)  -.0081(15)  -.016(2)
  O2  .022(2)  .055(3)  .025(2)  .005(2)  .0119(15)  .003(2)
  O1  .042(2)  .022(2)  .035(2)  -.001(2)  .010(2)  .005(2)
  O2W  .040(2)  .030(2)  .021(2)  .000(2)  -.002(2)  -.001(2)
  O1W  .027(2)  .046(2)  .025(2)  -.001(2)  .0105(15)  -.005(2)
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 O2W . 2.293(4) ?
  Cd1 O2 2_446 2.316(4) ?
  Cd1 O1 1_545 2.339(4) ?
  Cd1 O1W . 2.340(4) ?
  Cd1 S1 2_546 2.581(11) ?
  Cd1 S1 . 2.6270(10)
  y
  S2 O3 . 1.437(4) y
  S2 O1 . 1.460(4) y
  S2 O2 . 1.465(4) y
  S2 S1 . 2.056(2) y
  S1 Cd1 2_556 2.5810(10)
  y
  O2 Cd1 2_456 2.316(4) y
  O1 Cd1 1_565 2.339(4) y