#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/66/2006638.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_2006638
loop_
_publ_author_name
'Sergio Baggio'
'Mar\'ia I. Pardo'
'Ricardo Baggio'
'Oscar Gonz\'alez'
_publ_section_title
;
Cadmium Thiosulfate Dihydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1521
_journal_page_last               1523
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Cd S2 O3, 2H2 O'
_chemical_formula_sum            'Cd H4 O5 S2'
_chemical_formula_weight         260.55
_chemical_name_common            'Cadmium thiosulfate, hydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7200(10)
_cell_length_b                   7.0810(10)
_cell_length_c                   14.121(3)
_cell_measurement_temperature    293(2)
_cell_volume                     561.3(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.083
_refine_ls_R_factor_obs          .030
_refine_ls_wR_factor_obs         .088
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'H4 Cd O5 S2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006638
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'
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_
_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_
_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