#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200375.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_2200375
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i67
_journal_page_last  i69
_publ_section_title
;
Rerefinement of sodium thiosulfate pentahydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Prasad, Satya Murti'
  'Rani, Asha'
_chemical_name_common  'Sodium thiosulfate pentahydrate'
_chemical_formula_moiety  'Na2 S2 O3 , 5H2 O'
_chemical_formula_sum  'H10 Na2 O8 S2'
_chemical_formula_structural  'Na2 S2 O3 (H2 O)5'
_chemical_formula_weight  248.2
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  5.9470(10)
_cell_length_b  21.574(2)
_cell_length_c  7.5260(10)
_cell_angle_alpha  90.00
_cell_angle_beta  103.820(10)
_cell_angle_gamma  90.00
_cell_volume  937.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.7581
_diffrn_ambient_temperature  293(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
  S1  .10195(6)  .068133(15)  .10657(5)  .02504(14) Uani d . 1 . S
  S2  .14816(5)  .141498(14)  .27735(4)  .01896(14) Uani d . 1 . S
  Na1  .72332(9)  .15883(3)  .57405(7)  .0273(2) Uani d . 1 . Na
  Na2  .25417(9)  .09162(3)  .71538(8)  .0316(2) Uani d . 1 . Na
  O1  .3378(2)  .12783(5)  .43492(14)  .0341(3) Uani d . 1 . O
  O2  -.0670(2)  .15331(5)  .33426(15)  .0317(3) Uani d . 1 . O
  O3  .2029(2)  .19531(4)  .17411(14)  .0293(3) Uani d . 1 . O
  O4  .6228(2)  .26513(5)  .5974(2)  .0353(3) Uani d . 1 . O
  H1  .711(4)  .2831(10)  .668(3)  .037(5) Uiso d . 1 . H
  H2  .505(5)  .2723(10)  .618(3)  .058(7) Uiso d . 1 . H
  O5 1.0904(2)  .18611(5)  .7782(2)  .0282(2) Uani d . 1 . O
  H3 1.105(3)  .1873(9)  .888(3)  .039(5) Uiso d . 1 . H
  H4 1.130(4)  .2195(10)  .750(3)  .044(6) Uiso d . 1 . H
  O6  .6149(2)  .13221(6)  .8563(2)  .0318(3) Uani d . 1 . O
  H5  .729(4)  .1137(11)  .914(3)  .055(6) Uiso d . 1 . H
  H6  .620(4)  .1617(10)  .927(3)  .045(6) Uiso d . 1 . H
  O7  .8634(2)  .05229(5)  .6093(2)  .0323(3) Uani d . 1 . O
  H7  .855(4)  .0254(10)  .672(3)  .044(6) Uiso d . 1 . H
  H8  .802(4)  .0409(11)  .503(4)  .054(6) Uiso d . 1 . H
  O8  .6465(2)  .01482(5)  .2468(2)  .0352(3) Uani d . 1 . O
  H9  .532(5)  .0301(10)  .211(3)  .050(6) Uiso d . 1 . H
  H10  .731(5)  .0331(12)  .191(4)  .070(8) 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
  S1  .0240(2)  .0230(2)  .0276(2)  -.00089(12)  .00505(14)  -.00195(13)
  S2  .0127(2)  .0233(2)  .0213(2)  -.00003(10)  .00475(13)  .00066(11)
  Na1  .0188(3)  .0330(3)  .0304(3)  .0010(2)  .0064(2)  .0009(2)
  Na2  .0211(3)  .0296(3)  .0432(4)  -.0008(2)  .0059(2)  -.0018(2)
  O1  .0221(5)  .0457(6)  .0291(5)  -.0001(4)  -.0043(4)  -.0014(5)
  O2  .0221(5)  .0425(6)  .0355(6)  .0052(4)  .0169(4)  .0022(5)
  O3  .0330(6)  .0233(5)  .0356(6)  -.0034(4)  .0163(4)  .0000(4)
  O4  .0205(6)  .0377(6)  .0467(7)  .0004(5)  .0061(5)  -.0041(5)
  O5  .0285(5)  .0271(6)  .0289(6)  -.0041(4)  .0068(4)  .0021(4)
  O6  .0201(6)  .0414(6)  .0326(6)  .0016(4)  .0035(4)  -.0028(5)
  O7  .0322(6)  .0288(6)  .0343(6)  -.0014(4)  .0045(5)  .0026(5)
  O8  .0224(6)  .0351(6)  .0489(7)  .0035(5)  .0100(5)  .0053(5)
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
  S1 S2 . 2.0159(5) y
  S1 Na2 1_554 3.3192(8) y
  S2 O1 . 1.4581(11) y
  S2 O2 . 1.4653(10) y
  S2 O3 . 1.4759(10) y
  S2 Na2 . 3.3808(8) ?
  Na1 O1 . 2.3777(12) ?
  Na1 O4 . 2.3871(13) ?
  Na1 O5 . 2.4230(12) ?
  Na1 O2 1_655 2.4293(11) ?
  Na1 O6 . 2.4311(13) ?
  Na1 O7 . 2.4377(13) ?
  Na1 Na2 1_655 3.4052(9) ?
  Na1 Na2 . 3.5264(9) ?
  Na2 O6 . 2.3251(12) ?
  Na2 O5 1_455 2.3552(12) ?
  Na2 O8 3_656 2.3713(13) ?
  Na2 O1 . 2.4112(13) ?
  Na2 O7 1_455 2.4230(13) ?
  Na2 S1 1_556 3.3192(8) ?
_cod_database_code 2200375