#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008026.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_1008026
_chemical_name_systematic          'Sodium thiosulfate pentahydrate'
_chemical_formula_structural       'Na2 S2 O3 (H2 O)5'
_chemical_formula_sum              'H10 Na2 O8 S2'
_publ_section_title
;
Sodium thiosulfate pentahydrate: a redetermination by neutron
diffraction
;
loop_
_publ_author_name
  'Lisensky, G C'
  'Levy, H A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    34
_journal_year                      1978
_journal_page_first                1975
_journal_page_last                 1977
_cell_length_a                     5.9522(9)
_cell_length_b                     21.618(6)
_cell_length_c                     7.543(3)
_cell_angle_alpha                  90
_cell_angle_beta                   103.804(24)
_cell_angle_gamma                  90
_cell_volume                       942.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  S2-   -2.000
  S6+    6.000
  Na1+   1.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  S1    S2-    4 e 0.1013(5) 0.0680(1) 0.1070(4) 1.  0 d
  S2    S6+    4 e 0.1476(4) 0.1416(1) 0.2779(3) 1.  0 d
  Na1   Na1+   4 e 0.7232(4) 0.3412(1) 0.0743(3) 1.  0 d
  Na2   Na1+   4 e 0.2546(4) 0.4084(1) 0.2156(3) 1.  0 d
  O1    O2-    4 e 0.3378(3) 0.1278(1) 0.4346(2) 1.  0 d
  O2    O2-    4 e 0.9329(3) 0.1532(1) 0.3339(2) 1.  0 d
  O3    O2-    4 e 0.2026(3) 0.1953(1) 0.1740(2) 1.  0 d
  O4    O2-    4 e 0.6225(3) 0.2345(1) 0.0988(2) 1.  0 d
  O5    O2-    4 e 0.0907(3) 0.3136(1) 0.2786(2) 1.  0 d
  O6    O2-    4 e 0.6161(3) 0.3678(1) 0.3565(2) 1.  0 d
  O7    O2-    4 e 0.8636(3) 0.4480(1) 0.1096(2) 1.  0 d
  O8    O2-    4 e 0.6455(3) 0.0151(1) 0.2459(2) 1.  0 d
  H1    H1+    4 e 0.4817(5) 0.2239(1) 0.1339(4) 1.  0 d
  H2    H1+    4 e 0.7410(5) 0.2133(1) 0.1871(4) 1.  0 d
  H3    H1+    4 e 0.1364(5) 0.2734(1) 0.2453(4) 1.  0 d
  H4    H1+    4 e 0.1078(5) 0.3117(1) 0.4087(4) 1.  0 d
  H5    H1+    4 e 0.6100(5) 0.3313(2) 0.4287(4) 1.  0 d
  H6    H1+    4 e 0.7498(5) 0.3899(2) 0.4222(4) 1.  0 d
  H7    H1+    4 e 0.8499(6) 0.4821(2) 0.1879(4) 1.  0 d
  H8    H1+    4 e 0.7912(6) 0.4618(1) 0.9874(4) 1.  0 d
  H9    H1+    4 e 0.7491(6) 0.0367(2) 0.1885(5) 1.  0 d
  H10   H1+    4 e 0.4964(6) 0.0336(2) 0.2039(5) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  S1    0.0282(13) -0.0006(10) 0.0028(10) 0.0197(11) -0.0017(10) 0.0203(12)
  S2    0.0148(11) 0.0011(9) 0.0018(9) 0.0211(11) 0.0003(9) 0.0162(11)
  Na1   0.0237(10) -0.0008(8) 0.0049(8) 0.0299(11) -0.0007(8) 0.0250(11)
  Na2   0.0262(11) -0.0010(9) 0.0043(10) 0.0274(11) 0.0002(10) 0.0397(13)
  O1    0.0250(7) 0.0002(6) -0.0016(5) 0.0434(8) 0.0001(6) 0.0235(7)
  O2    0.0262(7) 0.0044(6) 0.0144(5) 0.0394(8) 0.0025(6) 0.0295(7)
  O3    0.0377(8) -0.0039(6) 0.0152(6) 0.0205(6) 0.0002(5) 0.0301(7)
  O4    0.0263(8) -0.0009(6) 0.0050(7) 0.0309(8) 0.0017(7) 0.0401(9)
  O5    0.0310(7) 0.0030(6) 0.0055(6) 0.0244(7) -0.0006(6) 0.0240(8)
  O6    0.0240(7) -0.0005(6) 0.0035(6) 0.0391(9) 0.0033(7) 0.0291(8)
  O7    0.0352(8) 0.0008(6) 0.0034(6) 0.0250(7) -0.0003(3) 0.0313(9)
  O8    0.0298(9) 0.0024(7) 0.0073(7) 0.0311(8) 0.0051(7) 0.0398(9)
  H1    0.0362(16) -0.0027(13) 0.0141(13) 0.0535(17) -0.0004(14) 0.0557(17)
  H2    0.0359(15) 0.0049(13) 0.0011(13) 0.0562(17) 0.0021(14) 0.0483(16)
  H3    0.0464(15) 0.0040(11) 0.0129(12) 0.0330(14) -0.0063(12) 0.0459(15)
  H4    0.0516(16) 0.0045(13) 0.0115(11) 0.0514(16) 0.0014(12) 0.0294(14)
  H5    0.0487(16) 0.0004(13) 0.0081(12) 0.0486(16) 0.0105(14) 0.0431(15)
  H6    0.0389(16) -0.0069(14) 0.0014(13) 0.0553(17) -0.0063(14) 0.0496(16)
  H7    0.0537(18) 0.0051(13) 0.0129(14) 0.0449(16) -0.0094(15) 0.0502(17)
  H8    0.0548(17) 0.0012(13) 0.0021(13) 0.0457(16) 0.0075(13) 0.0390(15)
  H9    0.0530(19) -0.0043(16) 0.0192(16) 0.0576(19) 0.0123(16) 0.0596(19)
  H10   0.0411(18) 0.0093(14) 0.0068(15) 0.0512(17) 0.0074(15) 0.0661(20)
_refine_ls_R_factor_all            0.087
_cod_database_code 1008026
_journal_paper_doi 10.1107/S0567740878007116