#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/45/2014555.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_2014555
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  i97
_journal_page_last  i100
_publ_section_title
;
Calcium and strontium thiosulfate, CaS~2~O~3~.6H~2~O and SrS~2~O~3~.5H~2~O
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Held, Peter'
  'Bohat\'y, Ladislav'
_chemical_name_common
;
strontium(II) thiosulfate pentahydrate
;
_chemical_formula_moiety  'O3 S2, 5(H2 O), Sr'
_chemical_formula_sum  'H10 O8 S2 Sr'
_chemical_formula_structural  'Sr (S2 O3) (H2 O)5'
_chemical_formula_iupac  'Sr S2 O3, 5H2 O'
_chemical_formula_weight  289.84
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z+1/2'
  'x+1/2,y+1/2,z'
  '-x+1/2,y+1/2,-z+1/2'
  '-x,-y,-z'
  'x,-y,z-1/2'
  '-x+1/2,-y+1/2,-z'
  'x+1/2,-y+1/2,z-1/2'
_cell_length_a  21.005(3)
_cell_length_b  8.1371(6)
_cell_length_c  10.5870(10)
_cell_angle_alpha  90.00
_cell_angle_beta  107.780(10)
_cell_angle_gamma  90.00
_cell_volume  1723.2(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.234
_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_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
  Sr 0.22283(2) 0.32297(4) 0.18777(3) 0.01630(10)
  Uani d 1 Sr
  S1 0.17449(5) 0.03490(10)
  0.44696(9) 0.0145(2) Uani d 1 S
  S2 0.07481(5) 0.0426(2) 0.38310(10)
  0.0278(3) Uani d 1 S
  O1 0.1993(2) 0.1444(3) 0.5616(3) 0.0226(6) Uani d 1 O
  O2 0.1974(2) -0.1352(3) 0.4834(3) 0.0226(6) Uani d 1 O
  O3 0.20030(10)
  0.0841(3) 0.3370(3) 0.0217(6) Uani d 1 O
  O4 0.3164(2) 0.0957(4) 0.2264(3) 0.0205(6) Uani d 1 O
  O5 0.1563(2) 0.5201(4) -0.0071(3) 0.0245(7) Uani d 1 O
  O6 0.4344(2) 0.2605(5) 0.3485(4) 0.0396(9) Uani d 1 O
  O7 0.0932(2) 0.2606(6) 0.1285(5) 0.0490(10)
  Uani d 1 O
  O8 0.0212(3) 0.4853(8) 0.3819(7) 0.095(2) Uani d 1 O
  H41 0.322(3) 0.073(7) 0.162(4) 0.06(2) Uiso d 1 H
  H42 0.358(3) 0.144(6) 0.269(5) 0.046(17) Uiso d 1 H
  H51 0.166(3) 0.604(6) 0.005(5) 0.027(15) Uiso d 1 H
  H52 0.114(3) 0.524(7) -0.043(6) 0.054(19) Uiso d 1 H
  H61 0.431(3) 0.320(6) 0.401(5) 0.046(19) Uiso d 1 H
  H62 0.435(4) 0.331(8) 0.288(7) 0.11(3) Uiso d 1 H
  H71 0.084(6) 0.199(11) 0.065(8) 0.19(6) Uiso d 1 H
  H72 0.086(3) 0.206(7) 0.182(5) 0.050(19) Uiso d 1 H
  H81 0.007(6) 0.594(7) 0.378(11) 0.172(17) Uiso d 1 H
  H82 -0.008(3) 0.430(11) 0.413(8) 0.155(18) 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
  Sr 0.02321(19) 0.01178(16) 0.01336(17) 0.00018(18) 0.00490(12) 0.00032(16)
  S1 0.0179(4) 0.0122(4) 0.0127(4) 0.0004(4) 0.0040(3) -0.0001(3)
  S2 0.0169(5) 0.0366(6) 0.0277(6) 0.0005(5) 0.0038(4) -0.0038(5)
  O1 0.0283(16) 0.0200(15) 0.0169(13) -0.0012(12) 0.0027(12) -0.0039(11)
  O2 0.0308(16) 0.0133(13) 0.0235(15) 0.0027(12) 0.0080(13) 0.0030(11)
  O3 0.0260(15) 0.0234(15) 0.0164(14) 0.0006(13) 0.0074(12) 0.0032(12)
  O4 0.0252(16) 0.0225(15) 0.0148(15) -0.0018(13) 0.0075(13) 0.0007(12)
  O5 0.0331(19) 0.0189(16) 0.0198(16) -0.0027(15) 0.0056(14) 0.0003(13)
  O6 0.041(2) 0.038(2) 0.041(2) -0.0023(18) 0.0148(18) -0.002(2)
  O7 0.037(2) 0.052(3) 0.058(3) 0.004(2) 0.014(2) 0.028(2)
  O8 0.055(3) 0.081(4) 0.138(5) 0.003(3) 0.013(3) 0.008(4)
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
  Sr O2 6 2.568(3) y
  Sr O4 4 2.624(3) y
  Sr O3 . 2.637(3) y
  Sr O4 . 2.638(3) y
  Sr O5 . 2.650(3) y
  Sr O7 . 2.651(4) y
  Sr O1 7_556 2.672(3) y
  Sr O3 4 2.730(3) y
  Sr O2 4 2.840(3) y
  Sr S1 4 3.3968(10) ?
  Sr Sr 4 4.3213(4) ?
  S1 O1 . 1.467(3) y
  S1 O2 . 1.477(3) y
  S1 O3 . 1.481(3) y
  S1 S2 . 1.9952(14) y
_cod_database_code 2014555