#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202289.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_2202289
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  i98
_journal_page_last  i100
_publ_section_title
;
Yttrium(III) sulfate octahydrate
;
loop_
_publ_author_name
  'Held, Peter'
  'Wickleder, Mathias'
_chemical_name_common
;
yttrium(III) sulfate octahydrate
;
_chemical_formula_sum  'H16 O20 S3 Y2'
_chemical_formula_structural  '(Y (H2 O)4)2 (S O4)3'
_chemical_formula_weight  610.11
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
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  13.4802(9)
_cell_length_b  6.6846(4)
_cell_length_c  18.2160(10)
_cell_angle_alpha  90.00
_cell_angle_beta  101.977(7)
_cell_angle_gamma  90.00
_cell_volume  1605.71(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.524
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Y1 0.33379(3) 0.02041(6) 0.10809(2) 0.01068(13) Uani d . 1 . . Y
  S1 0.21929(7) 0.52632(16) 0.08912(6) 0.0104(2) Uani d . 1 . . S
  S2 0.5000 0.3198(2) 0.2500 0.0119(3) Uani d S 1 . . S
  O11 0.1622(2) 0.5340(5) 0.14883(17) 0.0200(7) Uani d . 1 . . O
  O12 0.2623(3) 0.3277(5) 0.0828(2) 0.0220(8) Uani d . 1 . . O
  O13 0.3012(2) 0.6751(5) 0.10203(18) 0.0166(7) Uani d . 1 . . O
  O14 0.1489(2) 0.5714(5) 0.01598(17) 0.0160(7) Uani d . 1 . . O
  O21 0.4162(2) 0.1941(5) 0.21213(18) 0.0221(8) Uani d . 1 . . O
  O22 0.5346(2) 0.4450(5) 0.19352(18) 0.0184(7) Uani d . 1 . . O
  O1 0.4840(3) -0.1622(6) 0.1395(2) 0.0302(10) Uani d D 1 . . O
  O2 0.4599(3) 0.2311(5) 0.0638(2) 0.0174(7) Uani d D 1 . . O
  O3 0.2444(3) -0.0158(6) 0.20215(19) 0.0254(8) Uani d D 1 . . O
  O4 0.1582(3) -0.0159(6) 0.0455(2) 0.0172(7) Uani d . 1 . . O
  H11 0.495(4) -0.263(8) 0.157(3) 0.060(10)
  Uiso d . 1 . . H
  H12 0.554(4) -0.109(11) 0.146(4) 0.07(2) Uiso d D 1 . . H
  H21 0.484(5) 0.331(9) 0.101(4) 0.06(2) Uiso d D 1 . . H
  H22 0.498(4) 0.180(10) 0.039(4) 0.06(2) Uiso d D 1 . . H
  H31 0.265(4) 0.047(8) 0.240(3) 0.028(17) Uiso d D 1 . . H
  H32 0.179(4) -0.044(11) 0.192(4) 0.07(3) Uiso d D 1 . . H
  H41 0.136(5) 0.064(9) 0.021(3) 0.03(2) Uiso d . 1 . . H
  H42 0.151(6) -0.113(12) 0.020(4) 0.07(3) 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
  Y1 0.01156(19) 0.0081(2) 0.0123(2) -0.00079(18) 0.00237(13) -0.00024(18)
  S1 0.0118(5) 0.0072(5) 0.0125(5) -0.0011(4) 0.0029(4) -0.0001(4)
  S2 0.0129(7) 0.0093(7) 0.0129(7) 0.000 0.0010(6) 0.000
  O11 0.0180(15) 0.027(2) 0.0161(16) -0.0037(15) 0.0071(13) -0.0003(15)
  O12 0.0263(19) 0.0095(16) 0.030(2) 0.0032(14) 0.0049(16) -0.0005(14)
  O13 0.0141(15) 0.0094(15) 0.0258(19) -0.0056(12) 0.0032(14) -0.0013(13)
  O14 0.0169(16) 0.0175(17) 0.0121(16) -0.0007(13) -0.0005(13) -0.0006(13)
  O21 0.0229(18) 0.0265(19) 0.0166(17) -0.0159(15) 0.0036(14) -0.0041(15)
  O22 0.0212(16) 0.0166(17) 0.0192(17) -0.0055(14) 0.0083(13) 0.0031(14)
  O1 0.0146(19) 0.0160(19) 0.056(3) -0.0009(15) -0.0007(18) 0.0101(19)
  O2 0.0170(17) 0.0166(17) 0.0198(18) -0.0063(14) 0.0064(14) -0.0043(14)
  O3 0.0218(17) 0.042(2) 0.0149(16) -0.0159(19) 0.0089(14) -0.0058(18)
  O4 0.0168(15) 0.0131(17) 0.0208(17) 0.0001(15) 0.0015(13) 0.0015(16)
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
  Y1 O12 . 2.275(3) y
  Y1 O3 . 2.303(3) y
  Y1 O21 . 2.302(3) y
  Y1 O1 . 2.332(4) y
  Y1 O13 1_545 2.348(3) y
  Y1 O14 7 2.400(3) y
  Y1 O4 . 2.416(3) y
  Y1 O2 . 2.468(3) y
  S1 O11 . 1.458(3) y
  S1 O12 . 1.463(3) y
  S1 O13 . 1.468(3) y
  S1 O14 . 1.497(3) y
  S2 O21 6_656 1.461(3) ?
  S2 O21 . 1.461(3) y
  S2 O22 6_656 1.475(3) ?
  S2 O22 . 1.475(3) y