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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100732.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_8100732
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Zhu, Yan-Jun'
'Lin, Jian-Li'
_publ_section_title
;
Redeterminaton of the crystal structure of praseodymium sulfate octahydrate, 
Pr₂(SO₄)₃ · 8H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              299
_journal_page_last               300
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'Pr2 SO4)3 . 8H2 O'
_chemical_formula_sum            'H16 O20 Pr2 S3'
_chemical_formula_weight         714.13
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.700(2)
_cell_length_b                   6.861(1)
_cell_length_c                   18.453(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1691.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.804
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8100732
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr Pr 0.169203(11) 0.02570(3) 0.392779(8) 0.01767(12) Uani 1 d . . .
O1 O 0.0141(2) -0.1665(4) 0.35765(19) 0.0399(7) Uani 1 d . . .
O2 O 0.2610(2) -0.0008(5) 0.29546(16) 0.0376(7) Uani 1 d . . .
O3 O 0.3499(2) -0.0143(4) 0.45860(16) 0.0253(5) Uani 1 d . . .
O4 O 0.03853(17) 0.2380(4) 0.43596(13) 0.0251(5) Uani 1 d . . .
S1 S 0.0000 0.32912(15) 0.2500 0.0186(2) Uani 1 d S . .
O5 O 0.08380(17) 0.2059(4) 0.28656(12) 0.0316(5) Uani 1 d . . .
O6 O -0.0319(2) 0.4502(4) 0.30620(14) 0.0276(5) Uani 1 d . . .
S2 S 0.21427(6) -0.03186(10) 0.58866(4) 0.01762(18) Uani 1 d . . .
O7 O 0.14230(17) -0.0841(4) 0.51758(11) 0.0248(4) Uani 1 d . . .
O8 O 0.25516(18) 0.1600(3) 0.57753(14) 0.0328(5) Uani 1 d . . .
O9 O 0.29541(16) -0.1759(3) 0.60319(12) 0.0260(5) Uani 1 d . . .
O10 O 0.16114(19) -0.0306(4) 0.64872(13) 0.0306(6) Uani 1 d . . .
HAO1 H 0.011(3) -0.266(8) 0.343(2) 0.033(12) Uiso 1 d . . .
HBO1 H -0.033(3) -0.130(8) 0.354(3) 0.037(13) Uiso 1 d . . .
HAO2 H 0.234(7) 0.026(10) 0.253(5) 0.09(3) Uiso 1 d . . .
HBO2 H 0.320(5) -0.029(7) 0.297(3) 0.041(14) Uiso 1 d . . .
HAO3 H 0.360(4) -0.106(8) 0.481(3) 0.038(13) Uiso 1 d . . .
HBO3 H 0.383(4) 0.063(8) 0.483(3) 0.035(12) Uiso 1 d . . .
HAO4 H 0.015(4) 0.297(9) 0.408(3) 0.056(17) Uiso 1 d . . .
HBO4 H -0.005(3) 0.188(8) 0.453(3) 0.046(13) Uiso 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr O5 2.392(2) . ?
Pr O8 2.403(2) 7_556 ?
Pr O2 2.416(3) . ?
Pr O9 2.446(2) 7_546 ?
Pr O1 2.462(3) . ?
Pr O3 2.520(3) . ?
Pr O7 2.527(2) . ?
Pr O4 2.568(2) . ?
O1 HAO1 0.73(5) . ?
O1 HBO1 0.68(5) . ?
O2 HAO2 0.81(8) . ?
O2 HBO2 0.82(6) . ?
O3 HAO3 0.75(5) . ?
O3 HBO3 0.77(5) . ?
O4 HAO4 0.69(6) . ?
O4 HBO4 0.80(5) . ?
S1 O5 1.465(2) . ?
S1 O5 1.465(2) 2 ?
S1 O6 1.469(3) . ?
S1 O6 1.469(3) 2 ?
S2 O10 1.454(3) . ?
S2 O8 1.463(2) . ?
S2 O9 1.467(2) . ?
S2 O7 1.499(2) . ?
O8 Pr 2.403(2) 7_556 ?
O9 Pr 2.446(2) 7_546 ?
