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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100519.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_8100519
loop_
_publ_author_name
'Euler, H.'
'Barbier, B.'
'Meents, A.'
'Kirfel, A.'
_publ_section_title
;
Crystal structure of Tutton's salts, Cs₂[MII(H₂O)₂](SeO₂)
₂, MII = Mg, Mn, Co, Ni, Zn
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              405
_journal_page_last               408
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         '(Cs 1+)2, Zn 2+, (Se O4 2-)2, 6(H2O)'
_chemical_formula_sum            'Cs2 H12 O14 Se2 Zn'
_chemical_formula_weight         725.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.155(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4832(13)
_cell_length_b                   13.0046(15)
_cell_length_c                   6.4850(8)
_cell_measurement_temperature    293(2)
_cell_volume                     768.18(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.135
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'H12 Cs2 O14 Se2 Zn'
_cod_database_code               8100519
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_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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.0000 0.0000 0.0000 0.02229(14) Uani 1 2 a d S . .
Se Se 0.39922(3) 0.14478(2) 0.74298(5) 0.02100(11) Uani 1 4 e d . . .
O1 O 0.4211(3) 0.24367(18) 0.5993(4) 0.0344(5) Uani 1 4 e d . . .
O2 O 0.5462(2) 0.0740(2) 0.8020(4) 0.0400(6) Uani 1 4 e d . . .
O3 O 0.2624(2) 0.07601(19) 0.5990(3) 0.0301(5) Uani 1 4 e d . . .
O4 O 0.3615(3) 0.18548(19) 0.9615(3) 0.0315(5) Uani 1 4 e d . . .
O5 O 0.1581(3) 0.1083(2) 0.1612(4) 0.0300(5) Uani 1 4 e d . . .
O6 O -0.1669(3) 0.1057(2) 0.0151(4) 0.0302(5) Uani 1 4 e d . . .
O7 O -0.0037(3) -0.0626(2) 0.2883(4) 0.0276(5) Uani 1 4 e d . . .
Cs Cs 0.13267(2) 0.351450(17) 0.35274(3) 0.03202(11) Uani 1 4 e d . . .
H1 H 0.191(4) 0.089(3) 0.280(7) 0.027(10) Uiso 1 4 e d . . .
H2 H 0.216(5) 0.123(4) 0.117(8) 0.044(14) Uiso 1 4 e d . . .
H3 H -0.249(7) 0.106(5) -0.078(11) 0.09(2) Uiso 1 4 e d . . .
H4 H -0.148(6) 0.158(4) -0.001(9) 0.058(18) Uiso 1 4 e d . . .
H5 H -0.066(5) -0.065(3) 0.316(6) 0.029(13) Uiso 1 4 e d . . .
H6 H 0.020(5) -0.136(4) 0.306(7) 0.047(12) Uiso 1 4 e 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
Zn O7 2.048(2) 3 ?
Zn O7 2.048(2) . ?
Zn O5 2.110(2) 3 ?
Zn O5 2.110(2) . ?
Zn O6 2.120(2) . ?
Zn O6 2.120(2) 3 ?
Se O2 1.625(2) . ?
Se O1 1.635(2) . ?
Se O3 1.638(2) . ?
Se O4 1.643(2) . ?
Se Cs 3.7981(6) 4_665 ?
Se Cs 3.8631(6) 2_546 ?
Se Cs 3.9584(7) 4_666 ?
Se Cs 4.0568(5) . ?
O1 H6 1.72(5) 2_556 ?
O1 O7 2.679(3) 2_556 ?
O1 Cs 3.093(3) . ?
O1 Cs 3.146(2) 4_665 ?
O2 H3 1.92(7) 1_656 ?
O2 O6 2.718(3) 1_656 ?
O2 Cs 3.363(3) 2_546 ?
O2 Cs 3.381(3) 4_665 ?
O2 Cs 3.569(3) 4_666 ?
O2 Cs 5.526(2) . ?
O3 H1 1.99(4) . ?
O3 H5 2.09(4) 3_556 ?
O3 O7 2.753(4) 3_556 ?
O3 O5 2.766(4) . ?
O3 Cs 3.073(3) 2_546 ?
O3 H5 3.64(4) . ?
O3 Cs 3.975(3) . ?
O4 H4 2.05(5) 4_666 ?
O4 H2 2.09(5) 1_556 ?
O4 O6 2.760(4) 4_666 ?
O4 O5 2.792(4) 1_556 ?
O4 Cs 3.106(2) 4_666 ?
O4 Cs 4.493(2) . ?
O5 H2 0.71(5) . ?
O5 H1 0.79(4) . ?
O5 O7 2.936(3) 3 ?
O5 O7 2.945(4) . ?
O5 O6 2.962(4) . ?
O5 O6 3.020(4) 3 ?
O5 Cs 3.430(3) . ?
O5 H1 0.79(4) . ?
O5 H2 0.71(5) . ?
O6 O7 2.929(4) 3 ?
O6 O7 2.967(4) . ?
O6 Cs 3.321(2) 4_565 ?
O6 Cs 4.429(3) . ?
O6 H3 0.84(7) . ?
O6 H4 0.72(5) . ?
O7 Cs 3.806(3) 2_546 ?
O7 H5 0.66(4) . ?
O7 H6 0.98(5) . ?
Cs O3 3.073(3) 2_556 ?
Cs O4 3.106(2) 4_564 ?
Cs O1 3.146(2) 4_565 ?
Cs O6 3.321(2) 4_665 ?
Cs O2 3.363(3) 2_556 ?
Cs O2 3.381(3) 4_565 ?
Cs O2 3.569(3) 4_564 ?
Cs Se 3.7981(6) 4_565 ?
Cs O7 3.806(3) 2_556 ?
Cs Se 3.8631(6) 2_556 ?
