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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/8/10/08/8100811.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_8100811
loop_
_publ_author_name
'Fleck, Michel'
'Kolitsch, Uwe'
_publ_section_title
;
Crystal structure of ammonium hexaaquacobalt(II) selenate, (NH₄)
₂Co(SeO4)₂ · 6H₂O, and of ammonium hexaaquazinc selenate, 
(NH₄)₂Zn(SeO₄)₂ ·~ ~6H~2~O, hydrogen bonds in two ammonium 
selenate Tutton's salts
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              471
_journal_page_last               473
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         '2(N H4), Co, 2(Se O4), 6(H2 O)'
_chemical_formula_structural     '2(N H4)Co(Se O4)2 . 6(H2 O)'
_chemical_formula_sum            'Co H20 N2 O14 Se2'
_chemical_formula_weight         489.03
_chemical_name_common            'ammonium hexaaquacobalt(II) selenate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3770(10)
_cell_length_b                   12.679(3)
_cell_length_c                   9.402(2)
_cell_measurement_temperature    293(2)
_cell_volume                     729.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.227
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H20 Co N2 O14 Se2'
_cod_database_code               8100811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N N 0.6430(2) 0.65946(12) -0.14038(17) 0.0323(3) Uani 1 4 e d . . .
H1N H 0.778(6) 0.663(2) -0.080(3) 0.074(8) Uiso 1 4 e d . . .
H2N H 0.640(4) 0.596(2) -0.164(3) 0.056(7) Uiso 1 4 e d . . .
H3N H 0.614(4) 0.699(2) -0.211(3) 0.065(8) Uiso 1 4 e d . . .
H4N H 0.569(5) 0.672(2) -0.087(3) 0.071(8) Uiso 1 4 e d . . .
Co Co 0.0000 0.0000 0.0000 0.01809(6) Uani 1 2 a d S . .
Se Se 0.258179(19) 0.633390(9) 0.086976(12) 0.02097(5) Uani 1 4 e d . . .
O1W O -0.29371(16) 0.06683(9) 0.00424(12) 0.02654(18) Uani 1 4 e d . . .
H1W1 H -0.317(4) 0.1259(18) -0.013(3) 0.047(6) Uiso 1 4 e d . . .
H2W1 H -0.332(4) 0.0597(18) 0.077(3) 0.045(6) Uiso 1 4 e d . . .
O2W O 0.16732(18) 0.10441(9) 0.16990(11) 0.02745(19) Uani 1 4 e d . . .
H1W2 H 0.120(4) 0.1186(17) 0.233(3) 0.046(6) Uiso 1 4 e d . . .
H2W2 H 0.286(4) 0.0879(16) 0.204(2) 0.036(5) Uiso 1 4 e d . . .
O3W O 0.03698(18) 0.11058(8) -0.15780(11) 0.02761(19) Uani 1 4 e d . . .
H1W3 H 0.019(4) 0.169(2) -0.143(3) 0.049(6) Uiso 1 4 e d . . .
H2W3 H -0.041(4) 0.1006(18) -0.245(3) 0.049(6) Uiso 1 4 e d . . .
O1 O 0.2099(2) 0.56611(11) -0.06608(12) 0.0479(3) Uani 1 4 e d . . .
O2 O 0.42115(18) 0.73238(8) 0.07983(13) 0.0346(2) Uani 1 4 e d . . .
O3 O 0.38546(16) 0.55744(8) 0.22587(10) 0.02762(19) Uani 1 4 e d . . .
O4 O 0.03080(16) 0.67883(8) 0.11284(13) 0.0317(2) Uani 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
N H1N 0.89(3) . ?
N H2N 0.83(3) . ?
N H3N 0.81(3) . ?
N H4N 0.80(3) . ?
Co O1W 2.0663(10) 3 ?
Co O1W 2.0663(10) . ?
Co O3W 2.1023(10) 3 ?
Co O3W 2.1023(10) . ?
Co O2W 2.1169(11) . ?
Co O2W 2.1169(11) 3 ?
Se O1 1.6259(11) . ?
Se O4 1.6409(10) . ?
Se O3 1.6413(10) . ?
Se O2 1.6429(11) . ?
O1W H1W1 0.77(2) . ?
O1W H2W1 0.79(2) . ?
O2W H1W2 0.76(3) . ?
O2W H2W2 0.76(2) . ?
O3W H1W3 0.76(3) . ?
O3W H2W3 0.84(2) . ?
