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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100593.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.
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data_8100593
loop_
_publ_author_name
'Fleck, Michel'
'Kolitsch, Uwe'
_publ_section_title
;
Crystal structure of the Tutton's salts rubidium hexaaquanickel(II) 
selenate, Rb₂[Ni(H₂O)₆](SeO₄)₂, and rubidium hexaaquacopper(II) 
selenate, Rb₂[Cu(H₂O)₆](SeO₄)₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              15
_journal_page_last               16
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         '2Rb, Cu, 2(Se O4), 6(H2 O)'
_chemical_formula_structural     'Rb2 Cu(Se O4)2 . 6(H2 O)'
_chemical_formula_sum            'Cu H12 O14 Rb2 Se2'
_chemical_formula_weight         628.50
_chemical_name_common            'rubidium copper selenate hexahydrate'
_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                 104.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3510(10)
_cell_length_b                   12.551(3)
_cell_length_c                   9.398(2)
_cell_measurement_temperature    293(2)
_cell_volume                     724.6(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.881
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H12 Cu O14 Rb2 Se2'
_cod_database_code               8100593
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb Rb 0.65540(4) 0.653187(18) -0.12413(3) 0.02920(9) Uani 1 4 d . . .
Cu Cu 0.0000 0.0000 0.0000 0.01734(10) Uani 1 2 d S . .
Se Se 0.26980(3) 0.639290(15) 0.10431(2) 0.01879(8) Uani 1 4 d . . .
O1W O -0.2806(2) 0.06139(13) 0.00332(17) 0.0225(3) Uani 1 4 d . . .
H1W1 H -0.320(6) 0.128(3) -0.019(4) 0.048(10) Uiso 1 4 d . . .
H2W1 H -0.315(6) 0.060(3) 0.080(5) 0.056(11) Uiso 1 4 d . . .
O2W O 0.1608(3) 0.10989(15) 0.1523(2) 0.0283(3) Uani 1 4 d . . .
H1W2 H 0.109(6) 0.125(3) 0.212(4) 0.048(11) Uiso 1 4 d . . .
H2W2 H 0.265(6) 0.096(3) 0.190(4) 0.049(11) Uiso 1 4 d . . .
O3W O 0.0298(3) 0.11166(15) -0.1830(2) 0.0302(4) Uani 1 4 d . . .
H1W3 H 0.001(6) 0.171(3) -0.167(4) 0.046(10) Uiso 1 4 d . . .
H2W3 H -0.052(6) 0.099(3) -0.250(4) 0.040(9) Uiso 1 4 d . . .
O1 O 0.2371(3) 0.56980(15) -0.04594(18) 0.0380(4) Uani 1 4 d . . .
O2 O 0.4178(3) 0.74446(13) 0.0957(2) 0.0313(4) Uani 1 4 d . . .
O3 O 0.4022(2) 0.56543(13) 0.24278(16) 0.0258(3) Uani 1 4 d . . .
O4 O 0.0345(2) 0.67597(14) 0.13084(19) 0.0301(3) Uani 1 4 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
Rb O4 2.948(2) 1_655 ?
Rb O3W 3.065(2) 2_654 ?
Rb O2 3.0723(19) . ?
Rb O1 3.112(2) . ?
Rb O1 3.209(2) 3_665 ?
Rb O2W 3.230(2) 3_665 ?
Rb Se 3.6476(9) . ?
Rb Se 3.7001(9) 3_665 ?
Rb Se 3.9514(12) 1_655 ?
Cu O1W 1.9491(15) 3 ?
Cu O1W 1.9491(15) . ?
Cu O2W 2.0621(18) . ?
Cu O2W 2.0621(18) 3 ?
Cu O3W 2.2633(19) 3 ?
Cu O3W 2.2633(18) . ?
Se O1 1.6275(17) . ?
Se O2 1.6344(16) . ?
Se O4 1.6422(16) . ?
Se O3 1.6446(15) . ?
Se Rb 3.7001(9) 3_665 ?
Se Rb 3.9514(12) 1_455 ?
O1W H1W1 0.89(4) . ?
O1W H2W1 0.80(4) . ?
O2W H1W2 0.75(4) . ?
O2W H2W2 0.69(4) . ?
O3W Rb 3.065(2) 2_644 ?
O3W H1W3 0.79(4) . ?
O3W H2W3 0.73(4) . ?
O4 Rb 2.948(2) 1_455 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344116
