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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000253.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_1000253
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
Room-temperature structures of oxocopper(II) vanadate(V) hydrates,
Cu₃ V₂ O₈ (H₂ O) and Cu V₂ O₆ (H2 O)2
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              15
_journal_page_last               18
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     'Cu3 O (V2 O7) (H2 O)'
_chemical_formula_sum            'Cu3 H2 O9 V2'
_chemical_name_systematic        'Tricopper oxide heptaoxodivanadate hydrate'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.57(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.444(1)
_cell_length_b                   6.658(1)
_cell_length_c                   7.759(1)
_cell_volume                     383.8
_refine_ls_R_factor_all          0.047
_cod_original_formula_sum        'H2 Cu3 O9 V2'
_cod_database_code               1000253
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 e 0.1625(1) 0.25 0.7041(1) 1. 0 d
Cu3 Cu2+ 2 e 0.3237(1) 0.25 0.0703(1) 1. 0 d
V1 V5+ 2 e 0.6613(1) 0.25 0.7841(1) 1. 0 d
V2 V5+ 2 e 0.7332(2) 0.25 0.3335(1) 1. 0 d
O1 O2- 2 e 0.0962(6) 0.25 -0.0595(6) 1. 0 d
O2 O2- 4 f 0.2382(5) -0.0370(6) 0.1297(5) 1. 0 d
O3 O2- 2 e 0.4465(7) 0.25 0.8263(7) 1. 0 d
O4 O2- 4 f 0.8613(5) 0.4542(6) 0.2960(5) 1. 0 d
O5 O2- 2 e 0.5396(7) 0.25 0.2142(8) 1. 0 d
O6 O2- 2 e 0.6803(9) 0.25 -0.4425(8) 1. 0 d
O7 O2- 2 e 0.212(1) 0.25 0.4576(9) 1. 2 d
H1 H1+ 4 f -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
V5+ 5.000
O2- -2.000
H1+ 1.000
