#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000253.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
_chemical_name_systematic          'Tricopper oxide heptaoxodivanadate hydrate'
_chemical_formula_structural       'Cu3 O (V2 O7) (H2 O)'
_chemical_formula_sum              'H2 Cu3 O9 V2'
_publ_section_title
;
Room-temperature structures of oxocopper(II) vanadate(V) hydrates,
Cu~3~ V~2~ O~8~ (H~2~ O) and Cu V~2~ O~6~ (H2 O)2
;
loop_
_publ_author_name
  'Leblanc, M'
  'Ferey, G'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    46
_journal_year                      1990
_journal_page_first                15
_journal_page_last                 18
_cell_length_a                     7.444(1)
_cell_length_b                     6.658(1)
_cell_length_c                     7.759(1)
_cell_angle_alpha                  90
_cell_angle_beta                   93.57(1)
_cell_angle_gamma                  90
_cell_volume                       383.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu2+   2.000
  V5+    5.000
  O2-   -2.000
  H1+    1.000
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Cu1   0.0092(3) 0.0023(3) -0.0032(2) 0.0060(4) -0.0014(3) 0.0127(4)
  Cu2   0.0129(4) 0. -0.0002(3) 0.0067(4) 0. 0.0090(3)
  Cu3   0.0099(3) 0. -0.0048(3) 0.0099(4) 0. 0.0128(4)
  V1    0.0078(4) 0. -0.0010(3) 0.0060(4) 0. 0.0073(4)
  V2    0.0096(4) 0. -0.0010(3) 0.0067(5) 0. 0.0072(4)
  O1    0.0085(18) 0. -0.0011(15) 0.0065(20) 0. 0.0103(19)
  O2    0.0114(13) 0.0015(14) -0.0054(11) 0.0084(15) 0.0001(12) 0.0226(17)
  O3    0.0112(20) 0. -0.0029(17) 0.0182(28) 0. 0.0155(23)
  O4    0.0176(16) 0.0064(14) -0.0011(13) 0.0081(15) -0.0006(13) 0.0213(17)
  O5    0.0091(21) 0. -0.0084(18) 0.0342(38) 0. 0.0211(27)
  O6    0.0321(32) 0. 0.0072(22) 0.0256(33) 0. 0.0107(23)
  O7    0.0338(33) 0. 0.0023(24) 0.0181(30) 0. 0.0214(28)
_refine_ls_R_factor_all            0.047