#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000120.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_1000120
_chemical_name_systematic
;
Oxovanadium bis(dihydrogenphosphate(I)) hydrate
;
_chemical_formula_structural       '(V O) (H2 P O2)2 (H2 O)'
_chemical_formula_analytical       '(V O) (H2 P O2)2 (H2 O)1.17'
_chemical_formula_sum              'H6 O6 P2 V'
_publ_section_title
;
Ab initio crystal structure determination of V O (H2 P O2) .(H2 O) from
X-ray and neutron powder diffraction data. A monodimensional
vanadium(IV) hypophosphite
;
loop_
_publ_author_name
  'Le Bail, A'
  'Marcos, M D'
  'Amoros, P'
_journal_name_full                 'Inorganic Chemistry'
_journal_coden_ASTM                INOCAJ
_journal_volume                    33
_journal_year                      1994
_journal_page_first                2607
_journal_page_last                 2613
_cell_length_a                     12.195(5)
_cell_length_b                     8.111(1)
_cell_length_c                     7.651(3)
_cell_angle_alpha                  90
_cell_angle_beta                   122.69(3)
_cell_angle_gamma                  90
_cell_volume                       636.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V4+    4.000
  P1+    1.000
  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
  V1    V4+    4 e 0. 0.7582(4) 0.25 1.  0 d
  P1    P1+    8 f 0.227(2) 0.658(2) 0.725(3) 1.  0 d
  O1    O2-    8 f 0.145(1) 0.786(2) 0.553(2) 1.  0 d
  O2    O2-    8 f 0.122(1) 0.792(2) 0.152(2) 1.  0 d
  O3    O2-    4 e 0. 0.049(3) 0.25 1.  2 d
  O4    O2-    4 e 0. 0.562(2) 0.25 1.  0 d
  H1    H1+    8 f 0.181(2) 0.633(2) 0.833(3) 1.  0 d
  H2    H1+    8 f 0.211(2) 0.516(3) 0.624(2) 1.  0 d
  H3    H1+    8 f 0.027(2) 0.121(2) 0.375(3) 1.  0 d
_refine_ls_R_factor_all            0.046