#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/01/1000120.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
loop_
_publ_author_name
'Le Bail, A'
'Marcos, M D'
'Amoros, P'
_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
;
_journal_coden_ASTM              INOCAJ
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2607
_journal_page_last               2613
_journal_paper_doi               10.1021/ic00090a021
_journal_volume                  33
_journal_year                    1994
_chemical_formula_analytical     '(V O) (H2 P O2)2 (H2 O)1.17'
_chemical_formula_structural     '(V O) (H2 P O2)2 (H2 O)'
_chemical_formula_sum            'H6 O6 P2 V'
_chemical_name_systematic
;
Oxovanadium bis(dihydrogenphosphate(I)) hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 122.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.195(5)
_cell_length_b                   8.111(1)
_cell_length_c                   7.651(3)
_cell_volume                     636.9
_refine_ls_R_factor_all          0.046
_cod_database_code               1000120
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P1+ 1.000
O2- -2.000
H1+ 1.000
