#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007089.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_2007089
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  283
_journal_page_last  285
_publ_section_title
;
Redetermination of Monoclinic VOHPO~4~.2H~2~O
;
loop_
_publ_author_name
  'Horst Worzala'
  'Goetze, Thomas '
  'Fratzky, Dietmar'
  'Manfred  Meisel'
_chemical_name_common  ' \a-vanadium(IV) hydrogenphosphat dihydrat'
_chemical_formula_moiety  '(V O2 +),(H O4 P 2-),2(H2 O)'
_chemical_formula_sum  'H5 O7 P V'
_chemical_formula_analytical  '(VOHPO4)2H2O'
_chemical_formula_iupac  'VOHPO4 ,2H2 O'
_chemical_formula_weight  198.95
_chemical_melting_point  'decomp. 120\%C'
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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'
_cell_length_a  7.597(2)
_cell_length_b  7.4220(10)
_cell_length_c  9.466(2)
_cell_angle_alpha  90.00
_cell_angle_beta  95.47(3)
_cell_angle_gamma  90.00
_cell_volume  531.3(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.487
_exptl_crystal_density_meas  2.479(3)
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  V  .47583(3)  .14693(3)  .24294(2)  .00918(7) Uani d . 1 . . V
  P  .71860(4)  .15044(4)  -.01271(3)  .00895(8) Uani d . 1 . . P
  O1  .69442(12)  .13399(13)  .14468(9)  .01234(17) Uani d . 1 . . O
  O2  .62124(13)  .18385(12)  .42377(10)  .01402(18) Uani d . 1 . . O
  O3  .32805(12)  .02016(12)  .09453(10)  .01462(19) Uani d . 1 . . O
  O4  .92307(13)  .18722(15)  -.01210(11)  .0177(2) Uani d . 1 . . O
  O5  .28260(14)  .08682(15)  .37142(11)  .0175(2) Uani d . 1 . . O
  O6  .57351(13)  -.14677(12)  .29533(10)  .01454(18) Uani d . 1 . . O
  O7  -.02456(15)  -.08323(18)  .26944(13)  .0242(2) Uani d . 1 . . O
  H1  -.031(4)  -.151(3)  .330(3)  .049(8) Uiso d . 1 . . H
  H2  -.109(3)  -.034(3)  .255(3)  .040(7) Uiso d . 1 . . H
  H3  .312(3)  .039(3)  .447(3)  .047(7) Uiso d . 1 . . H
  H4  .189(3)  .041(3)  .340(2)  .042(6) Uiso d . 1 . . H
  H5  .957(3)  .170(3)  -.087(3)  .045(7) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  V  .01209(11)  .00742(10)  .00788(10)  -.00026(7)  .00026(7)  -.00065(7)
  P  .01048(14)  .00866(14)  .00752(14)  -.00021(10)  -.00008(10)  -.00027(10)
  O1  .0133(4)  .0153(4)  .0083(4)  .0006(3)  .0009(3)  .0016(3)
  O2  .0208(5)  .0107(4)  .0098(4)  -.0028(3)  -.0029(3)  -.0006(3)
  O3  .0180(4)  .0107(4)  .0142(4)  .0003(3)  -.0037(3)  -.0030(3)
  O4  .0122(4)  .0228(5)  .0185(5)  -.0032(4)  .0040(4)  -.0045(4)
  O5  .0164(4)  .0218(5)  .0145(5)  -.0028(4)  .0026(4)  .0020(4)
  O6  .0191(4)  .0104(4)  .0140(4)  -.0010(3)  .0006(3)  .0005(3)
  O7  .0156(5)  .0323(6)  .0247(6)  .0029(4)  .0021(4)  .0054(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  V O6 2_655 1.6094(10) ?
  V O3 . 1.9541(10) ?
  V O2 . 1.9660(11) ?
  V O1 . 1.9815(11) ?
  V O5 . 2.0429(12) ?
  V O6 . 2.3406(10) ?
  P O3 3_655 1.5088(10) ?
  P O1 . 1.5234(10) ?
  P O2 4_565 1.5285(10) ?
  P O4 . 1.5766(11) ?
  O2 P 4_566 1.5285(10) ?
  O3 P 3_655 1.5088(10) ?
  O4 H5 .  .79(3) ?
  O5 H3 .  .81(3) ?
  O5 H4 .  .82(2) ?
  O6 V 2_645 1.6094(10) ?
  O7 H1 .  .77(3) ?
  O7 H2 .  .74(2) ?