#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101425.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_8101425
loop_
_publ_author_name
'Fratzky, Dietmar'
'Worzala, Horst'
'Goetze, Thomas '
'Meisel, Manfred'
_publ_section_title
;
Redetermination of the crystal structure of oxovanadium(IV)hydrogen 
phosphate tetrahydrate, VOHPO₄ · 4H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              9
_journal_page_last               10
_journal_volume                  214
_journal_year                    1999
_chemical_formula_analytical     (VOHPO4)4H2O
_chemical_formula_moiety         'VO2+ (HPO4)2- 4H2O '
_chemical_formula_structural     '(V O H P O4) 4H2 O'
_chemical_formula_sum            'H9 O9 P V'
_chemical_formula_weight         234.97
_chemical_name_common
;
oxovanadium(IV)hydrogen phosphate tetrahydrate
;
_chemical_temperature_decomposition 393.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.25(3)
_cell_angle_beta                 103.65(3)
_cell_angle_gamma                108.93(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3850(10)
_cell_length_b                   8.925(2)
_cell_length_c                   13.450(3)
_cell_measurement_temperature    293(2)
_cell_volume                     700.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.554
_refine_ls_R_factor_obs          0.0337
_refine_ls_wR_factor_obs         0.0976
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as 'decomp. 120\%C'. The value 'decomp. 120\%C' was changed to
'393.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101425
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
V1 V 0.14576(5) 0.98263(4) 0.80248(2) 0.01034(9) Uani 1 d . .
V2 V 0.42365(5) 0.61337(3) 0.69129(2) 0.00991(9) Uani 1 d . .
P1 P 0.62346(7) 0.98716(5) 0.75758(3) 0.01014(11) Uani 1 d . .
P2 P -0.06222(7) 0.60994(5) 0.73081(3) 0.01019(11) Uani 1 d . .
O1 O 0.0325(2) 0.7497(2) 0.81348(11) 0.0156(3) Uani 1 d . .
O2 O 0.4678(2) 0.9832(2) 0.82813(11) 0.0168(3) Uani 1 d . .
O3 O -0.1418(2) 1.0051(2) 0.82446(11) 0.0162(3) Uani 1 d . .
O4 O 0.2911(3) 1.2266(2) 0.84887(11) 0.0180(3) Uani 1 d . .
O5 O 0.0953(3) 0.9923(2) 0.68173(11) 0.0215(3) Uani 1 d . .
O6 O 0.2270(3) 0.9867(2) 0.97659(12) 0.0238(3) Uani 1 d . .
O7 O 0.1002(2) 0.6111(2) 0.66411(11) 0.0162(3) Uani 1 d . .
O8 O 0.5254(2) 0.8466(2) 0.67383(10) 0.0145(3) Uani 1 d . .
O9 O 0.7083(2) 0.5986(2) 0.65914(11) 0.0164(3) Uani 1 d . .
O10 O 0.3004(3) 0.3684(2) 0.67059(13) 0.0206(3) Uani 1 d . .
O11 O 0.4937(3) 0.6228(2) 0.81355(11) 0.0204(3) Uani 1 d . .
O12 O 0.3127(3) 0.5779(2) 0.51945(11) 0.0201(3) Uani 1 d . .
O13 O 0.6525(3) 1.1426(2) 0.69889(12) 0.0205(3) Uani 1 d . .
O14 O -0.0938(3) 0.4603(2) 0.79376(12) 0.0224(3) Uani 1 d . .
O15 O 0.3461(3) 1.0951(2) 0.51418(13) 0.0230(3) Uani 1 d . .
O16 O 0.8622(4) 0.6631(3) 1.0050(2) 0.0336(4) Uani 1 d . .
O17 O 0.0448(3) 0.7840(2) 0.49103(13) 0.0276(4) Uani 1 d . .
O18 O 0.6876(4) 1.3332(3) 0.9956(2) 0.0386(5) Uani 1 d . .
H1 H 0.5458(76) 1.1004(54) 0.6449(34) 0.069(13) Uiso 1 d . .
H2 H 0.1231(62) 0.8707(48) 0.4879(27) 0.036(9) Uiso 1 d . .
H3 H 0.4400(72) 1.2681(49) 0.8874(31) 0.054(11) Uiso 1 d . .
H4 H 0.3229(77) 0.9993(52) 1.0183(33) 0.055(12) Uiso 1 d . .
H5 H 0.3257(67) 0.5309(46) 0.4837(29) 0.045(11) Uiso 1 d . .
H6 H 0.2065(63) 1.2561(44) 0.8840(28) 0.043(10) Uiso 1 d . .
H7 H 0.2670(73) 1.1400(51) 0.5142(32) 0.051(12) Uiso 1 d . .
H8 H 0.2326(66) 0.6261(47) 0.4931(29) 0.045(10) Uiso 1 d . .
H9 H 0.2920(57) 0.3182(41) 0.7236(28) 0.039(9) Uiso 1 d . .
H10 H 0.1877(66) 0.3157(45) 0.6251(30) 0.043(10) Uiso 1 d . .
H11 H 0.1400(112) 0.9214(85) 0.9869(49) 0.123(26) Uiso 1 d . .
H12 H -0.1706(66) 0.3670(50) 0.7547(28) 0.048(10) Uiso 1 d . .
H13 H 0.4044(85) 1.1338(60) 0.4779(38) 0.074(16) Uiso 1 d . .
H14 H 0.0457(74) 0.7624(52) 0.5447(34) 0.059(12) Uiso 1 d . .
H15 H 0.8047(102) 0.6837(72) 0.9582(45) 0.102(21) Uiso 1 d . .
H16 H 0.9660(116) 0.6632(78) 1.0085(47) 0.107(24) Uiso 1 d . .
H17 H 0.6830(91) 1.3080(68) 1.0366(39) 0.071(19) Uiso 1 d . .
H18 H 0.7173(82) 1.4324(69) 0.9952(35) 0.071(14) Uiso 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O5 1.589(2) . ?
V1 O1 1.989(2) . ?
V1 O3 1.9977(14) . ?
V1 O2 2.0016(14) . ?
V1 O4 2.086(2) . ?
V1 O6 2.273(2) . ?
V2 O11 1.5917(15) . ?
V2 O7 2.0039(14) . ?
V2 O8 2.0064(15) . ?
V2 O9 2.0077(14) . ?
V2 O10 2.057(2) . ?
V2 O12 2.235(2) . ?
P1 O3 1.5111(15) 1_655 ?
P1 O2 1.5208(14) . ?
P1 O8 1.527(2) . ?
P1 O13 1.591(2) . ?
P2 O1 1.514(2) . ?
P2 O7 1.5208(14) . ?
P2 O9 1.5230(15) 1_455 ?
P2 O14 1.580(2) . ?
O3 P1 1.5111(15) 1_455 ?
O4 H3 0.92(4) . ?
O4 H6 0.89(4) . ?
O6 H4 0.70(5) . ?
O6 H11 0.71(7) . ?
O9 P2 1.5230(15) 1_655 ?
O10 H9 0.85(4) . ?
O10 H10 0.82(4) . ?
O12 H5 0.67(4) . ?
O12 H8 0.80(4) . ?
O13 H1 0.85(5) . ?
O14 H12 0.90(4) . ?
O15 H7 0.74(4) . ?
O15 H13 0.71(5) . ?
O16 H15 0.71(6) . ?
O16 H16 0.65(7) . ?
O17 H2 0.78(4) . ?
O17 H14 0.75(4) . ?
O18 H17 0.60(5) . ?
O18 H18 0.84(6) . ?
