#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/79/1517987.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_1517987
loop_
_publ_author_name
'Tachez, Michel'
'Theobald, Francois'
'Bernard, Jean'
'Hewat, Alan W.'
_publ_section_title
;
 Intercalation of water molecules in a layer structure VOPO4. Crystal
 structure of VOPO4.2D2O
;
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              291
_journal_page_last               300
_journal_volume                  19
_journal_year                    1982
_chemical_formula_sum            'D4 O7 P V'
_chemical_formula_weight         201.95
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      85
_symmetry_space_group_name_Hall  'P 4ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n :1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.2154(2)
_cell_length_b                   6.2154(2)
_cell_length_c                   7.4029(7)
_cell_measurement_temperature    300
_cell_volume                     285.98(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  Diffractometer
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.909
_diffrn_source                   neutron
_exptl_crystal_density_diffrn    2.345
_pd_instr_location               Grenoble-D1A
_pd_meas_2theta_range_inc        0.05000
_pd_meas_2theta_range_max        160.00000
_pd_meas_2theta_range_min        6.00000
_pd_meas_number_of_points        3080
_pd_meas_scan_method             step
_refine_ls_number_reflns         288
_refine_ls_R_I_factor            18.6
_cod_data_source_file            VOPO4-2D2O.cif
_cod_data_source_block           VOPO4-2D2O
_cod_original_sg_symbol_H-M      'P 4/n:1'
_cod_database_code               1517987
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,1/2+x,z
3 -x,-y,z
4 1/2+y,1/2-x,z
5 1/2-x,1/2-y,-z
6 y,-x,-z
7 1/2+x,1/2+y,-z
8 -y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
V V Uiso 0.00000 0.50000 0.56800 1.000 0.0063
P P Uani 0.00000 0.00000 0.50000 1.000 0.064(5)
O1 O Uani 0.00000 0.50000 0.3750(10) 1.000 0.057(3)
O2 O Uani 0.498(2) 0.6988(5) 0.3757(6) 1.000 0.0536(14)
O3 O Uani 0.00000 0.50000 0.905(2) 1.000 0.086(5)
O4 O Uani 0.00000 0.00000 0.092(4) 0.500 0.11(10)
D1 D Uani 0.148(3) 0.480(10) 0.944(2) 0.500 0.128(5)
D2 D Uani 0.551(3) 0.429(6) 0.062(16) 0.500 0.26(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 V O2 102.55(13) . 5_566 yes
O1 V O2 102.55(13) . 6_466 yes
O1 V O2 102.55(13) . 7_446 yes
O1 V O2 102.55(13) . 8_656 yes
O2 V O2 87.3(5) 5_566 6_466 yes
O2 V O2 154.90(19) 5_566 7_446 yes
O2 V O2 87.3(5) 5_566 8_656 yes
O2 V O2 87.3(5) 6_466 7_446 yes
O2 V O2 154.90(19) 6_466 8_656 yes
O2 V O2 87.3(5) 7_446 8_656 yes
O2 P O2 106.7(2) 2_545 4_455 yes
O2 P O2 110.9(6) 2_545 5_556 yes
O2 P O2 110.9(6) 2_545 7_446 yes
O2 P O2 110.9(6) 4_455 5_556 yes
O2 P O2 110.9(6) 4_455 7_446 yes
O2 P O2 106.7(2) 5_556 7_446 yes
V O2 P 130.8(3) 5_566 2_555 yes
D1 O3 D1 85(5) . 2_555 yes
D1 O3 D1 145(2) . 3_565 yes
D1 O3 D1 85(5) . 4_455 yes
D1 O3 D1 85(5) 2_555 3_565 yes
D1 O3 D1 145(2) 2_555 4_455 yes
D1 O3 D1 85(5) 3_565 4_455 yes
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
V O1 1.429(7) . yes
V O2 1.918(3) 5_566 yes
V O2 1.918(3) 6_466 yes
V O2 1.918(3) 7_446 yes
V O2 1.918(3) 8_656 yes
P O2 1.541(4) 2_545 yes
P O2 1.541(4) 4_455 yes
P O2 1.541(4) 5_556 yes
P O2 1.541(4) 7_446 yes
O3 D1 0.97(2) . yes
O3 D1 0.97(2) 2_555 yes
O3 D1 0.97(2) 3_565 yes
O3 D1 0.97(2) 4_455 yes
