#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/11/1101177.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_1101177
loop_
_publ_author_name
'Jon Zubieta'
'Wayne Ouellette'
_chemical_formula_sum            'C H4 O3 P0.5 V0.5'
_chemical_formula_weight         105.00
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   7.4362(5)
_cell_length_b                   19.1491(12)
_cell_length_c                   9.3446(6)
_cell_measurement_temperature    90(2)
_cell_volume                     1330.64(15)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    2.096
_[local]_cod_chemical_formula_sum_orig 'C H4 O3 P0.50 V0.50'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1101177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.20583(8) 0.25889(3) 0.7500 0.00606(17) Uani 1 2 d S . .
P1 P 0.0000 0.18052(4) 0.48448(9) 0.0050(2) Uani 1 2 d S . .
O1 O 0.0000 0.23467(12) 0.6099(3) 0.0068(5) Uani 1 2 d S . .
O2 O 0.3276(2) 0.31228(9) 0.60042(18) 0.0098(4) Uani 1 1 d . . .
O3 O 0.0000 0.3486(2) 0.7500 0.0088(7) Uani 1 4 d S . .
O4 O 0.3053(3) 0.18516(14) 0.7500 0.0131(5) Uani 1 2 d S . .
O90A O 0.0000 0.3999(4) 0.4759(6) 0.0290(19) Uani 0.670(19) 2 d SP A 1
O90B O 0.0000 0.4456(11) 0.537(2) 0.060(8) Uani 0.330(19) 2 d SP A 2
O91 O 0.0000 0.528(3) 0.7500 0.57(5) Uani 1 4 d S . .
C1 C 0.0000 0.09621(17) 0.5641(4) 0.0084(6) Uani 1 2 d S . .
H1A H 0.1073 0.0923 0.6263 0.010 Uiso 0.50 1 calc PR . .
H1B H -0.1073 0.0923 0.6263 0.010 Uiso 0.50 1 calc PR . .
C2 C 0.0000 0.03485(17) 0.4601(4) 0.0109(7) Uani 1 2 d S . .
H2A H 0.1077 0.0376 0.3981 0.013 Uiso 0.50 1 calc PR . .
H2B H -0.1077 0.0376 0.3981 0.013 Uiso 0.50 1 calc PR . .
H3 H 0.0000 0.370(3) 0.693(6) 0.040(19) Uiso 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0047(3) 0.0091(3) 0.0043(3) 0.000 0.000 -0.0005(2)
P1 0.0053(4) 0.0069(4) 0.0028(4) 0.0002(3) 0.000 0.000
O1 0.0063(11) 0.0102(11) 0.0040(10) -0.0013(9) 0.000 0.000
O2 0.0092(8) 0.0120(8) 0.0081(8) -0.0007(6) 0.0037(7) -0.0013(6)
O3 0.0090(16) 0.0106(17) 0.0068(17) 0.000 0.000 0.000
O4 0.0082(12) 0.0137(12) 0.0174(13) 0.000 0.000 0.0011(10)
O90A 0.034(3) 0.033(4) 0.020(3) 0.005(2) 0.000 0.000
O90B 0.041(7) 0.064(14) 0.073(14) 0.053(12) 0.000 0.000
O91 0.31(4) 1.22(15) 0.16(3) 0.000 0.000 0.000
C1 0.0113(15) 0.0075(14) 0.0065(14) 0.0006(12) 0.000 0.000
C2 0.0170(16) 0.0085(16) 0.0072(15) -0.0009(12) 0.000 0.000
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 O4 1.594(3) . ?
V1 O2 1.9541(18) . ?
V1 O2 1.9541(18) 10_557 ?
V1 O1 2.0669(17) 10_557 ?
V1 O1 2.0669(17) . ?
V1 O3 2.300(3) . ?
V1 V1 3.0611(11) 3_556 ?
P1 O2 1.5142(18) 8_456 ?
P1 O2 1.5142(18) 13_556 ?
P1 O1 1.565(2) . ?
P1 C1 1.778(3) . ?
O1 V1 2.0669(17) 3_556 ?
O2 P1 1.5142(18) 13_556 ?
O3 V1 2.300(3) 3_556 ?
O3 H3 0.67(5) . ?
C1 C2 1.524(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C2 1.529(7) 9_556 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?