#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1101178.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_1101178
loop_
_publ_author_name
 'Jon Zubieta'
'Wayne Ouellette'
_chemical_formula_sum            'C1.25 H4.5 O3 P0.5 V0.5'
_[local]_cod_chemical_formula_sum_orig 'C1.25 H4.50 O3 P0.50 V0.50'
_chemical_formula_weight  108.50
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'I m m m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -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+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, 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+1/2'
 '-x+1/2, y+1/2, z+1/2'
_cell_length_a  7.4330(4)
_cell_length_b  9.3673(5)
_cell_length_c  21.8357(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1520.36(14)
_cell_formula_units_Z  16
_cell_measurement_temperature  90(2)
_exptl_crystal_density_diffrn  1.896
_diffrn_ambient_temperature  90(2)
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 0.20623(6) 0.5000 0.255827(18) 0.00709(11) Uani 1 2 d S . .
P1 P 0.0000 0.23216(6) 0.18855(3) 0.00584(13) Uani 1 2 d S . .
O1 O 0.0000 0.36095(19) 0.23435(8) 0.0083(3) Uani 1 2 d S . .
O2 O 0.3077(3) 0.5000 0.19139(9) 0.0162(4) Uani 1 2 d S . .
O3 O 0.32738(18) 0.35137(14) 0.30350(6) 0.0118(3) Uani 1 1 d . . .
O90 O 0.0000 0.5000 0.33395(12) 0.0101(5) Uani 1 4 d S . .
O91 O 0.0000 0.2371(2) 0.38060(12) 0.0265(5) Uani 1 2 d S . .
O92 O 0.4376(10) 0.3609(7) 0.0000 0.0521(19) Uani 0.50 2 d SP . .
C1 C 0.0000 0.3070(3) 0.11351(11) 0.0118(4) Uani 1 2 d S . .
H1A H -0.1072 0.3691 0.1097 0.014 Uiso 0.50 1 calc PR . .
H1B H 0.1072 0.3691 0.1097 0.014 Uiso 0.50 1 calc PR . .
C2 C 0.0000 0.2038(3) 0.05932(12) 0.0144(5) Uani 1 2 d S . .
H2A H 0.1080 0.1421 0.0610 0.017 Uiso 0.50 1 calc PR . .
H2B H -0.1080 0.1421 0.0610 0.017 Uiso 0.50 1 calc PR . .
C3 C 0.0000 0.2897(4) 0.0000 0.0222(9) Uani 1 4 d S . .
H3A H 0.1073 0.3523 0.0000 0.027 Uiso 0.50 2 calc SPR . .
H3B H -0.1073 0.3523 0.0000 0.027 Uiso 0.50 2 calc SPR . .
H90 H 0.0000 0.437(4) 0.3531(19) 0.030(12) 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 0.00636(18) 0.00626(18) 0.00863(18) 0.000 -0.00014(13) 0.000
P1 0.0068(3) 0.0042(2) 0.0064(2) -0.00001(18) 0.000 0.000
O1 0.0083(7) 0.0066(7) 0.0098(7) -0.0022(6) 0.000 0.000
O2 0.0109(9) 0.0260(10) 0.0116(8) 0.000 0.0016(7) 0.000
O3 0.0118(6) 0.0092(5) 0.0143(6) -0.0021(5) -0.0028(5) 0.0042(4)
O90 0.0137(12) 0.0081(11) 0.0083(11) 0.000 0.000 0.000
O91 0.0382(13) 0.0162(10) 0.0252(12) 0.0075(9) 0.000 0.000
O92 0.070(5) 0.052(4) 0.034(3) 0.000 0.000 0.009(3)
C1 0.0186(11) 0.0093(10) 0.0075(9) 0.0001(8) 0.000 0.000
C2 0.0244(13) 0.0094(10) 0.0094(10) -0.0001(8) 0.000 0.000
C3 0.046(3) 0.0118(16) 0.0090(15) 0.000 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 O2 1.596(2) . ?
V1 O3 1.9578(13) . ?
V1 O3 1.9578(13) 11_565 ?
V1 O1 2.0655(12) . ?
V1 O1 2.0656(12) 2_565 ?
V1 O90 2.293(2) . ?
V1 V1 3.0658(8) 2_565 ?
P1 O3 1.5128(13) 8_455 ?
P1 O3 1.5128(13) 13 ?
P1 O1 1.5670(18) . ?
P1 C1 1.782(3) . ?
O1 V1 2.0656(12) 2_565 ?
O3 P1 1.5128(13) 13 ?
O90 V1 2.293(2) 2_565 ?
C1 C2 1.528(4) . ?
C2 C3 1.525(3) . ?
C3 C2 1.525(3) 10 ?
_cod_database_code 1101178