#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/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
'Ouellette, Wayne'
'Yu, Ming Hui'
'O'Connor, Charles J.'
'Zubieta, Jon'
_publ_section_title
;
 Structural Diversity of the Oxovanadium Organodiphosphonate System:
 A Platform for the Design of Void Channels
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3224
_journal_page_last               3239
_journal_paper_doi               10.1021/ic0517422
_journal_volume                  45
_journal_year                    2006
_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
_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_original_formula_sum        'C H4 O3 P0.50 V0.50'
_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_
_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 . ?
