#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101178.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
'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            'C1.25 H4.5 O3 P0.5 V0.5'
_chemical_formula_weight         108.50
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   7.4330(4)
_cell_length_b                   9.3673(5)
_cell_length_c                   21.8357(11)
_cell_measurement_temperature    90(2)
_cell_volume                     1520.36(14)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.896
_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        'C1.25 H4.50 O3 P0.50 V0.50'
_cod_database_code               1101178
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'
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_
_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 ?
