#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101180.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_1101180
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            'C4.5 H10 O3.5 P V0.5'
_chemical_formula_weight         176.57
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   8.9297(3)
_cell_length_b                   8.9297(3)
_cell_length_c                   34.847(2)
_cell_measurement_temperature    90(2)
_cell_volume                     2778.6(2)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.688
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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        'C4.50 H10 O3.50 P V0.50'
_cod_database_code               1101180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
V1A V 0.5000 0.5000 0.32005(2) 0.0050(2) Uani 0.893(3) 4 d SP . 1
V1B V 0.5000 0.5000 0.2928(2) 0.020(2) Uani 0.107(3) 4 d SP . 2
V2A V 0.5000 0.5000 0.20912(2) 0.0042(2) Uani 0.805(3) 4 d SP . 1
V2B V 0.5000 0.5000 0.18190(12) 0.0142(12) Uani 0.195(3) 4 d SP . 2
P1 P 0.71239(7) 0.21156(7) 0.310348(12) 0.00707(12) Uani 1 1 d . . .
O1 O 0.87683(18) 0.17397(16) 0.30592(4) 0.0095(4) Uani 1 1 d . . .
O2 O 0.62540(18) 0.13161(17) 0.27647(4) 0.0106(3) Uani 1 1 d . . .
H2 H 0.5384 0.1668 0.2749 0.016 Uiso 1 1 calc R . .
O3 O 0.68533(18) 0.37973(18) 0.30925(4) 0.0088(3) Uani 1 1 d . . .
O4 O 0.5000 0.5000 0.36583(9) 0.0079(6) Uani 0.84 4 d SP . .
O5 O 0.5000 0.5000 0.25372(9) 0.0149(6) Uani 1 4 d S . .
O6 O 0.5000 0.5000 0.1371(5) 0.015(4) Uani 0.16 4 d SP . .
C1 C 0.6460(2) 0.1383(2) 0.35499(5) 0.0104(3) Uani 1 1 d . . .
H1A H 0.5388 0.1643 0.3579 0.012 Uiso 1 1 calc R . .
H1B H 0.6539 0.0278 0.3545 0.012 Uiso 1 1 calc R . .
C2 C 0.7328(3) 0.1981(3) 0.38988(6) 0.0162(5) Uani 1 1 d . . .
H2A H 0.8372 0.1611 0.3889 0.019 Uiso 1 1 calc R . .
H2B H 0.7355 0.3089 0.3889 0.019 Uiso 1 1 calc R . .
C3 C 0.6600(3) 0.1480(3) 0.42719(5) 0.0149(4) Uani 1 1 d . . .
H3A H 0.6526 0.0373 0.4272 0.018 Uiso 1 1 calc R . .
H3B H 0.5568 0.1885 0.4282 0.018 Uiso 1 1 calc R . .
C4 C 0.7437(3) 0.1971(3) 0.46313(6) 0.0189(5) Uani 1 1 d . . .
H4A H 0.7553 0.3074 0.4627 0.023 Uiso 1 1 calc R . .
H4B H 0.8451 0.1523 0.4629 0.023 Uiso 1 1 calc R . .
C5 C 0.6637(4) 0.1515(4) 0.5000 0.0172(6) Uani 1 2 d S . .
H5A H 0.5625 0.1967 0.5000 0.021 Uiso 1 2 calc SR . .
H5B H 0.6512 0.0413 0.5000 0.021 Uiso 1 2 calc SR . .
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
V1A O4 1.595(3) . ?
V1A O3 2.0084(16) 4_565 ?
V1A O3 2.0084(16) 2_665 ?
V1A O3 2.0084(16) 3_655 ?
V1A O3 2.0084(16) . ?
V1B O5 1.563(9) . ?
V1B O3 2.054(3) 4_565 ?
V1B O3 2.054(3) . ?
V1B O3 2.054(3) 2_665 ?
V1B O3 2.054(3) 3_655 ?
V2A O5 1.554(3) . ?
V2A O1 1.9743(15) 13_655 ?
V2A O1 1.9743(15) 16_545 ?
V2A O1 1.9743(15) 15_565 ?
V2A O1 1.9743(15) 14_455 ?
V2B O6 1.560(2) . ?
V2B O1 1.9501(18) 13_655 ?
V2B O1 1.9501(18) 16_545 ?
V2B O1 1.9501(18) 15_565 ?
V2B O1 1.9501(18) 14_455 ?
P1 O1 1.5141(17) . ?
P1 O3 1.5215(17) . ?
P1 O2 1.5834(13) . ?
P1 C1 1.7886(18) . ?
O1 V2B 1.9501(18) 13_655 ?
O1 V2A 1.9743(15) 13_655 ?
O2 H2 0.8400 . ?
C1 C2 1.538(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.521(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.523(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.525(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C4 1.525(3) 10_556 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
