#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/12/1101201.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_1101201
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            'C3 H10 O6 P V'
_chemical_formula_weight         224.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.606(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0943(12)
_cell_length_b                   5.2746(4)
_cell_length_c                   10.1660(8)
_cell_measurement_temperature    90(2)
_cell_volume                     753.32(10)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.975
_cod_duplicate_entry             1101179
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.80978(4) 1.10864(9) 0.34935(5) 0.00629(17) Uani 1 1 d . . .
P1 P 0.78928(6) 0.89833(14) 0.64335(8) 0.0056(2) Uani 1 1 d . . .
O1 O 0.83060(16) 0.8711(4) 0.5071(2) 0.0066(4) Uani 1 1 d . . .
O2 O 0.69779(18) 1.1387(5) 0.3533(3) 0.0147(5) Uani 1 1 d . . .
O4 O 0.82384(17) 1.3433(4) 0.1979(2) 0.0096(5) Uani 1 1 d . . .
O5 O 0.82557(16) 0.8194(4) 0.2303(2) 0.0098(5) Uani 1 1 d . . .
O90 O 0.9749(2) 1.0732(5) 0.3368(3) 0.0144(5) Uani 1 1 d . . .
O91 O 0.86291(19) 1.3819(4) 0.4743(3) 0.0112(5) Uani 1 1 d . . .
C1 C 0.6621(2) 0.8820(6) 0.6241(3) 0.0094(6) Uani 1 1 d . . .
H1A H 0.6371 0.8844 0.7123 0.011 Uiso 1 1 calc R . .
H1B H 0.6373 1.0338 0.5754 0.011 Uiso 1 1 calc R . .
C2 C 0.6254(3) 0.6442(7) 0.5501(4) 0.0200(8) Uani 1 1 d . . .
H2A H 0.6473 0.6486 0.4600 0.024 Uiso 1 1 calc R . .
H2B H 0.6545 0.4937 0.5954 0.024 Uiso 1 1 calc R . .
C3 C 0.5194(3) 0.6129(8) 0.5394(5) 0.0264(9) Uani 1 1 d . . .
H3A H 0.4905 0.7683 0.4991 0.032 Uiso 1 1 calc R . .
H3B H 0.4982 0.5996 0.6297 0.032 Uiso 1 1 calc R . .
H90A H 1.017(5) 1.123(12) 0.397(7) 0.06(2) Uiso 1 1 d . . .
H90B H 0.989(5) 0.969(15) 0.309(7) 0.06(2) Uiso 1 1 d . . .
H91A H 0.857(4) 1.352(10) 0.547(6) 0.031(15) Uiso 1 1 d . . .
H91B H 0.856(6) 1.530(16) 0.465(8) 0.08(2) Uiso 1 1 d . . .
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 1.590(3) . ?
V1 O5 1.971(2) . ?
V1 O4 1.998(2) . ?
V1 O91 2.025(2) . ?
V1 O1 2.038(2) . ?
V1 O90 2.348(3) . ?
P1 O5 1.513(2) 4_576 ?
P1 O4 1.536(2) 4_586 ?
P1 O1 1.552(2) . ?
P1 C1 1.790(3) . ?
O4 P1 1.536(2) 4_585 ?
O5 P1 1.513(2) 4_575 ?
O90 H90A 0.86(7) . ?
O90 H90B 0.66(8) . ?
O91 H91A 0.77(6) . ?
O91 H91B 0.79(8) . ?
C1 C2 1.530(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.499(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C3 1.513(7) 3_666 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
