#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/12/1101212.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_1101212
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            'C6 H17 N O9 P2 V2'
_chemical_formula_weight         411.03
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.4228(9)
_cell_length_b                   10.2047(6)
_cell_length_c                   18.7078(11)
_cell_measurement_temperature    90(2)
_cell_volume                     2858.9(3)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.910
_cod_duplicate_entry             1101190
_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      'C 2/c'
_cod_database_code               1101212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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 0.16434(2) 0.12191(3) 1.08617(2) 0.01086(11) Uani 1 1 d . . .
V2A V 0.24587(4) -0.05145(5) 0.78487(3) 0.01083(19) Uani 0.6719(19) 1 d P . 1
V2B V 0.18727(8) -0.08297(11) 0.78053(6) 0.0095(4) Uani 0.3281(19) 1 d P . 2
P1 P 0.20897(4) 0.11803(5) 0.92278(3) 0.01206(13) Uani 1 1 d . . .
P2 P 0.16486(4) 0.16431(5) 0.66595(3) 0.01312(13) Uani 1 1 d . . .
O1 O 0.20873(11) 0.29907(16) 1.07397(9) 0.0169(3) Uani 1 1 d . . .
O2 O 0.05895(12) 0.14660(18) 1.06552(12) 0.0248(4) Uani 1 1 d . . .
O3 O 0.21375(16) 0.1469(2) 1.19040(10) 0.0286(5) Uani 1 1 d . . .
O4 O 0.17016(11) -0.06951(15) 1.10343(9) 0.0144(3) Uani 1 1 d . . .
O5 O 0.20323(12) 0.06928(16) 0.99908(9) 0.0169(3) Uani 1 1 d . . .
O6 O 0.20899(12) -0.00534(15) 0.87631(9) 0.0156(3) Uani 1 1 d . . .
O7 O 0.26731(11) -0.22657(16) 0.83215(9) 0.0161(3) Uani 1 1 d . . .
O8A O 0.34256(18) 0.0063(3) 0.79112(16) 0.0178(8) Uani 0.583(6) 1 d P . 1
O8B O 0.0898(3) -0.1363(6) 0.7696(2) 0.0388(18) Uani 0.417(6) 1 d P . 2
O9 O 0.17724(16) 0.09530(18) 0.73993(10) 0.0275(4) Uani 1 1 d . . .
N1 N 0.12460(15) 0.8109(2) 0.95471(14) 0.0229(5) Uani 1 1 d . . .
H1A H 0.1475 0.8386 0.9168 0.034 Uiso 1 1 calc R . .
H1B H 0.1498 0.8573 0.9960 0.034 Uiso 1 1 calc R . .
H1C H 0.0644 0.8234 0.9431 0.034 Uiso 1 1 calc R . .
C1 C 0.11188(16) 0.2159(2) 0.88569(13) 0.0166(4) Uani 1 1 d . . .
H1D H 0.1099 0.2886 0.9203 0.020 Uiso 1 1 calc R . .
H1E H 0.1182 0.2551 0.8388 0.020 Uiso 1 1 calc R . .
C2 C 0.02267(16) 0.1416(2) 0.87133(14) 0.0179(5) Uani 1 1 d . . .
H2A H 0.0182 0.0812 0.8292 0.021 Uiso 1 1 calc R . .
H2B H 0.0202 0.0887 0.9151 0.021 Uiso 1 1 calc R . .
C3 C 0.05552(16) 0.2375(2) 0.64545(14) 0.0192(5) Uani 1 1 d . . .
H3A H 0.0503 0.2923 0.6879 0.023 Uiso 1 1 calc R . .
H3B H 0.0503 0.2964 0.6026 0.023 Uiso 1 1 calc R . .
C4 C 0.14445(19) 0.6685(3) 0.96835(17) 0.0268(6) Uani 1 1 d . . .
H4A H 0.1968 0.6447 0.9490 0.032 Uiso 1 1 calc R . .
H4B H 0.1601 0.6521 1.0221 0.032 Uiso 1 1 calc R . .
C5 C 0.0678(3) 0.5837(3) 0.9331(2) 0.0448(9) Uani 1 1 d . . .
H5A H 0.0136 0.6134 0.9481 0.054 Uiso 1 1 calc R . .
H5B H 0.0803 0.4923 0.9502 0.054 Uiso 1 1 calc R . .
C6 C 0.0509(5) 0.5879(6) 0.8508(3) 0.092(2) Uani 1 1 d . . .
H6A H 0.0457 0.6793 0.8342 0.139 Uiso 1 1 calc R . .
H6B H -0.0047 0.5413 0.8290 0.139 Uiso 1 1 calc R . .
H6C H 0.1006 0.5459 0.8354 0.139 Uiso 1 1 calc R . .
H3 H 0.220(3) 0.213(5) 1.195(2) 0.054(14) 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 1.5982(18) . ?
V1 O3 1.933(2) . ?
V1 O5 1.9417(17) . ?
V1 O1 1.9656(17) . ?
V1 O4 1.9785(16) . ?
V2A O8A 1.582(3) . ?
V2A O9 1.909(2) . ?
V2A O3 1.974(2) 6 ?
V2A O6 1.9842(17) . ?
V2A O7 1.9864(17) . ?
V2B O8B 1.566(4) . ?
V2B O6 1.9141(19) . ?
V2B O3 1.940(2) 6 ?
V2B O9 1.963(2) . ?
V2B O7 2.0084(19) . ?
P1 O1 1.5146(17) 7_557 ?
P1 O6 1.5299(16) . ?
P1 O5 1.5340(16) . ?
P1 C1 1.795(2) . ?
P2 O7 1.5225(17) 4_556 ?
P2 O9 1.5235(18) . ?
P2 O4 1.5350(16) 6 ?
P2 C3 1.800(3) . ?
O1 P1 1.5146(17) 7_557 ?
O3 V2B 1.940(2) 6_556 ?
O3 V2A 1.975(2) 6_556 ?
O3 H3 0.68(5) . ?
O4 P2 1.5351(16) 6_556 ?
O7 P2 1.5224(17) 4_546 ?
N1 C4 1.494(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C1 C2 1.537(3) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C2 C3 1.526(3) 2_556 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C2 1.526(3) 2_556 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.486(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.500(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
