#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011223.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_2011223
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  921
_journal_page_last  922
_publ_section_title
;
Triaqua(oxalato-O,O')oxovanadium(IV) dihydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Belaj, Ferdinand'
  'Basch, Angelika'
  'Udo Muster'
_chemical_formula_moiety  '[V O (C2 O4) (H2 O)3] , 2H2 O'
_chemical_formula_sum  'C2 H10 O10 V'
_chemical_formula_iupac  '[V O (C2 O4) (H2 O)3] , 2H2 O'
_chemical_formula_weight  245.04
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  7.152(2)
_cell_length_b  8.806(3)
_cell_length_c  14.004(4)
_cell_angle_alpha  90.00
_cell_angle_beta  95.60(2)
_cell_angle_gamma  90.00
_cell_volume  877.8(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.854
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  V1  .69101(3)  .23279(3) 1.011215(18)  .01970(10) Uani d . 1 . . V
  O1  .6774(2)  .07947(16) 1.06842(10)  .0400(3) Uani d . 1 . . O
  C1  .3489(2)  .24579(17)  .89664(11)  .0204(3) Uani d . 1 . . C
  O11  .41590(15)  .28023(13)  .98177(8)  .0230(2) Uani d . 1 . . O
  O12  .18368(16)  .25336(14)  .86472(9)  .0280(3) Uani d . 1 . . O
  C2  .4959(2)  .18958(18)  .83150(11)  .0220(3) Uani d . 1 . . C
  O21  .65671(15)  .15923(13)  .87479(8)  .0252(2) Uani d . 1 . . O
  O22  .45245(16)  .17608(17)  .74501(8)  .0338(3) Uani d . 1 . . O
  O2  .70923(18)  .37928(15) 1.12290(8)  .0286(3) Uani d . 1 . . O
  H21  .635(4)  .366(3) 1.1646(19)  .047(7) Uiso d . 1 . . H
  H22  .820(4)  .397(3) 1.1502(17)  .047(7) Uiso d . 1 . . H
  O3  .97186(18)  .2378(2) 1.01112(11)  .0390(4) Uani d . 1 . . O
  H31 1.024(4)  .247(3)  .970(2)  .044(7) Uiso d . 1 . . H
  H32 1.039(4)  .204(3) 1.051(2)  .057(8) Uiso d . 1 . . H
  O4  .7211(2)  .45260(15)  .93104(10)  .0324(3) Uani d . 1 . . O
  H41  .783(3)  .475(3)  .889(2)  .050(7) Uiso d . 1 . . H
  H42  .698(3)  .528(3)  .9518(17)  .040(6) Uiso d . 1 . . H
  O5  .0442(2)  .0325(2)  .71390(10)  .0349(3) Uani d . 1 . . O
  H51  .001(4)  -.033(4)  .738(2)  .076(11) Uiso d . 1 . . H
  H52  .094(5)  .086(4)  .748(2)  .067(10) Uiso d . 1 . . H
  O6  .17664(19)  .37958(17)  .65774(9)  .0313(3) Uani d . 1 . . O
  H61  .258(4)  .318(3)  .6810(18)  .044(7) Uiso d . 1 . . H
  H62  .233(3)  .450(3)  .6434(18)  .049(7) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  V1  .01762(14)  .02305(15)  .01830(14)  .00068(9)  .00111(9)  .00011(9)
  O1  .0448(8)  .0315(7)  .0423(8)  -.0022(6)  -.0021(6)  .0105(6)
  C1  .0192(6)  .0225(7)  .0198(6)  .0010(5)  .0038(5)  .0021(5)
  O11  .0185(5)  .0301(5)  .0207(5)  .0014(4)  .0029(4)  -.0051(4)
  O12  .0187(5)  .0410(7)  .0243(5)  .0039(5)  .0013(4)  .0010(5)
  C2  .0202(6)  .0254(7)  .0208(7)  .0017(5)  .0037(5)  -.0026(5)
  O21  .0191(5)  .0313(6)  .0251(5)  .0054(4)  .0011(4)  -.0076(4)
  O22  .0254(6)  .0562(8)  .0199(5)  .0057(5)  .0021(4)  -.0063(5)
  O2  .0245(6)  .0413(7)  .0206(5)  -.0075(5)  .0057(4)  -.0064(5)
  O3  .0179(6)  .0741(11)  .0253(6)  .0096(6)  .0035(5)  .0104(7)
  O4  .0436(7)  .0242(6)  .0317(7)  .0005(5)  .0160(6)  .0025(5)
  O5  .0316(6)  .0433(8)  .0292(6)  -.0074(6)  .0006(5)  .0009(6)
  O6  .0313(6)  .0313(6)  .0302(6)  -.0051(5)  -.0030(5)  .0033(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  V1 O1 . 1.5778(14) yes
  V1 O2 . 2.0218(13) yes
  V1 O3 . 2.0093(14) yes
  V1 O4 . 2.2585(14) yes
  V1 O11 . 2.0144(12) yes
  V1 O21 . 2.0096(12) yes
  C1 C2 . 1.539(2) yes
  C1 O11 . 1.2771(19) yes
  C1 O12 . 1.2240(19) yes
  C2 O21 . 1.2749(18) yes
  C2 O22 . 1.2265(19) yes
  O2 H21 .  .83(3) ?
  O2 H22 .  .86(3) ?
  O3 H31 .  .72(3) ?
  O3 H32 .  .76(3) ?
  O4 H41 .  .79(3) ?
  O4 H42 .  .75(3) ?
  O5 H51 .  .75(4) ?
  O5 H52 .  .74(4) ?
  O6 H61 .  .84(3) ?
  O6 H62 .  .77(3) ?
_cod_database_code 2011223