#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200003.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_2200003
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2005
_journal_volume  61
_journal_page_first  m2244
_journal_page_last  m2246
_publ_section_title
;
\Aqua[<i>N</i>,<i>N</i>'-ethylenebis(<i>o</i>-vanillylideniminato-\k^2^<i>N</i>,
\<i>O</i>)]oxovanadium(IV) monohydrate
;
loop_
_publ_author_name
  'Buqin Jing'
  'Lianzhi Li'
  'Daqi Wang'
  'Tao Xu'
  'Xinglin Guo'
_chemical_formula_moiety  'C18 H20 N2 O6 V, H2 O'
_chemical_formula_sum  'C18 H22 N2 O7 V'
_chemical_formula_iupac  '[V (C18 H18 N2 O4) O (H2 O)], H2 O'
_chemical_formula_weight  429.32
_chemical_melting_point  295
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  12.613(7)
_cell_length_b  6.701(4)
_cell_length_c  22.383(12)
_cell_angle_alpha  90.00
_cell_angle_beta  94.086(10)
_cell_angle_gamma  90.00
_cell_volume  1886.9(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  273(2)
_exptl_crystal_density_diffrn  1.511
_diffrn_ambient_temperature  298(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 -0.03501(5) 0.42570(9) 0.19492(3) 0.0346(2) Uani d . 1 . . V
  N1 -0.1061(2) 0.1957(5) 0.23651(16) 0.0442(9) Uani d . 1 . . N
  N2 -0.0225(3) 0.2047(5) 0.13180(16) 0.0450(9) Uani d . 1 . . N
  O1 -0.01517(19) 0.5668(4) 0.27119(11) 0.0419(7) Uani d . 1 . . O
  O2 0.0226(2) 0.8223(5) 0.35532(13) 0.0593(9) Uani d . 1 . . O
  O3 0.07910(19) 0.5695(4) 0.15981(11) 0.0395(6) Uani d . 1 . . O
  O4 0.1938(2) 0.8578(5) 0.12422(13) 0.0564(8) Uani d . 1 . . O
  O5 -0.1394(2) 0.5289(4) 0.16521(13) 0.0508(8) Uani d . 1 . . O
  O6 0.1164(2) 0.2521(4) 0.23909(16) 0.0576(9) Uani d D 1 . . O
  O7 0.1573(2) 0.8450(4) 0.25201(13) 0.0473(7) Uani d D 1 . . O
  C1 -0.1282(3) 0.1872(6) 0.2912(2) 0.0485(11) Uani d . 1 . . C
  H1 -0.1617 0.0725 0.3037 0.058 Uiso calc R 1 . . H
  C2 -0.1053(3) 0.3418(7) 0.33511(18) 0.0420(10) Uani d . 1 . . C
  C3 -0.0506(3) 0.5195(6) 0.32307(17) 0.0355(10) Uani d . 1 . . C
  C4 -0.0320(3) 0.6558(7) 0.37104(19) 0.0462(11) Uani d . 1 . . C
  C5 -0.0658(4) 0.6171(9) 0.4268(2) 0.0640(14) Uani d . 1 . . C
  H5 -0.0527 0.7087 0.4576 0.077 Uiso calc R 1 . . H
  C6 -0.1198(4) 0.4408(9) 0.4372(2) 0.0712(16) Uani d . 1 . . C
  H6 -0.1425 0.4143 0.4750 0.085 Uiso calc R 1 . . H
  C7 -0.1391(3) 0.3081(8) 0.3924(2) 0.0572(13) Uani d . 1 . . C
  H7 -0.1758 0.1913 0.3998 0.069 Uiso calc R 1 . . H
  C8 0.0688(4) 0.9471(7) 0.4015(2) 0.0789(17) Uani d . 1 . . C
  H8A 0.1037 1.0577 0.3840 0.118 Uiso calc R 1 . . H
  H8B 0.1196 0.8719 0.4263 0.118 Uiso calc R 1 . . H
  H8C 0.0141 0.9959 0.4255 0.118 Uiso calc R 1 . . H
  C9 -0.1374(5) 0.0328(8) 0.1951(3) 0.0898(19) Uani d . 1 . . C
  H9A -0.1335 -0.0923 0.2169 0.108 Uiso calc R 1 . . H
  H9B -0.2108 0.0526 0.1802 0.108 Uiso calc R 1 . . H
  C10 -0.0742(5) 0.0186(8) 0.1463(3) 0.0844(17) Uani d . 1 . . C
  H10A -0.1182 -0.0256 0.1115 0.101 Uiso calc R 1 . . H
  H10B -0.0201 -0.0822 0.1550 0.101 Uiso calc R 1 . . H
  C11 0.0273(3) 0.2209(7) 0.08406(19) 0.0506(12) Uani d . 1 . . C
  H11 0.0240 0.1123 0.0581 0.061 Uiso calc R 1 . . H
  C12 0.0875(3) 0.3899(6) 0.06681(18) 0.0425(10) Uani d . 1 . . C
  C13 0.1106(3) 0.5531(6) 0.10500(17) 0.0362(9) Uani d . 1 . . C
  C14 0.1738(3) 0.7079(6) 0.08344(18) 0.0414(10) Uani d . 1 . . C
  C15 0.2084(3) 0.7045(8) 0.0271(2) 0.0550(12) Uani d . 1 . . C
  H15 0.2481 0.8104 0.0138 0.066 Uiso calc R 1 . . H
  C16 0.1845(4) 0.5437(9) -0.0102(2) 0.0647(15) Uani d . 1 . . C
  H16 0.2082 0.5413 -0.0486 0.078 Uiso calc R 1 . . H
  C17 0.1269(4) 0.3902(8) 0.0093(2) 0.0594(13) Uani d . 1 . . C
  H17 0.1127 0.2815 -0.0159 0.071 Uiso calc R 1 . . H
  C18 0.2774(3) 0.9908(7) 0.1150(2) 0.0684(15) Uani d . 1 . . C
  H18A 0.2823 1.0883 0.1465 0.103 Uiso calc R 1 . . H
  H18B 0.2639 1.0567 0.0771 0.103 Uiso calc R 1 . . H
  H18C 0.3430 0.9181 0.1151 0.103 Uiso calc R 1 . . H
  H19 0.1804(17) 0.303(5) 0.232(2) 0.080 Uiso d D 1 . . H
  H20 0.124(3) 0.1198(19) 0.245(2) 0.080 Uiso d D 1 . . H
  H21 0.151(3) 0.788(6) 0.2159(9) 0.080 Uiso d D 1 . . H
  H22 0.104(2) 0.809(7) 0.2737(14) 0.080 Uiso d 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 0.0374(4) 0.0265(4) 0.0394(4) -0.0024(3) 0.0005(3) -0.0034(3)
  N1 0.041(2) 0.037(2) 0.054(2) -0.0090(16) 0.0005(17) -0.0019(18)
  N2 0.049(2) 0.033(2) 0.052(2) -0.0060(16) -0.0034(18) -0.0109(18)
  O1 0.0502(16) 0.0352(16) 0.0414(17) -0.0123(13) 0.0104(13) -0.0054(14)
  O2 0.064(2) 0.057(2) 0.056(2) -0.0040(17) -0.0017(16) -0.0255(17)
  O3 0.0510(16) 0.0320(15) 0.0365(16) -0.0078(13) 0.0103(12) -0.0069(13)
  O4 0.0589(19) 0.055(2) 0.058(2) -0.0209(16) 0.0181(15) -0.0026(16)
  O5 0.0444(16) 0.0414(18) 0.065(2) 0.0062(13) -0.0078(14) -0.0038(15)
  O6 0.0392(16) 0.0376(18) 0.094(2) -0.0045(14) -0.0116(16) 0.0064(18)
  O7 0.0425(17) 0.0462(19) 0.0528(19) -0.0064(14) 0.0005(14) -0.0016(15)
  C1 0.035(2) 0.040(3) 0.070(3) -0.0033(19) 0.004(2) 0.014(3)
  C2 0.031(2) 0.050(3) 0.045(3) 0.0055(19) 0.0050(19) 0.010(2)
  C3 0.028(2) 0.044(3) 0.034(2) 0.0042(18) 0.0015(17) 0.0004(19)
  C4 0.038(2) 0.058(3) 0.042(3) 0.011(2) 0.001(2) -0.007(2)
  C5 0.060(3) 0.087(4) 0.045(3) 0.022(3) 0.002(2) -0.015(3)
  C6 0.066(3) 0.096(5) 0.055(3) 0.019(3) 0.021(3) 0.020(3)
  C7 0.050(3) 0.070(4) 0.052(3) 0.007(2) 0.014(2) 0.016(3)
  C8 0.084(4) 0.064(4) 0.085(4) 0.003(3) -0.024(3) -0.039(3)
  C9 0.111(5) 0.060(4) 0.101(5) -0.052(3) 0.027(4) -0.031(3)
  C10 0.117(5) 0.050(4) 0.089(4) -0.039(3) 0.020(4) -0.021(3)
  C11 0.059(3) 0.047(3) 0.044(3) 0.006(2) -0.007(2) -0.023(2)
  C12 0.042(2) 0.046(3) 0.039(2) 0.010(2) 0.0014(19) -0.004(2)
  C13 0.032(2) 0.042(3) 0.034(2) 0.0080(19) 0.0013(17) 0.000(2)
  C14 0.038(2) 0.044(3) 0.043(3) 0.008(2) 0.0067(19) 0.006(2)
  C15 0.048(3) 0.074(4) 0.045(3) 0.007(2) 0.010(2) 0.011(3)
  C16 0.054(3) 0.104(5) 0.037(3) 0.014(3) 0.010(2) 0.008(3)
  C17 0.059(3) 0.077(4) 0.041(3) 0.018(3) 0.001(2) -0.017(3)
  C18 0.055(3) 0.064(4) 0.088(4) -0.018(3) 0.013(3) 0.010(3)
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 O5 . 1.590(3) y
  V1 O3 . 1.944(3) y
  V1 O1 . 1.952(3) y
  V1 N1 . 2.041(3) y
  V1 N2 . 2.060(3) y
  V1 O6 . 2.389(3) y
  N1 C1 . 1.275(5) ?
  N1 C9 . 1.468(5) ?
  N2 C11 . 1.282(5) ?
  N2 C10 . 1.455(6) ?
  O1 C3 . 1.312(4) ?
  O2 C4 . 1.370(5) ?
  O2 C8 . 1.422(5) ?
  O3 C13 . 1.321(4) ?
  O4 C14 . 1.368(5) ?
  O4 C18 . 1.407(5) ?
  O6 H19 . 0.899(10) ?
  O6 H20 . 0.900(10) ?
  O7 H21 . 0.893(10) ?
  O7 H22 . 0.896(10) ?
  C1 C2 . 1.444(6) ?
  C1 H1 . 0.9300 ?
  C2 C7 . 1.398(6) ?
  C2 C3 . 1.412(5) ?
  C3 C4 . 1.416(5) ?
  C4 C5 . 1.372(6) ?
  C5 C6 . 1.391(7) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.350(7) ?
  C6 H6 . 0.9300 ?
  C7 H7 . 0.9300 ?
  C8 H8A . 0.9600 ?
  C8 H8B . 0.9600 ?
  C8 H8C . 0.9600 ?
  C9 C10 . 1.400(7) ?
  C9 H9A . 0.9700 ?
  C9 H9B . 0.9700 ?
  C10 H10A . 0.9700 ?
  C10 H10B . 0.9700 ?
  C11 C12 . 1.431(6) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.406(5) ?
  C12 C17 . 1.413(6) ?
  C13 C14 . 1.414(5) ?
  C14 C15 . 1.363(5) ?
  C15 C16 . 1.384(6) ?
  C15 H15 . 0.9300 ?
  C16 C17 . 1.350(6) ?
  C16 H16 . 0.9300 ?
  C17 H17 . 0.9300 ?
  C18 H18A . 0.9600 ?
  C18 H18B . 0.9600 ?
  C18 H18C . 0.9600 ?