#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202538.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_2202538
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m541
_journal_page_last  m542
_publ_section_title
;
Ethylenediammonium aquabis(malonato)oxovanadate(IV)
;
loop_
_publ_author_name
  'Kaludjerovi\'c, Goran N.'
  'Heinemann, Frank W.'
  'Leovac, Vukadin M.'
  'Trifunovi\'c, Sre\'cko R.'
  'Sabo, Tibor J.'
_chemical_formula_moiety  'C6 H6 O10 V, C2 H10 N2'
_chemical_formula_sum  'C8 H16 N2 O10 V'
_chemical_formula_iupac  '(C2 H10 N2) [V O (C3 H2 O4)2 (H2 O)]'
_chemical_formula_weight  351.17
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
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'
_cell_length_a  14.579(2)
_cell_length_b  11.8660(10)
_cell_length_c  8.758(2)
_cell_angle_alpha  90.00
_cell_angle_beta  123.130(10)
_cell_angle_gamma  90.00
_cell_volume  1268.8(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  210(2)
_exptl_crystal_density_diffrn  1.838
_diffrn_ambient_temperature  210(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 0.5000 0.10767(2) 0.2500 0.01114(9) Uani d S 1 . . V
  C1 0.25952(10) 0.10589(10) 0.06517(16) 0.0137(2) Uani d . 1 . . C
  C2 0.25885(10) 0.06216(11) -0.09858(16) 0.0165(2) Uani d . 1 . . C
  C3 0.33219(9) 0.12403(10) -0.14319(16) 0.0130(2) Uani d . 1 . . C
  O1 0.35173(7) 0.13205(8) 0.20988(12) 0.01808(19) Uani d . 1 . . O
  O2 0.17143(8) 0.11267(9) 0.05393(13) 0.0203(2) Uani d . 1 . . O
  O3 0.43277(7) 0.13849(8) -0.01520(12) 0.01585(18) Uani d . 1 . . O
  O4 0.29336(7) 0.15626(8) -0.30166(12) 0.01790(19) Uani d . 1 . . O
  O5 0.5000 -0.02680(11) 0.2500 0.0182(3) Uani d S 1 . . O
  O6 0.5000 0.29590(13) 0.2500 0.0420(5) Uani d S 1 . . O
  C4 0.02449(12) 0.15068(12) 0.3512(2) 0.0244(3) Uani d . 1 . . C
  N4 0.09058(9) 0.25406(10) 0.44152(15) 0.0175(2) Uani d . 1 . . N
  H2A 0.2872(17) -0.0146(17) -0.070(3) 0.031(5) Uiso d . 1 . . H
  H2B 0.1851(16) 0.0612(16) -0.199(3) 0.024(4) Uiso d . 1 . . H
  H4A 0.1215(18) 0.280(2) 0.386(3) 0.045(6) Uiso d . 1 . . H
  H4B 0.1403(18) 0.2405(18) 0.545(3) 0.033(5) Uiso d . 1 . . H
  H4C 0.0481(19) 0.3031(19) 0.439(3) 0.037(6) Uiso d . 1 . . H
  H4D -0.0347(17) 0.1498(17) 0.379(3) 0.032(5) Uiso d . 1 . . H
  H4E 0.0728(17) 0.0823(19) 0.407(3) 0.034(5) Uiso d . 1 . . H
  H6 0.4538(18) 0.3316(19) 0.167(3) 0.037(6) 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 0.00901(13) 0.01337(14) 0.00899(14) 0.000 0.00359(11) 0.000
  C1 0.0126(5) 0.0158(5) 0.0118(5) 0.0024(4) 0.0060(4) 0.0025(4)
  C2 0.0137(5) 0.0236(6) 0.0120(5) -0.0058(4) 0.0070(5) -0.0039(4)
  C3 0.0116(5) 0.0154(5) 0.0116(5) 0.0010(4) 0.0062(4) -0.0003(4)
  O1 0.0115(4) 0.0285(5) 0.0122(4) 0.0018(3) 0.0052(3) -0.0040(3)
  O2 0.0122(4) 0.0312(5) 0.0179(5) 0.0044(3) 0.0086(4) 0.0035(4)
  O3 0.0112(4) 0.0234(4) 0.0111(4) -0.0018(3) 0.0049(3) 0.0018(3)
  O4 0.0146(4) 0.0262(5) 0.0112(4) 0.0026(3) 0.0060(3) 0.0038(3)
  O5 0.0189(6) 0.0162(6) 0.0191(6) 0.000 0.0101(5) 0.000
  O6 0.0294(8) 0.0153(7) 0.0302(9) 0.000 -0.0164(7) 0.000
  C4 0.0267(7) 0.0211(6) 0.0265(7) 0.0019(5) 0.0153(6) 0.0043(5)
  N4 0.0129(5) 0.0254(6) 0.0126(5) 0.0025(4) 0.0060(4) 0.0024(4)
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 . 1.5957(13) ?
  V1 O3 . 2.0002(10) ?
  V1 O3 2_655 2.0002(10) ?
  V1 O1 2_655 2.0123(9) ?
  V1 O1 . 2.0123(9) ?
  V1 O6 . 2.2335(16) ?
  C1 O2 . 1.2358(15) ?
  C1 O1 . 1.2835(15) ?
  C1 C2 . 1.5201(17) ?
  C2 C3 . 1.5138(16) ?
  C2 H2A . 0.97(2) ?
  C2 H2B . 0.948(19) ?
  C3 O4 . 1.2386(15) ?
  C3 O3 . 1.2804(14) ?
  O6 H6 . 0.79(2) ?
  C4 N4 . 1.4920(19) ?
  C4 C4 2 1.505(3) ?
  C4 H4D . 1.01(2) ?
  C4 H4E . 1.01(2) ?
  N4 H4A . 0.88(3) ?
  N4 H4B . 0.81(2) ?
  N4 H4C . 0.84(2) ?