#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011270.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_2011270
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e346
_journal_page_last  e347
_publ_section_title
;
Hydrogen bonding in ethylenediammonium bis(hydrogen malonate) monohydrate
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 2/n'
loop_
_publ_author_name
  'Barnes, John C.  '
  'Weakley, Timothy J. R.'
_chemical_formula_moiety  'C2 H10 N2 2+, 2C3 H3 O4 1-, H2 O'
_chemical_formula_sum  'C8 H18 N2 O9'
_chemical_formula_iupac  'C2 H10 N2 2+, 2C3 H3 O4 1-, H2 O'
_chemical_formula_weight  286.24
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y, -z-1/2'
_cell_length_a  8.0276(10)
_cell_length_b  8.7013(11)
_cell_length_c  9.543(2)
_cell_angle_alpha  90.00
_cell_angle_beta  105.901(13)
_cell_angle_gamma  90.00
_cell_volume  641.05(18)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.483
_diffrn_ambient_temperature  296(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
  N1  .20214(16)  .92650(13)  .46134(15)  .0463(3) Uani d . 1 . . N
  H1A  .2901  .8715  .5150  .060 Uiso calc R 1 . . H
  H1B  .2414 1.0163  .4389  .060 Uiso calc R 1 . . H
  H1C  .1518  .8755  .3799  .060 Uiso calc R 1 . . H
  C2  .07509(16)  .95326(15)  .54433(13)  .0362(3) Uani d . 1 . . C
  H21  .131(2) 1.008(2)  .632(2)  .047 Uiso d . 1 . . H
  H22  .039(2)  .855(2)  .571(2)  .047 Uiso d . 1 . . H
  C3  .37077(16)  .59023(15)  .62151(13)  .0354(3) Uani d . 1 . . C
  C4  .48180(16)  .45300(15)  .68777(14)  .0377(3) Uani d . 1 . . C
  H4A  .5902  .4601  .6617  .049 Uiso calc R 1 . . H
  H4B  .5090  .4618  .7930  .049 Uiso calc R 1 . . H
  C5  .40674(19)  .29445(16)  .64540(14)  .0447(4) Uani d . 1 . . C
  O6  .43623(14)  .71955(13)  .64001(14)  .0542(3) Uani d . 1 . . O
  O7  .21513(13)  .56566(13)  .54908(12)  .0491(3) Uani d . 1 . . O
  O8  .24639(17)  .28811(15)  .56815(14)  .0602(4) Uani d . 1 . . O
  H81  .208(3)  .413(3)  .552(2)  .078 Uiso d . 1 . . H
  O9  .4933(2)  .17887(14)  .68295(14)  .0655(4) Uani d . 1 . . O
  O10  .7500  .85931(16)  .7500  .0446(4) Uani d S 1 . . O
  H101  .661(2)  .800(2)  .718(2)  .058 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
  N1  .0447(6)  .0394(6)  .0568(7)  .0063(4)  .0175(5)  .0105(5)
  C2  .0356(6)  .0346(6)  .0352(6)  .0009(4)  .0045(5)  .0038(4)
  C3  .0331(5)  .0385(6)  .0342(5)  -.0008(4)  .0083(4)  .0025(4)
  C4  .0342(6)  .0415(6)  .0350(6)  .0016(5)  .0056(4)  .0024(5)
  C5  .0592(9)  .0393(7)  .0371(6)  .0005(6)  .0158(6)  .0019(5)
  O6  .0452(6)  .0388(6)  .0710(7)  -.0047(4)  .0030(5)  .0077(5)
  O7  .0343(5)  .0508(6)  .0537(6)  -.0007(4)  -.0024(4)  .0033(4)
  O8  .0622(7)  .0474(6)  .0633(7)  -.0162(5)  .0043(6)  -.0061(5)
  O9  .0931(10)  .0430(6)  .0618(7)  .0161(6)  .0235(7)  .0089(5)
  O10  .0420(7)  .0351(7)  .0555(8)  .000  .0110(6)  .000
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
  N1 C2 . 1.4711(18) yes
  C2 C2 3_576 1.507(2) yes
  C3 O6 . 1.2340(17) yes
  C3 O7 . 1.2693(15) yes
  C3 C4 . 1.5203(17) yes
  C4 C5 . 1.5154(19) yes
  C5 O9 . 1.2192(19) yes
  C5 O8 . 1.2975(19) yes
_cod_database_code 2011270