#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006948.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_2006948
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  142
_journal_page_last  145
_publ_section_title
;
Ammonium and Isopropylammonium Salts of the Fumaric Acid Dianion
;
loop_
_publ_author_name
  'Hosomi, Hiroyuki'
  'Ito, Yoshikatsu'
  'Ohba, Shigeru'
_chemical_formula_moiety  '(C3 H7 N H3 1+)2, (C4 H2 O4 2-)'
_chemical_formula_sum  'C10 H22 N2 O4'
_chemical_formula_iupac  '(C3 H7 N H3)2 1+ , (C4 H2 O4) 2-'
_chemical_formula_weight  234.30
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  +X,+Y,+Z
  -X,-Y,-Z
  -X+0.5,+Y+0.5,-Z+0.5
  +X+0.5,-Y+0.5,+Z+0.5
_cell_length_a  7.236(2)
_cell_length_b  6.275(2)
_cell_length_c  15.460(2)
_cell_angle_alpha  90.00000
_cell_angle_beta  99.550(10)
_cell_angle_gamma  90.00000
_cell_volume  692.3(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  '298'
_exptl_crystal_density_diffrn  1.124
_refine_ls_R_factor_obs  .055
_refine_ls_wR_factor_obs  .045
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
  O1  .19240(8)  -.00410(8)  .84680(3)  .0640(2) Uij 1.000
  O2  .13830(8)  .29040(8)  .91750(4)  .0743(2) Uij 1.000
  N3  .17740(10)
  .08590(10)
  .66790(5)  .0499(2) Uij 1.000
  C4  .13200(10)
  .09410(10)
  .90750(5)  .0461(2) Uij 1.000
  C5  .04510(10)
  -.03910(10)
  .97000(4)  .0429(2) Uij 1.000
  C6  -.02510(10)
  .0940(2)  .62810(6)  .0637(3) Uij 1.000
  C7  -.1217(2)  .2556(2)  .67760(9)  .0919(5) Uij 1.000
  C8  -.1075(2)  -.1253(2)  .62930(10)
  .1063(6) Uij 1.000
  H3A  .2390(10)
  -.0220(10)
  .6412(5)  .065(2) Uiso 1.000
  H3B  .1878(9)  .0600(10)
  .7295(5)  .055(2) Uiso 1.000
  H3C  .2400(10)
  .2190(10)
  .6613(5)  .076(3) Uiso 1.000
  H5  .0558(9)  -.1820(10)
  .9655(4)  .045(2) Uiso 1.000
  H6  -.0250(10)
  .1360(10)
  .5674(6)  .082(3) Uiso 1.000
  H7A  -.071(2)  .397(2)  .6722(7)  .129(5) Uiso 1.000
  H7B  -.1090(10)
  .210(2)  .7391(8)  .124(4) Uiso 1.000
  H7C  -.252(2)  .274(2)  .6534(6)  .106(4) Uiso 1.000
  H8A  -.0900(10)
  -.158(2)  .6965(7)  .119(4) Uiso 1.000
  H8B  -.233(2)  -.113(2)  .6067(7)  .120(5) Uiso 1.000
  H8C  -.0400(10)
  -.225(2)  .5985(7)  .113(4) Uiso 1.000
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
  O1  .0925(4)  .0467(3)  .0513(3)  .0138(3)  .0394(3)  .0075(3)
  O2  .1011(5)  .0369(3)  .0806(4) -.0061(3)  .0560(4)  .0028(3)
  N3  .0637(5)  .0360(4)  .0463(4)  .0006(3)  .0258(3) -.0019(3)
  C4  .0521(4)  .0423(4)  .0434(4)  .0035(4)  .0203(3)  .0061(3)
  C5  .0520(5)  .0338(4)  .0411(4) -.0022(3)  .0145(3)  .0023(3)
  C6  .0672(6)  .0678(6)  .0527(5)  .0015(5)  .0107(4) -.0003(4)
  C7  .0761(8)  .0909(9)  .1024(10)  .0348(7)  .0100(7) -.0034(7)
  C8  .0820(9)  .0952(9)  .1256(12) -.0271(7)  .0275(9) -.0302(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C4 . . 1.2600(10)
  yes
  O2 C4 . . 1.2410(10)
  yes
  N3 C6 . . 1.493(2) yes
  C4 C5 . . 1.4930(10)
  yes
  C5 C5 . 2_557 1.3150(10)
  yes
  C6 C7 . . 1.510(2) yes
  C6 C8 . . 1.501(2) yes
  N3 H3A . .  .941(8) no
  N3 H3B . .  .957(8) no
  N3 H3C . .  .963(10) no
  C5 H5 . .  .902(8) no
  C6 H6 . .  .976(10) no
  C7 H7A . .  .969(14) no
  C7 H7B . .  .983(12) no
  C7 H7C . .  .962(11) no
  C8 H8A . . 1.046(12) no
  C8 H8B . .  .921(12) no
  C8 H8C . .  .967(11) no