#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006947.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_2006947
_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
;
_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
  'Hosomi, Hiroyuki'
  'Ito, Yoshikatsu'
  'Ohba, Shigeru'
_chemical_formula_moiety  '(N H4 1+)2, (C4 H2 O4 2-)'
_chemical_formula_sum  'C4 H10 N2 O4'
_chemical_formula_iupac  '[N H4]2 1+ , (C4 H2 O4) 2-'
_chemical_formula_weight  150.13
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  +X,+Y,+Z
  -X,-Y,-Z
  -X,+Y+0.5,-Z+0.5
  +X,-Y+0.5,+Z+0.5
_cell_length_a  3.733(3)
_cell_length_b  8.009(2)
_cell_length_c  11.508(2)
_cell_angle_alpha  90.00000
_cell_angle_beta  92.46(3)
_cell_angle_gamma  90.00000
_cell_volume  343.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  '298'
_exptl_crystal_density_diffrn  1.451
_refine_ls_R_factor_obs  .040
_refine_ls_wR_factor_obs  .048
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  .11270(7)  .26340(3)  .30750(2)  .03120(10)
  Uij 1.000
  O2  -.07190(7)  .18730(3)  .48060(2)  .02950(10)
  Uij 1.000
  N3  .50400(8)  -.04600(4)  .34760(3)  .02620(10)
  Uij 1.000
  C4  .02290(8)  .29600(4)  .40990(3)  .02100(10)
  Uij 1.000
  C5  .03340(9)  .47490(4)  .44720(3)  .02410(10)
  Uij 1.000
  H3A  .6690(10)
  .0063(6)  .3983(4)  .0580(10)
  Uiso 1.000
  H3B  .619(2)  -.1084(7)  .2874(4)  .0440(10)
  Uiso 1.000
  H3C  .373(2)  -.1101(7)  .3912(5)  .043(2) Uiso 1.000
  H3D  .3640(10)
  .0398(6)  .3140(4)  .0500(10)
  Uiso 1.000
  H5  .0870(10)
  .5496(6)  .3928(4)  .0440(10)
  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  .0479(2)  .02180(10)
  .02380(10)
  -.00040(10)
  .01430(10)
  -.00090(10)
  O2  .0447(2)  .01850(10)
  .02530(10)
  -.00620(10)
  .01040(10)
  .00200(10)
  N3  .0304(2)  .02430(10)
  .02360(10)
  -.00130(10)
  .00710(10)
  -.00240(10)
  C4  .02410(10)
  .01710(10)
  .02190(10)
  -.00080(10)
  .00430(10)
  .00050(10)
  C5  .0308(2)  .01620(10)
  .0254(2) -.00220(10)
  .00670(10)
  .00170(10)
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 . . 1.2660(10)
  yes
  O2 C4 . . 1.2530(10)
  yes
  C4 C5 . . 1.4960(10)
  yes
  C5 C5 . 2_566 1.3140(10)
  yes
  N3 H3A . .  .931(5) no
  N3 H3B . .  .970(6) no
  N3 H3C . .  .881(6) no
  N3 H3D . .  .936(5) no
  C5 H5 . .  .895(6) no
_cod_database_code 2006947