#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007015.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_2007015
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  238
_journal_page_last  240
_publ_section_title
;
Citraconic Acid
;
loop_
_publ_author_name
  'Batchelor, Elaine'
  'Jones, William'
_chemical_name_common  'Citraconic acid'
_chemical_formula_moiety  'C5 H6 O4'
_chemical_formula_sum  'C5 H6 O4'
_chemical_formula_weight  130.10
_chemical_melting_point  .88E-94
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_h-m  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.4239(5)
_cell_length_b  7.1863(9)
_cell_length_c  8.1732(8)
_cell_angle_alpha  88.860(9)
_cell_angle_beta  71.254(8)
_cell_angle_gamma  81.261(9)
_cell_volume  298.03(5)
_cell_formula_units_z  2
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.450
_exptl_crystal_f_000  136
_diffrn_ambient_temperature  295(2)
_refine_ls_R_factor_obs  .0489
_refine_ls_wR_factor_obs  .1277
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .4782(5)  .2769(3)  .5322(3)  .0598(7) Uani d . 1 . O
  O2  .3069(4)  .4671(3)  .3642(3)  .0504(6) Uani d . 1 . O
  H2O  .398(11)  .563(9)  .408(7)  .15(2)  Uiso d . 1 . H
  O3  -.1156(5)  .3853(4)  .1748(3)  .0686(8) Uani d . 1 . O
  O4  .2985(5)  .3353(4)  .0042(3)  .0690(8) Uani d . 1 . O
  H4O  .248(9)  .423(6)  -.047(6)  .082(13) Uiso d . 1 . H
  C1  .3581(6)  .3061(4)  .4231(4)  .0453(7) Uani d . 1 . C
  C2  .2799(6)  .1423(4)  .3614(4)  .0478(8) Uani d . 1 . C
  H2  .3086(6)  .0299(4)  .4157(4)  .051(8) Uiso calc R 1 . H
  C3  .1731(6)  .1346(4)  .2377(4)  .0447(7) Uani d . 1 . C
  C4  .1057(6)  .3010(4)  .1372(3)  .0446(7) Uani d . 1 . C
  C5  .1042(8)  -.0441(5)  .1867(4)  .0613(9) Uani d . 1 . C
  H5A  .196(4)  -.0721(17)  .0661(8)  .079(7) Uiso calc R 1 . H
  H5B  -.0824(9)  -.0300(12)  .208(3)  .079(7) Uiso calc R 1 . H
  H5C  .155(4)  -.1451(8)  .254(2)  .079(7) Uiso calc R 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
  O1  .083(2)  .0509(13)  .0633(14)  -.0147(12)  -.0471(13)  .0177(11)
  O2  .0588(13)  .0406(12)  .0597(13)  -.0072(10)  -.0307(11)  .0148(10)
  O3  .0453(13)  .085(2)  .064(2)  .0045(12)  -.0107(11)  .0348(13)
  O4  .0550(14)  .078(2)  .0579(15)  .0083(13)  -.0058(12)  .0324(13)
  C1  .047(2)  .047(2)  .045(2)  -.0074(14)  -.0194(14)  .0141(13)
  C2  .059(2)  .043(2)  .049(2)  -.0075(14)  -.0284(15)  .0156(14)
  C3  .046(2)  .045(2)  .045(2)  -.0057(13)  -.0174(13)  .0113(13)
  C4  .043(2)  .054(2)  .039(2)  -.0064(15)  -.0171(13)  .0113(13)
  C5  .080(2)  .055(2)  .061(2)  -.011(2)  -.040(2)  .012(2)
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
  O1 C1 . 1.260(3) yes
  O2 C1 . 1.270(3) yes
  O3 C4 . 1.205(4) yes
  O4 C4 . 1.293(4) yes
  C1 C2 . 1.460(4) yes
  C2 C3 . 1.323(4) yes
  C3 C5 . 1.493(5) yes
  C3 C4 . 1.503(4) yes