#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011377.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_2011377
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e410
_journal_page_last  e410
_publ_section_title
;
rac-2,3-Dibromosuccinic acid
;
loop_
_publ_author_name
  'Bolte, Michael'
  'Degen, Alexander'
_chemical_formula_sum  'C4 H4 Br2 O4'
_chemical_formula_weight  275.89
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  12.725(4)
_cell_length_b  6.1670(10)
_cell_length_c  10.228(2)
_cell_angle_alpha  90.00
_cell_angle_beta  111.980(10)
_cell_angle_gamma  90.00
_cell_volume  744.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  2.462
_diffrn_ambient_temperature  173(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
  C1  .1415(3)  .6347(5)  .3116(3)  .0143(6) Uani d . 1 . . C
  O11  .0819(2)  .7357(4)  .2070(2)  .0184(5) Uani d . 1 . . O
  O12  .1182(2)  .6008(4)  .4248(2)  .0179(5) Uani d . 1 . . O
  H12  .0562  .6602  .4147  .021 Uiso calc R 1 . . H
  C2  .2521(3)  .5281(5)  .3219(3)  .0151(7) Uani d . 1 . . C
  H2  .2609  .3866  .3726  .018 Uiso calc R 1 . . H
  Br2  .37350(3)  .72428(6)  .43050(4)  .02705(17) Uani d . 1 . . Br
  C3  .2551(3)  .4903(5)  .1764(3)  .0151(7) Uani d . 1 . . C
  H3  .2596  .6327  .1320  .018 Uiso calc R 1 . . H
  Br3  .38534(3)  .31078(7)  .18868(4)  .02555(17) Uani d . 1 . . Br
  C4  .1500(3)  .3680(5)  .0830(3)  .0137(7) Uani d . 1 . . C
  O41  .0902(2)  .2691(4)  .1308(2)  .0194(5) Uani d . 1 . . O
  O42  .1328(2)  .3889(4)  -.0520(2)  .0183(5) Uani d . 1 . . O
  H42  .0743  .3197  -.1006  .022 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
  C1  .0092(16)  .0152(14)  .0161(16)  -.0031(13)  .0021(13)  -.0023(12)
  O11  .0120(13)  .0243(12)  .0149(11)  .0031(10)  .0005(10)  .0022(9)
  O12  .0128(13)  .0236(12)  .0193(12)  .0056(10)  .0084(10)  .0029(9)
  C2  .0076(16)  .0218(16)  .0142(15)  -.0011(13)  .0022(13)  -.0014(12)
  Br2  .0105(2)  .0422(3)  .0257(2)  -.00744(16)  .00359(17)  -.01437(16)
  C3  .0074(16)  .0220(17)  .0162(15)  .0036(13)  .0047(13)  .0017(12)
  Br3  .0101(2)  .0407(3)  .0236(2)  .00869(14)  .00387(17)  -.00464(14)
  C4  .0059(16)  .0169(15)  .0172(15)  .0048(12)  .0030(13)  -.0007(12)
  O41  .0114(13)  .0262(13)  .0205(12)  -.0059(10)  .0057(11)  -.0022(10)
  O42  .0143(13)  .0240(12)  .0125(11)  -.0026(10)  .0001(10)  -.0008(9)
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
  C1 O11 . 1.225(4) ?
  C1 O12 . 1.315(4) ?
  C1 C2 . 1.520(4) ?
  O12 H12 .  .8400 ?
  C2 C3 . 1.522(4) ?
  C2 Br2 . 1.950(3) ?
  C2 H2 . 1.0000 ?
  C3 C4 . 1.521(4) ?
  C3 Br3 . 1.957(3) ?
  C3 H3 . 1.0000 ?
  C4 O41 . 1.212(4) ?
  C4 O42 . 1.321(4) ?
  O42 H42 .  .8400 ?