#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011050.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_2011050
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e273
_journal_page_last  e273
_publ_section_title
;
Dichloromaleic anhydride
;
loop_
_publ_author_name
  'Blake, Alexander J.'
  'Griffiths, Rhiannon M. T.'
  'Howdle, Steven M.'
  'Wilson, Claire'
_chemical_formula_moiety  'C4 Cl2 O3'
_chemical_formula_sum  'C4 Cl2 O3'
_chemical_formula_weight  166.94
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  10.6397(6)
_cell_length_b  8.2558(5)
_cell_length_c  13.0057(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1142.41(11)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.941
_diffrn_ambient_temperature  150(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
  O1  .62393(8)  .09767(10)  .17283(6)  .0261(2) Uani d . 1 . . O
  C2  .53423(10)  .17933(13)  .23110(9)  .0241(2) Uani d . 1 . . C
  O2  .44778(10)  .24782(10)  .19319(8)  .0319(2) Uani d . 1 . . O
  C3  .56901(11)  .15962(13)  .34126(9)  .0232(2) Uani d . 1 . . C
  Cl3  .48172(3)  .23767(4)  .43703(3)  .03491(12) Uani d . 1 . . Cl
  C4  .67404(10)  .07227(13)  .34605(8)  .0223(2) Uani d . 1 . . C
  Cl4  .75628(3)  .00979(4)  .44921(2)  .03129(12) Uani d . 1 . . Cl
  C5  .71187(11)  .02966(14)  .23941(9)  .0235(2) Uani d . 1 . . C
  O5  .79899(9)  -.04691(11)  .20904(7)  .0310(2) Uani d . 1 . . O
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  .0300(4)  .0266(4)  .0217(4)  .0028(3)  -.0014(3)  -.0012(3)
  C2  .0239(5)  .0197(5)  .0287(6)  -.0025(4)  .0006(4)  -.0003(4)
  O2  .0264(5)  .0297(5)  .0397(6)  .0017(3)  -.0057(4)  .0047(4)
  C3  .0244(5)  .0210(5)  .0241(5)  -.0036(4)  .0034(4)  -.0017(4)
  Cl3  .0336(2)  .0363(2)  .0348(2)  -.00032(12)  .01382(12)  -.00629(12)
  C4  .0235(5)  .0226(5)  .0209(5)  -.0039(4)  -.0003(4)  .0011(4)
  Cl4  .03173(19)  .0370(2)  .02518(19)  -.00352(12)  -.00609(11)  .00644(11)
  C5  .0250(5)  .0203(5)  .0253(6)  -.0020(4)  -.0001(4)  -.0001(4)
  O5  .0303(5)  .0299(4)  .0327(5)  .0060(4)  .0050(4)  -.0028(4)
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 C2 . 1.3927(14) ?
  O1 C5 . 1.3929(14) ?
  C2 O2 . 1.1870(15) ?
  C2 C3 . 1.4886(16) ?
  C3 C4 . 1.3314(17) ?
  C3 Cl3 . 1.6820(12) ?
  C4 C5 . 1.4864(16) ?
  C4 Cl4 . 1.6829(11) ?
  C5 O5 . 1.1895(15) ?
_cod_database_code 2011050