#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011731.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_2011731
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  18
_journal_page_last  19
_publ_section_title
;
A new polymorph of barium chloroanilate trihydrate
;
loop_
_publ_author_name
  'Kashino, Setsuo'
  'Ishida, Hiroyuki'
  'Fukunaga, Takeo'
  'Oishi, Shuji'
_chemical_formula_moiety  'Ba 2+ , C6 Cl2 O4 2- , 3H2 O'
_chemical_formula_sum            'C6 H6 Ba Cl2 O7'
_[local]_cod_chemical_formula_sum_orig 'C6 H6 Ba Cl2 O7 '
_chemical_formula_iupac  '[Ba (C6 Cl2 O4)] , 3H2 O'
_chemical_formula_weight  398.35
_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'
  '1/2+x,1/2-y,  -z'
  '  -x,1/2+y,1/2-z'
  '1/2-x,  -y,1/2+z'
  '  -x,  -y,  -z'
  '1/2-x,1/2+y,  +z'
  '  +x,1/2-y,1/2+z'
  '1/2+x,  +y,1/2-z'
_cell_length_a  17.258(4)
_cell_length_b  17.614(4)
_cell_length_c  6.925(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2105.1(8)
_cell_formula_units_Z  8
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  2.514
_diffrn_ambient_temperature  298
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  Ba1  .424214(18)  .543160(16)  .25324(5)  .01760(10) Uani d ? . 1.000
  Cl1  .24079(8)  .27894(8)  .2144(2)  .0227(3) Uani d ? . 1.000
  Cl2  .58369(8)  .28470(8)  .5382(2)  .0226(4) Uani d ? . 1.000
  O1  .4889(3)  .1502(2)  .4384(6)  .0240(11) Uani d ? . 1.000
  O2  .3428(3)  .1458(2)  .3072(7)  .0264(11) Uani d ? . 1.000
  O3  .3411(3)  .4124(2)  .2794(6)  .0236(11) Uani d ? . 1.000
  O4  .4814(2)  .4171(2)  .4422(6)  .0210(10) Uani d ? . 1.000
  O5  .2829(3)  .5933(3)  .1033(7)  .0344(13) Uani d ? . 1.000
  O6  .3102(3)  .5448(2)  .5604(8)  .0365(14) Uani d ? . 1.000
  O7  .5831(3)  .5065(2)  .1349(7)  .0251(11) Uani d ? . 1.000
  C1  .4562(3)  .2122(3)  .4117(8)  .0174(13) Uani d ? . 1.000
  C2  .3717(3)  .2095(3)  .3346(8)  .0165(13) Uani d ? . 1.000
  C3  .3351(3)  .2795(3)  .2986(7)  .0150(12) Uani d ? . 1.000
  C4  .3706(3)  .3503(3)  .3196(8)  .0162(13) Uani d ? . 1.000
  C5  .4535(3)  .3520(3)  .4099(8)  .0169(13) Uani d ? . 1.000
  C6  .4897(3)  .2838(3)  .4477(8)  .0173(13) Uani d ? . 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
  Ba1  .0124(2)  .0195(2)  .0208(2)  -.00157(11)  -.00172(16)  .00032(13)
  Cl1  .0099(6)  .0292(6)  .0292(7)  -.0012(5)  -.0046(6)  .0001(6)
  Cl2  .0086(6)  .0309(7)  .0284(8)  .0012(6)  -.0032(6)  -.0031(6)
  O1  .019(2)  .0230(19)  .030(2)  .0059(17)  .002(2)  -.0022(17)
  O2  .020(2)  .021(2)  .039(3)  -.0007(17)  -.005(2)  -.0038(18)
  O3  .016(2)  .0201(19)  .034(3)  .0000(15)  -.0049(19)  .0028(17)
  O4  .014(2)  .0221(19)  .027(2)  -.0021(16)  -.0109(19)  -.0007(16)
  O5  .022(3)  .049(3)  .032(3)  .013(2)  -.002(2)  .001(2)
  O6  .028(3)  .037(3)  .045(3)  .004(2)  .006(3)  -.004(2)
  O7  .020(2)  .025(2)  .031(2)  -.0024(17)  .002(2)  -.0002(18)
  C1  .019(3)  .021(3)  .012(3)  .001(2)  .008(2)  -.0019(19)
  C2  .013(3)  .021(3)  .015(3)  .000(2)  .003(2)  -.001(2)
  C3  .011(3)  .021(2)  .013(2)  -.001(2)  .000(2)  -.003(2)
  C4  .009(3)  .021(3)  .018(3)  .004(2)  .001(2)  -.004(2)
  C5  .009(3)  .023(3)  .018(3)  -.001(2)  .006(2)  .003(2)
  C6  .011(3)  .027(3)  .014(3)  .000(2)  -.003(2)  .000(2)
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
  Ba1 O1 . 3_655 2.750(5) yes
  Ba1 O3 . . 2.719(5) yes
  Ba1 O4 . . 2.760(5) yes
  Ba1 O4 . 5_666 2.755(5) yes
  Ba1 O5 . . 2.794(6) yes
  Ba1 O6 . . 2.898(7) yes
  Ba1 O7 . . 2.934(6) yes
  Ba1 O7 . 5_665 2.829(6) yes
  Cl1 C3 . . 1.729(7) yes
  Cl2 C6 . . 1.738(7) yes
  O1 C1 . . 1.244(8) yes
  O2 C2 . . 1.242(8) yes
  O3 C4 . . 1.239(8) yes
  O4 C5 . . 1.263(8) yes
  C1 C2 . . 1.553(10) yes
  C1 C6 . . 1.410(10) yes
  C2 C3 . . 1.407(10) yes
  C3 C4 . . 1.397(10) yes
  C4 C5 . . 1.561(10) yes
  C5 C6 . . 1.379(9) yes
_cod_database_code 2011731