#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012342.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_2012342
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1308
_journal_page_last  1312
_publ_section_title
;
2,2',6,6'-Tetrachloro-4,4'-propane-2,2-diyldiphenol,
2,2',6,-tribromo-4,4'-propane-2,2-diyldiphenol and
2,2',6,6'-tetrabromo-4,4'-propane-2,2-diyldiphenol
;
loop_
_publ_author_name
  'Eriksson, Johan'
  'Eriksson, Lars'
_chemical_name_common  'Tetrabromo bisphenol A'
_chemical_formula_moiety  'C15 H12 Br4 O2'
_chemical_formula_sum  'C15 H12 Br4 O2'
_chemical_formula_weight  543.89
_symmetry_cell_setting  'tetragonal'
_symmetry_space_group_name_H-M  'P 43 21 2'
_symmetry_space_group_name_Hall  'P 41n 2abw'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y+1/2, x+1/2, z+3/4'
  'y+1/2, -x+1/2, z+1/4'
  '-x+1/2, y+1/2, -z+3/4'
  'x+1/2, -y+1/2, -z+1/4'
  'y, x, -z'
  '-y, -x, -z+1/2'
_cell_length_a  12.0038(16)
_cell_length_b  12.0038(16)
_cell_length_c  11.618(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1674.1(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.158
_diffrn_ambient_temperature  293(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
  Br1  .14857(8)  .55894(7)  .18353(8)  .0590(3) Uani d U 1 . . Br
  Br2  .38816(7)  .15045(7)  .18750(8)  .0533(3) Uani d U 1 . . Br
  C1  .4670(6)  .4670(6)  .5000  .035(3) Uani d SU 1 . . C
  C2  .5901(6)  .4518(7)  .4685(7)  .048(3) Uani d U 1 . . C
  H2A  .6047  .3744  .4540  .073 Uiso calc R 1 . . H
  H2B  .6358  .4770  .5311  .073 Uiso calc R 1 . . H
  H2C  .6068  .4944  .4007  .073 Uiso calc R 1 . . H
  C3  .3971(6)  .4312(6)  .3961(6)  .0286(19) Uani d U 1 . . C
  C4  .3171(6)  .4986(6)  .3447(7)  .033(2) Uani d U 1 . . C
  H4  .3040  .5689  .3754  .039 Uiso calc R 1 . . H
  C5  .2560(6)  .4648(7)  .2491(6)  .0326(19) Uani d U 1 . . C
  C6  .2740(6)  .3579(8)  .2021(7)  .038(2) Uani d U 1 . . C
  C7  .3546(7)  .2887(6)  .2513(6)  .0328(19) Uani d U 1 . . C
  C8  .4104(6)  .3260(6)  .3479(6)  .033(2) Uani d U 1 . . C
  H8  .4604  .2774  .3830  .040 Uiso calc R 1 . . H
  O1  .2159(6)  .3255(5)  .1073(5)  .0598(18) Uani d U 1 . . O
  H1  .1905  .2629  .1177  .090 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
  Br1  .0506(6)  .0730(7)  .0534(6)  .0257(6)  -.0076(6)  .0146(6)
  Br2  .0608(6)  .0385(5)  .0606(6)  -.0011(5)  -.0017(5)  -.0083(5)
  C1  .032(4)  .032(4)  .042(7)  -.003(7)  .001(4)  -.001(4)
  C2  .045(6)  .052(6)  .048(6)  -.009(5)  -.003(5)  .010(5)
  C3  .032(4)  .028(4)  .026(5)  -.002(4)  -.004(3)  .010(3)
  C4  .037(5)  .028(4)  .033(5)  .006(4)  .010(4)  .003(4)
  C5  .039(5)  .029(5)  .029(5)  -.001(4)  .008(4)  .008(4)
  C6  .027(4)  .059(5)  .028(5)  -.010(4)  -.005(4)  .004(5)
  C7  .027(4)  .035(5)  .036(5)  .000(4)  -.007(4)  .007(4)
  C8  .035(5)  .026(5)  .038(5)  .009(4)  .000(4)  .003(4)
  O1  .062(4)  .069(6)  .048(4)  -.016(4)  -.019(3)  .001(3)
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
  Br1 C5 . 1.877(7) yes
  Br2 C7 . 1.862(7) yes
  C1 C3 . 1.532(9) yes
  C1 C3 7_556 1.532(9) ?
  C1 C2 7_556 1.533(9) ?
  C1 C2 . 1.533(9) yes
  C2 H2A .  .9600 ?
  C2 H2B .  .9600 ?
  C2 H2C .  .9600 ?
  C3 C4 . 1.389(9) ?
  C3 C8 . 1.391(10) ?
  C4 C5 . 1.391(10) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.412(11) ?
  C6 O1 . 1.360(9) ?
  C6 C7 . 1.397(10) ?
  C7 C8 . 1.381(9) ?
  C8 H8 .  .9300 ?
  O1 H1 .  .8200 ?