#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200836.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_2200836
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o263
_journal_page_last  o265
_publ_section_title
;
4-Bromophenyl 2,6-dibromophenyl ether
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Eriksson, Johan'
  'Eriksson, Lars'
  'Hu, Jiwei'
_chemical_formula_moiety  'C12 H7 Br3 O'
_chemical_formula_sum  'C12 H7 Br3 O'
_chemical_formula_iupac  'C12 H7 Br3 O'
_chemical_formula_weight  406.91
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.935(3)
_cell_length_b  4.9785(10)
_cell_length_c  22.151(9)
_cell_angle_alpha  90.00
_cell_angle_beta  99.43(4)
_cell_angle_gamma  90.00
_cell_volume  1298.5(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.081
_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  -.00006(4)  .05406(14)  .10226(3)  .1041(3) Uani d U 1 . . Br
  Br2  -.41284(5)  -.47510(18)  .11464(4)  .1224(3) Uani d U 1 . . Br
  Br3  -.29389(5)  -.47975(18)  -.18963(3)  .1037(3) Uani d U 1 . . Br
  O  -.2518(2)  -.0764(7)  .06950(18)  .0709(10) Uani d U 1 . . O
  C1  -.2594(4)  -.1819(12)  .0110(3)  .0612(15) Uani d U 1 . . C
  C2  -.3354(4)  -.0544(12)  -.0338(3)  .0731(15) Uani d U 1 . . C
  H2  -.3793  .0882  -.0239  .088 Uiso calc R 1 . . H
  C3  -.3448(4)  -.1414(13)  -.0927(3)  .0789(18) Uani d U 1 . . C
  H3  -.3952  -.0564  -.1233  .095 Uiso calc R 1 . . H
  C4  -.2807(4)  -.3537(13)  -.1075(2)  .0663(16) Uani d U 1 . . C
  C5  -.2061(4)  -.4834(12)  -.0630(2)  .0629(14) Uani d U 1 . . C
  H5  -.1637  -.6286  -.0730  .075 Uiso calc R 1 . . H
  C6  -.1951(4)  -.3946(11)  -.0032(2)  .0611(15) Uani d U 1 . . C
  H6  -.1443  -.4784  .0274  .073 Uiso calc R 1 . . H
  C7  -.1991(4)  -.2294(11)  .1182(3)  .0592(14) Uani d U 1 . . C
  C8  -.2577(4)  -.4181(14)  .1474(3)  .0732(16) Uani d U 1 . . C
  C9  -.2064(7)  -.5607(14)  .1969(3)  .096(2) Uani d U 1 . . C
  H9  -.2470  -.6892  .2148  .116 Uiso calc R 1 . . H
  C10  -.0960(7)  -.5139(17)  .2197(3)  .107(2) Uani d U 1 . . C
  H10  -.0614  -.6082  .2540  .128 Uiso calc R 1 . . H
  C11  -.0350(5)  -.3314(15)  .1933(3)  .089(2) Uani d U 1 . . C
  H11  .0409  -.3022  .2095  .107 Uiso calc R 1 . . H
  C12  -.0846(4)  -.1888(11)  .1425(3)  .0677(15) Uani d U 1 . . C
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  .0714(4)  .0723(5)  .1754(7)  -.0135(4)  .0408(4)  -.0173(6)
  Br2  .0693(4)  .1216(7)  .1842(8)  -.0243(5)  .0446(4)  -.0231(7)
  Br3  .0909(4)  .1532(8)  .0648(3)  -.0071(6)  .0064(3)  .0088(5)
  O  .069(2)  .057(3)  .085(3)  .013(2)  .0079(19)  -.005(2)
  C1  .046(3)  .062(4)  .076(4)  .001(3)  .011(3)  -.003(3)
  C2  .057(3)  .062(4)  .100(4)  .010(3)  .012(3)  .018(4)
  C3  .053(3)  .081(5)  .101(5)  .001(3)  .006(3)  .032(4)
  C4  .054(3)  .086(5)  .057(3)  -.018(3)  .002(3)  .014(3)
  C5  .058(3)  .065(4)  .066(3)  .009(3)  .010(2)  .002(4)
  C6  .060(3)  .064(5)  .056(3)  .009(3)  -.001(3)  .010(3)
  C7  .061(3)  .049(4)  .069(4)  .005(3)  .015(3)  -.012(3)
  C8  .065(3)  .072(5)  .087(4)  -.005(3)  .027(3)  -.018(4)
  C9  .133(5)  .089(6)  .079(4)  .008(5)  .049(4)  .010(5)
  C10  .140(6)  .113(7)  .067(4)  .035(6)  .019(4)  .004(5)
  C11  .078(4)  .096(6)  .086(5)  .021(4)  -.011(4)  -.027(4)
  C12  .054(3)  .055(4)  .094(4)  -.005(3)  .012(3)  -.017(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 C12 . 1.890(5) yes
  Br2 C8 . 1.897(5) yes
  Br3 C4 . 1.907(5) yes
  O C7 . 1.384(6) yes
  O C1 . 1.388(6) yes
  C1 C6 . 1.374(6) ?
  C1 C2 . 1.384(7) ?
  C2 C3 . 1.361(7) ?
  C3 C4 . 1.376(7) ?
  C4 C5 . 1.376(6) ?
  C5 C6 . 1.383(6) ?
  C7 C8 . 1.393(7) ?
  C7 C12 . 1.400(7) ?
  C8 C9 . 1.364(8) ?
  C9 C10 . 1.352(8) ?
  C10 C11 . 1.355(8) ?
  C11 C12 . 1.378(8) ?
_cod_database_code 2200836