#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011789.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_2011789
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  317
_journal_page_last  318
_publ_section_title
;
1-(Dibromomethyl)-4-methoxy-2-methylbenzene
;
loop_
_publ_author_name
  'Liu, Xiaoming'
  'Kilner, Colin A.'
  'Thornton-Pett, Mark'
  'Halcrow, Malcolm A.'
_chemical_formula_moiety  'C9 H10 Br2 O'
_chemical_formula_sum  'C9 H10 Br2 O'
_chemical_formula_weight  293.99
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.4692(5)
_cell_length_b  8.7343(7)
_cell_length_c  8.9090(7)
_cell_angle_alpha  68.104(4)
_cell_angle_beta  77.038(4)
_cell_angle_gamma  67.310(4)
_cell_volume  495.34(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.971
_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
  Br11  .74279(7)  .50436(6)  .72130(6)  .03332(19) Uani d . 1 . . Br
  Br12  .32133(7)  .50103(6)  .71270(6)  .03477(19) Uani d . 1 . . Br
  O7  .1048(4) 1.2345(4)  .8705(4)  .0278(7) Uani d . 1 . . O
  C1  .2033(6) 1.0870(6)  .8270(5)  .0231(9) Uani d . 1 . . C
  C2  .1845(6) 1.1052(6)  .6676(5)  .0253(9) Uani d . 1 . . C
  H2  .1088 1.2145  .5998  .030 Uiso calc R 1 . . H
  C3  .2769(6)  .9627(6)  .6074(5)  .0230(9) Uani d . 1 . . C
  C4  .3883(7)  .8040(6)  .7084(5)  .0253(9) Uani d . 1 . . C
  C5  .4039(6)  .7879(6)  .8682(5)  .0264(9) Uani d . 1 . . C
  H5  .4791  .6791  .9369  .032 Uiso calc R 1 . . H
  C6  .3115(7)  .9281(6)  .9272(5)  .0255(9) Uani d . 1 . . C
  H6  .3224  .9151 1.0358  .031 Uiso calc R 1 . . H
  C8  .1035(7) 1.2182(7) 1.0375(6)  .0301(10) Uani d . 1 . . C
  H8A  .0354 1.3330 1.0529  .045 Uiso calc R 1 . . H
  H8B  .2379 1.1745 1.0654  .045 Uiso calc R 1 . . H
  H8C  .0363 1.1362 1.1079  .045 Uiso calc R 1 . . H
  C9  .2484(7)  .9869(7)  .4367(5)  .0298(10) Uani d . 1 . . C
  H9A  .3736  .9745  .3699  .045 Uiso calc R 1 . . H
  H9B  .1557 1.1038  .3905  .045 Uiso calc R 1 . . H
  H9C  .1975  .8981  .4386  .045 Uiso calc R 1 . . H
  C10  .4860(6)  .6513(6)  .6476(5)  .0258(9) Uani d . 1 . . C
  H10  .5012  .6970  .5262  .031 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
  Br11  .0315(3)  .0293(3)  .0317(3)  -.0027(2)  -.00300(19)  -.0094(2)
  Br12  .0418(3)  .0347(3)  .0358(3)  -.0180(2)  .0050(2)  -.0194(2)
  O7  .0321(17)  .0253(17)  .0257(16)  -.0056(14)  -.0044(13)  -.0108(14)
  C1  .023(2)  .025(2)  .026(2)  -.0106(19)  -.0004(17)  -.0107(18)
  C2  .028(2)  .021(2)  .025(2)  -.008(2)  -.0066(18)  -.0035(18)
  C3  .024(2)  .026(2)  .017(2)  -.0095(19)  -.0009(16)  -.0037(18)
  C4  .031(2)  .028(2)  .018(2)  -.014(2)  .0007(17)  -.0059(18)
  C5  .027(2)  .027(2)  .019(2)  -.007(2)  -.0058(17)  -.0014(18)
  C6  .030(2)  .025(2)  .021(2)  -.009(2)  -.0012(17)  -.0068(18)
  C8  .039(3)  .031(3)  .028(2)  -.012(2)  -.0024(19)  -.018(2)
  C9  .034(3)  .031(3)  .023(2)  -.008(2)  -.0049(18)  -.008(2)
  C10  .026(2)  .026(2)  .022(2)  -.006(2)  .0016(17)  -.0092(19)
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
  Br11 C10 . 1.948(5) ?
  Br12 C10 . 1.983(4) ?
  O7 C1 . 1.365(5) ?
  O7 C8 . 1.440(5) ?
  C1 C6 . 1.382(6) ?
  C1 C2 . 1.402(6) ?
  C2 C3 . 1.408(6) ?
  C3 C4 . 1.392(6) ?
  C3 C9 . 1.508(6) ?
  C4 C5 . 1.404(6) ?
  C4 C10 . 1.488(6) ?
  C5 C6 . 1.384(6) ?
  C5 H5 .  .9500 ?
  C6 H6 .  .9500 ?
  C8 H8A .  .9800 ?
  C8 H8B .  .9800 ?
  C8 H8C .  .9800 ?
  C9 H9A .  .9800 ?
  C9 H9B .  .9800 ?
  C9 H9C .  .9800 ?
  C10 H10 . 1.0000 ?