#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200951.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_2200951
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o170
_journal_page_last  o171
_publ_section_title
;
2,5-Dibromo-6-isopropyl-3-methyl-p-benzoquinone
;
loop_
_publ_author_name
  'Lothar Esser'
  'Zbyszek Otwinowski'
  'Hoeon Kim'
_chemical_name_common  Dibromothymoquinone
_chemical_formula_moiety  'C10 H10 Br2 O2'
_chemical_formula_sum  'C10 H10 Br2 O2'
_chemical_formula_iupac  'C10 H10 Br2 O2'
_chemical_formula_weight  322.00
_chemical_melting_point  343(2)
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C c'
_symmetry_space_group_name_Hall  'C -2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  5.4507(2)
_cell_length_b  18.5945(9)
_cell_length_c  11.4256(6)
_cell_angle_alpha  90.00
_cell_angle_beta  100.941(3)
_cell_angle_gamma  90.00
_cell_volume  1136.97(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.881
_diffrn_ambient_temperature  295(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  .6118(7)  .12918(18)  .6483(3)  .0683(9) Uani d . 1 . . O
  C1  .5103(7)  .09766(19)  .7196(3)  .0482(7) Uani d . 1 . . C
  C2  .5612(7)  .0203(2)  .7464(3)  .0488(8) Uani d . 1 . . C
  Br1  .78142(7)  -.02215(2)  .65665(4)  .06701(16) Uani d . 1 . . Br
  C3  .4630(8)  -.01686(19)  .8259(4)  .0489(9) Uani d . 1 . . C
  C7  .5110(13)  -.0950(2)  .8549(5)  .0802(14) Uani d . 1 . . C
  H7A  .4641  -.1232  .7838  .120 Uiso calc R 1 . . H
  H7B  .4143  -.1098  .9127  .120 Uiso calc R 1 . . H
  H7C  .6854  -.1020  .8869  .120 Uiso calc R 1 . . H
  C4  .2946(7)  .0223(2)  .8934(3)  .0488(8) Uani d . 1 . . C
  O2  .1980(7)  -.0095(2)  .9650(3)  .0719(9) Uani d . 1 . . O
  C5  .2491(7)  .09999(19)  .8687(3)  .0459(7) Uani d . 1 . . C
  Br2  .04670(6)  .14325(2)  .96623(3)  .06778(17) Uani d . 1 . . Br
  C6  .3369(8)  .1366(2)  .7847(3)  .0480(8) Uani d . 1 . . C
  C8  .2736(9)  .2142(2)  .7493(4)  .0606(10) Uani d . 1 . . C
  H8  .1531  .2307  .7970  .073 Uiso calc R 1 . . H
  C9  .5040(11)  .2635(2)  .7795(5)  .0750(13) Uani d . 1 . . C
  H9A  .6276  .2485  .7348  .113 Uiso calc R 1 . . H
  H9B  .5723  .2604  .8632  .113 Uiso calc R 1 . . H
  H9C  .4556  .3122  .7592  .113 Uiso calc R 1 . . H
  C10  .1496(11)  .2216(3)  .6200(5)  .0843(15) Uani d . 1 . . C
  H10A  .1052  .2710  .6032  .126 Uiso calc R 1 . . H
  H10B  .0017  .1925  .6045  .126 Uiso calc R 1 . . H
  H10C  .2629  .2062  .5702  .126 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
  O1  .088(2)  .0629(17)  .0675(19)  -.0089(16)  .0494(17)  -.0030(14)
  C1  .049(2)  .0536(18)  .0456(18)  -.0051(15)  .0187(14)  -.0018(15)
  C2  .049(2)  .057(2)  .0417(16)  .0015(15)  .0110(14)  -.0078(13)
  Br1  .0641(3)  .0808(3)  .0603(2)  .0180(2)  .02230(16)  -.0113(2)
  C3  .056(3)  .0431(19)  .049(2)  .0021(14)  .0119(16)  -.0012(14)
  C7  .116(4)  .048(2)  .081(3)  .010(2)  .031(3)  .003(2)
  C4  .048(2)  .056(2)  .0438(17)  -.0028(15)  .0138(14)  .0003(15)
  O2  .076(2)  .0716(19)  .077(2)  .0032(16)  .0386(18)  .0242(16)
  C5  .046(2)  .0515(19)  .0420(16)  -.0006(14)  .0140(13)  .0011(14)
  Br2  .0760(3)  .0755(3)  .0633(2)  .0104(2)  .04223(19)  .0018(2)
  C6  .050(2)  .055(2)  .0427(18)  .0050(14)  .0169(14)  .0052(14)
  C8  .066(3)  .064(2)  .060(2)  .0155(18)  .0317(18)  .0169(18)
  C9  .090(3)  .051(2)  .081(3)  .008(2)  .008(2)  -.004(2)
  C10  .068(3)  .097(4)  .084(3)  .002(3)  .005(2)  .035(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
  O1 C1 . 1.218(5) yes
  C1 C2 . 1.485(5) yes
  C1 C6 . 1.496(6) yes
  C2 C3 . 1.332(6) yes
  C2 Br1 . 1.893(4) yes
  C3 C4 . 1.494(6) yes
  C3 C7 . 1.502(6) yes
  C7 H7A .  .9600 No
  C7 H7B .  .9600 No
  C7 H7C .  .9600 No
  C4 O2 . 1.208(5) yes
  C4 C5 . 1.485(5) yes
  C5 C6 . 1.338(5) yes
  C5 Br2 . 1.890(4) yes
  C6 C8 . 1.519(6) yes
  C8 C10 . 1.510(6) yes
  C8 C9 . 1.540(7) yes
  C8 H8 .  .9800 No
  C9 H9A .  .9600 No
  C9 H9B .  .9600 No
  C9 H9C .  .9600 No
  C10 H10A .  .9600 No
  C10 H10B .  .9600 No
  C10 H10C .  .9600 No