#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200466.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_2200466
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o709
_journal_page_last  o711
_publ_section_title
;
2,2-exo-3,5,6-Pentabromobicycloheptane
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'H\"okelek, Tuncer'
  '\,Celik, \"Ismail'
  'Tutar, Ahmet'
  '\,Cakmak, Osman'
_chemical_formula_moiety  'C7 H7 Br5'
_chemical_formula_sum  'C7 H7 Br5'
_chemical_formula_iupac  'C7 H7 Br5'
_chemical_formula_weight  490.63
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y-1/2, -z-1/2'
_cell_length_a  6.765(2)
_cell_length_b  13.822(2)
_cell_length_c  12.114(3)
_cell_angle_alpha  90.00
_cell_angle_beta  94.92(2)
_cell_angle_gamma  90.00
_cell_volume  1128.6(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  2.888
_diffrn_ambient_temperature  294(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  -.57855(18)  .31259(9)  .66308(10)  .0379(4) Uani d . 1 . . Br
  Br2  -.5429(2)  .14816(10)  .46669(11)  .0510(5) Uani d . 1 . . Br
  Br3  .1130(2)  -.01854(11)  .71188(14)  .0572(5) Uani d . 1 . . Br
  Br4  -.32120(19)  .06880(10)  .92682(11)  .0430(4) Uani d . 1 . . Br
  Br5  .09378(19)  .15630(11)  .89648(11)  .0479(4) Uani d . 1 . . Br
  C1  -.4579(15)  .1892(8)  .7079(9)  .023(3) Uani d . 1 . . C
  H11  -.5304  .1606  .7665  .03(3) Uiso calc R 1 . . H
  C2  -.4354(17)  .1148(9)  .6183(9)  .032(3) Uani d . 1 . . C
  H21  -.4934  .0535  .6400  .01(3) Uiso calc R 1 . . H
  C3  -.1403(15)  .0443(9)  .7237(9)  .030(3) Uani d . 1 . . C
  H31  -.2399  -.0060  .7325  .01(3) Uiso calc R 1 . . H
  C4  -.1545(15)  .1181(8)  .8148(9)  .023(3) Uiso d . 1 . . C
  C5  -.2389(14)  .2093(8)  .7539(8)  .022(3) Uani d . 1 . . C
  H51  -.2193  .2696  .7959  .04(3) Uiso calc R 1 . . H
  C6  -.2041(16)  .1022(9)  .6169(9)  .031(3) Uani d . 1 . . C
  H61  -.1580  .0767  .5482  .02(3) Uiso calc R 1 . . H
  C7  -.1331(15)  .2048(9)  .6499(10)  .032(3) Uani d . 1 . . C
  H71  .0099  .2089  .6644  .08(4) Uiso calc R 1 . . H
  H72  -.1799  .2533  .5959  .08(5) 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  .0452(8)  .0306(7)  .0368(7)  .0158(6)  -.0030(6)  .0002(7)
  Br2  .0747(10)  .0388(8)  .0343(8)  .0099(8)  -.0250(7)  -.0086(7)
  Br3  .0438(8)  .0496(9)  .0779(11)  .0250(7)  .0029(7)  -.0085(9)
  Br4  .0537(8)  .0409(8)  .0360(7)  -.0030(7)  .0119(6)  .0148(7)
  Br5  .0360(7)  .0543(9)  .0501(9)  -.0046(7)  -.0163(6)  -.0038(8)
  C1  .026(6)  .018(6)  .026(6)  -.001(5)  .005(5)  -.007(6)
  C2  .042(7)  .029(7)  .024(7)  -.003(6)  -.003(5)  .009(6)
  C3  .018(6)  .039(8)  .032(7)  -.002(6)  -.008(5)  -.005(6)
  C5  .028(6)  .017(6)  .020(6)  .004(5)  .003(5)  .000(6)
  C6  .042(7)  .037(8)  .018(6)  .004(6)  .016(5)  .000(6)
  C7  .016(6)  .036(8)  .044(8)  -.009(5)  .003(5)  .002(7)
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 C1 . 1.947(11) yes
  Br2 C2 . 1.971(11) yes
  Br3 C3 . 1.937(11) yes
  Br4 C4 . 1.959(11) yes
  Br5 C4 . 1.948(10) yes
  C1 C2 . 1.513(15) ?
  C1 C5 . 1.562(13) ?
  C1 H11 .  .9800 ?
  C2 C6 . 1.576(15) ?
  C2 H21 .  .9800 ?
  C3 C4 . 1.512(15) ?
  C3 C6 . 1.551(15) ?
  C3 H31 .  .9800 ?
  C4 C5 . 1.546(14) ?
  C5 C7 . 1.503(14) ?
  C5 H51 .  .9800 ?
  C6 C7 . 1.539(16) ?
  C6 H61 .  .9800 ?
  C7 H71 .  .9700 ?
  C7 H72 .  .9700 ?
_cod_database_code 2200466