data_2008378
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
2,2'-Dibromobiphenyl
;
loop_
_publ_author_name
  'MacNeil, Dean D.'
  'Decken, Andreas'
_chemical_formula_moiety  'C12 H8 Br2'
_chemical_formula_sum  'C12 H8 Br2'
_chemical_formula_weight  312.00
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  14.0723(9)
_cell_length_b  7.462(2)
_cell_length_c  21.4890(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2256.5(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  296.0(10)
_exptl_crystal_density_diffrn  1.837
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Br1 0.37403(6) 0.02197(12) 0.62758(4) 0.0747(3) Uani d . 1 . Br
  Br2 0.63828(6) 0.02880(13) 0.54769(4) 0.0777(3) Uani d . 1 . Br
  C1 0.5133(4) 0.2982(9) 0.6265(3) 0.048(2) Uani d . 1 . C
  C2 0.4228(5) 0.2509(10) 0.6067(3) 0.050(2) Uani d . 1 . C
  C3 0.3669(5) 0.3642(11) 0.5725(3) 0.063(2) Uani d . 1 . C
  H3A 0.3054(5) 0.3263(11) 0.5584(3) 0.080(9) Uiso d R 1 . H
  C4 0.4000(7) 0.5330(14) 0.5582(4) 0.083(3) Uani d . 1 . C
  H4A 0.3612(7) 0.6153(14) 0.5352(4) 0.080(9) Uiso d R 1 . H
  C5 0.4886(6) 0.5854(12) 0.5778(4) 0.081(3) Uani d . 1 . C
  H5A 0.5118(6) 0.7033(12) 0.5684(4) 0.080(9) Uiso d R 1 . H
  C6 0.5450(5) 0.4702(10) 0.6105(4) 0.067(2) Uani d . 1 . C
  H6A 0.6078(5) 0.5060(10) 0.6229(4) 0.080(9) Uiso d R 1 . H
  C1' 0.5752(4) 0.1744(9) 0.6636(3) 0.046(2) Uani d . 1 . C
  C2' 0.6322(4) 0.0459(9) 0.6365(3) 0.055(2) Uani d . 1 . C
  C3' 0.6856(5) -0.0725(11) 0.6705(4) 0.069(2) Uani d . 1 . C
  H3'A 0.7252(5) -0.1592(11) 0.6500(4) 0.080(9) Uiso d R 1 . H
  C4' 0.6831(5) -0.0602(12) 0.7347(4) 0.080(3) Uani d . 1 . C
  H4'A 0.7190(5) -0.1434(12) 0.7594(4) 0.080(9) Uiso d R 1 . H
  C5' 0.6280(5) 0.0686(11) 0.7629(4) 0.070(2) Uani d . 1 . C
  H5'A 0.6273(5) 0.0776(11) 0.8075(4) 0.080(9) Uiso d R 1 . H
  C6' 0.5744(5) 0.1841(10) 0.7278(3) 0.062(2) Uani d . 1 . C
  H6'A 0.5355(5) 0.2734(10) 0.7475(3) 0.080(9) Uiso d 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 0.0573(5) 0.0742(6) 0.0928(6) -0.0131(5) -0.0069(4) 0.0005(5)
  Br2 0.0822(6) 0.0814(7) 0.0695(5) 0.0087(6) 0.0205(5) -0.0084(5)
  C1 0.054(4) 0.048(5) 0.043(4) 0.010(3) 0.007(3) -0.004(4)
  C2 0.045(4) 0.065(5) 0.040(4) 0.000(4) 0.001(3) -0.006(4)
  C3 0.061(5) 0.078(6) 0.049(4) 0.026(5) -0.008(4) -0.001(4)
  C4 0.098(7) 0.099(8) 0.052(5) 0.052(6) 0.002(5) 0.007(5)
  C5 0.095(7) 0.054(5) 0.093(7) 0.020(5) 0.024(6) 0.019(5)
  C6 0.061(4) 0.054(5) 0.087(6) 0.003(4) 0.010(4) 0.002(5)
  C1' 0.039(3) 0.052(5) 0.046(4) -0.003(3) 0.004(3) 0.005(3)
  C2' 0.040(3) 0.056(4) 0.068(4) 0.004(3) 0.001(3) 0.005(4)
  C3' 0.055(4) 0.063(6) 0.090(7) 0.005(4) -0.007(4) -0.002(5)
  C4' 0.059(5) 0.083(7) 0.098(7) 0.006(5) -0.018(5) 0.039(6)
  C5' 0.072(5) 0.076(6) 0.062(5) -0.001(5) -0.017(5) 0.014(4)
  C6' 0.063(5) 0.065(5) 0.056(5) 0.004(4) -0.003(4) 0.009(4)
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 C2 . 1.895(8) no
  Br2 C2' . 1.915(7) no
  C1 C2 . 1.389(9) no
  C1 C6 . 1.402(9) no
  C1 C1' . 1.499(9) no
  C2 C3 . 1.369(9) no
  C3 C4 . 1.378(12) no
  C4 C5 . 1.372(11) no
  C5 C6 . 1.365(11) no
  C1' C2' . 1.379(9) no
  C1' C6' . 1.382(9) no
  C2' C3' . 1.371(9) no
  C3' C4' . 1.384(11) no
  C4' C5' . 1.375(11) no
  C5' C6' . 1.372(9) no
  C3 H3A . 0.96 no
  C4 H4A . 0.96 no
  C5 H5A . 0.96 no
  C6 H6A . 0.96 no
  C3' H3'A . 0.96 no
  C4' H4'A . 0.96 no
  C5' H5'A . 0.96 no
  C6' H6'A . 0.96 no