data_2010682
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  211
_journal_page_last  212
_publ_section_title
;
 4,4'-Dibromobenzophenone at 293 and 103 K
;
loop_
_publ_author_name
  "Peri\'c, Berislav"
  "Koji\'c-Prodi\'c, Biserka"
_chemical_formula_moiety  'C13 H8 Br2 O'
_chemical_formula_sum  'C13 H8 Br2 O'
_chemical_formula_structural  'C13 H8 Br2 O'
_chemical_formula_weight  339.99
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'C c c 2'
_symmetry_space_group_name_Hall  'C 2 -2yc'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  -x,y,1/2+z
  x,-y,1/2+z
  1/2+x,1/2+y,z
  1/2-x,1/2-y,z
  1/2-x,1/2+y,1/2+z
  1/2+x,1/2-y,1/2+z
_cell_length_a  7.3969(4)
_cell_length_b  26.7030(9)
_cell_length_c  6.0594(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1196.85(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.887
_diffrn_ambient_temperature  295(3)
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_occupancy
_atom_site_type_symbol
  Br  .27572(7)  .044570(10)
  .60433(10)  .0835(2) Uani 1.000 Br
  O  .25000  .25000 1.2615(7)  .0706(18) Uani 1.000 O
  C1  .25000  .25000 1.0600(8)  .0447(16) Uani 1.000 C
  C2  .2476(4)  .20123(14)  .9414(6)  .0404(10) Uani 1.000 C
  C3  .3244(4)  .19552(12)  .7313(5)  .0380(9) Uani 1.000 C
  C4  .3341(5)  .14898(12)  .6338(7)  .0443(10) Uani 1.000 C
  C5  .2629(5)  .10770(14)  .7433(7)  .0495(11) Uani 1.000 C
  C6  .1862(6)  .11297(16)  .9492(8)  .0563(12) Uani 1.000 C
  C7  .1792(5)  .15910(17) 1.0471(6)  .0502(11) Uani 1.000 C
  H3  .366(4)  .2235(12)  .665(6)  .038(9) Uiso 1.000 H
  H4  .382(6)  .1440(13)  .489(7)  .050(11) Uiso 1.000 H
  H6  .141(6)  .0841(16) 1.009(8)  .069(13) Uiso 1.000 H
  H7  .124(5)  .1630(15) 1.192(6)  .047(11) Uiso 1.000 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
  Br  .1008(4)  .0463(3)  .1034(4)  .0032(2)  -.0013(6)  -.0070(3)
  O  .104(4)  .078(3)  .0298(18)  .022(3)  .0000  .0000
  C1  .044(2)  .055(3)  .035(3)  .0102(19)  .0000  .0000
  C2  .0340(15)  .054(2)  .0331(17)  .0063(13)  .0017(13)  .0052(13)
  C3  .0389(15)  .0455(16)  .0295(15)  .0015(13)  .0013(14)  .0060(13)
  C4  .0467(17)  .0488(15)  .0374(18)  .0036(12)  .0034(17)  .0009(18)
  C5  .0503(19)  .0423(17)  .056(2)  .0051(14)  -.0059(18)  .0006(18)
  C6  .055(2)  .054(2)  .060(2)  -.0052(16)  .007(2)  .0173(18)
  C7  .0407(18)  .071(2)  .039(2)  .0031(17)  .0074(14)  .0142(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Br C5 . . 1.887(4) no
  O C1 . . 1.221(6) no
  C1 C2 . . 1.488(4) no
  C2 C3 . . 1.402(5) no
  C2 C7 . . 1.390(6) no
  C3 C4 . . 1.378(5) no
  C4 C5 . . 1.390(5) no
  C5 C6 . . 1.378(6) no
  C6 C7 . . 1.368(6) no
  C3 H3 . .  .90(3) no
  C4 H4 . .  .96(4) no
  C6 H6 . .  .92(4) no
  C7 H7 . .  .97(4) no