#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006903.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_2006903
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  149
_journal_page_last  151
_publ_section_title
;
2,2'-Bipyridine 1,1'-Dioxide
;
loop_
_publ_author_name
  'Kanno, Hideaki'
  'Omotera, Yasuyoshi'
  'Iijima, Kinya'
_chemical_formula_moiety  'C10 H8 N2 O2'
_chemical_formula_sum  'C10 H8 N2 O2'
_chemical_formula_weight  188.19
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  +X,+Y,+Z
  -X,-Y,-Z
  -X+0.5,-Y+0.5,-Z
  +X+0.5,+Y+0.5,+Z
  -X,+Y,-Z+0.5
  +X,-Y,+Z+0.5
  +X+0.5,-Y+0.5,+Z+0.5
  -X+0.5,+Y+0.5,-Z+0.5
_cell_length_a  12.616(4)
_cell_length_b  5.336(2)
_cell_length_c  12.571(4)
_cell_angle_alpha  90
_cell_angle_beta  104.67(3)
_cell_angle_gamma  90
_cell_volume  818.7(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  294
_exptl_crystal_density_diffrn  1.527
_exptl_crystal_density_meas  1.53
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_type_symbol
  O1  -.05395(8)  .13908(19)  .12704(8)  .0360(5) Uani O
  N1  .02490(8)  .3017(2)  .13660(8)  .0261(5) Uani N
  C1  .03792(10)  .4877(2)  .21390(10)  .0254(6) Uani C
  C2  .11540(11)  .6734(2)  .21888(11)  .0317(6) Uani C
  C3  .18400(11)  .6660(3)  .14877(12)  .0361(7) Uani C
  C4  .17159(11)  .4726(3)  .07353(12)  .0355(7) Uani C
  C5  .09287(11)  .2935(3)  .06735(11)  .0328(7) Uani C
  H2  .12180  .80674  .27137  .050 Uiso H
  H3  .23887  .79255  .15225  .050 Uiso H
  H4  .21929  .45956  .02493  .050 Uiso H
  H5  .08480  .16173  .01388  .050 Uiso 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
_atom_site_aniso_type_symbol
  O1  .0382(6)  .0329(6)  .0355(6)  -.0133(4)  .0137(4)  -.0063(4) O
  N1  .0271(6)  .0244(6)  .0252(6)  -.0004(4)  .0080(4)  .0012(4) N
  C1  .0249(6)  .0236(6)  .0261(6)  .0019(5)  .0077(5)  .0006(5) C
  C2  .0288(7)  .0293(7)  .0349(7)  -.0034(6)  .0088(6)  -.0034(6) C
  C3  .0287(7)  .0331(8)  .0452(8)  -.0033(6)  .0143(6)  .0034(6) C
  C4  .0315(7)  .0373(8)  .0378(8)  .0032(6)  .0180(6)  .0037(6) C
  C5  .0352(7)  .0341(7)  .0284(7)  .0016(6)  .0137(6)  -.0009(6) C
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
  O1 N1 . . 1.302(2) yes
  N1 C1 . . 1.369(2) yes
  N1 C5 . . 1.369(2) yes
  C1 C1 . 5_555 1.476(2) yes
  C1 C2 . . 1.382(2) yes
  C2 C3 . . 1.383(2) yes
  C3 C4 . . 1.382(3) yes
  C4 C5 . . 1.366(2) yes