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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013763.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_2013763
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o113
_journal_page_last  o114
_publ_section_title
;
2,2'-Bipyridinium(1+) bromide monohydrate
;
loop_
_publ_author_name
  'Bowen, Richard J.'
  'Fernandes, Manuel A.'
  'Gitari, Patricia W.'
  'Layh, Marcus'
_chemical_formula_moiety  'C10 H9 N2 + , Br - , H2 O1'
_chemical_formula_sum  'C10 H11 Br N2 O'
_chemical_formula_iupac  'C10 H9 N2 + , Br - , H2 O1'
_chemical_formula_weight  255.12
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.954(6)
_cell_length_b  9.681(7)
_cell_length_c  14.037(10)
_cell_angle_alpha  90
_cell_angle_beta  96.449(12)
_cell_angle_gamma  90
_cell_volume  1074.2(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.578
_diffrn_ambient_temperature  293(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 0.88477(5) 0.52343(4) 0.25781(3) 0.06181(17) Uani d . 1 . . Br
  C11 0.2547(4) 0.4065(3) 0.4338(2) 0.0377(7) Uani d . 1 . . C
  N12 0.3017(3) 0.3302(3) 0.36156(17) 0.0391(6) Uani d . 1 . . N
  H12 0.3632 0.3685 0.3224 0.047 Uiso calc R 1 . . H
  C13 0.2581(4) 0.1975(3) 0.3471(2) 0.0488(8) Uani d . 1 . . C
  H13 0.2944 0.1492 0.2959 0.059 Uiso calc R 1 . . H
  C14 0.1602(4) 0.1337(4) 0.4078(3) 0.0555(9) Uani d . 1 . . C
  H14 0.1261 0.0425 0.3977 0.067 Uiso calc R 1 . . H
  C15 0.1136(4) 0.2071(4) 0.4837(3) 0.0562(9) Uani d . 1 . . C
  H15 0.0491 0.1645 0.5266 0.067 Uiso calc R 1 . . H
  C16 0.1606(4) 0.3433(3) 0.4976(2) 0.0475(8) Uani d . 1 . . C
  H16 0.1288 0.3920 0.5498 0.057 Uiso calc R 1 . . H
  C21 0.3148(4) 0.5512(3) 0.4394(2) 0.0385(7) Uani d . 1 . . C
  N22 0.4004(3) 0.5893(3) 0.36713(18) 0.0467(6) Uani d . 1 . . N
  C23 0.4569(5) 0.7188(4) 0.3679(3) 0.0562(9) Uani d . 1 . . C
  H23 0.5176 0.7467 0.3184 0.067 Uiso calc R 1 . . H
  C24 0.4308(5) 0.8136(4) 0.4377(3) 0.0563(9) Uani d . 1 . . C
  H24 0.4706 0.9036 0.4344 0.068 Uiso calc R 1 . . H
  C25 0.3450(4) 0.7729(3) 0.5120(3) 0.0556(9) Uani d . 1 . . C
  H25 0.3262 0.8347 0.5604 0.067 Uiso calc R 1 . . H
  C26 0.2864(4) 0.6375(3) 0.5143(2) 0.0475(8) Uani d . 1 . . C
  H26 0.2298 0.6063 0.5646 0.057 Uiso calc R 1 . . H
  O1 0.5162(3) 0.3543(3) 0.21922(17) 0.0606(6) Uani d . 1 . . O
  H1A 0.5986 0.4009 0.2324 0.077(10) Uiso d R 1 . . H
  H1B 0.5555 0.2782 0.2227 0.077(10) 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 0.0823(3) 0.0463(2) 0.0621(3) -0.00775(18) 0.0314(2) -0.00317(16)
  C11 0.0376(16) 0.0390(17) 0.0359(15) 0.0028(13) 0.0013(12) 0.0019(13)
  N12 0.0423(14) 0.0387(14) 0.0366(13) -0.0027(11) 0.0060(11) 0.0001(11)
  C13 0.055(2) 0.0426(19) 0.0476(19) 0.0001(15) -0.0004(16) -0.0069(15)
  C14 0.059(2) 0.0400(19) 0.067(2) -0.0115(16) 0.0016(18) -0.0010(17)
  C15 0.057(2) 0.051(2) 0.063(2) -0.0096(16) 0.0170(17) 0.0060(17)
  C16 0.0513(19) 0.0473(19) 0.0465(19) -0.0017(15) 0.0166(15) -0.0020(15)
  C21 0.0391(16) 0.0362(17) 0.0387(16) 0.0002(12) -0.0025(13) 0.0020(13)
  N22 0.0560(16) 0.0434(16) 0.0409(14) -0.0088(13) 0.0069(12) 0.0008(12)
  C23 0.068(2) 0.050(2) 0.050(2) -0.0148(17) 0.0006(17) 0.0100(17)
  C24 0.062(2) 0.0383(19) 0.064(2) -0.0066(16) -0.0136(18) 0.0027(17)
  C25 0.062(2) 0.0401(19) 0.062(2) 0.0047(16) -0.0043(18) -0.0138(17)
  C26 0.0518(19) 0.0430(18) 0.0471(19) 0.0054(15) 0.0024(15) -0.0052(15)
  O1 0.0722(16) 0.0474(15) 0.0652(16) 0.0019(12) 0.0210(13) 0.0003(12)
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
  C11 N12 . 1.341(4) ?
  C11 C16 . 1.374(4) ?
  C11 C21 . 1.480(4) ?
  N12 C13 . 1.340(4) ?
  N12 H12 . 0.86 ?
  C13 C14 . 1.365(5) ?
  C13 H13 . 0.93 ?
  C14 C15 . 1.366(5) ?
  C14 H14 . 0.93 ?
  C15 C16 . 1.379(5) ?
  C15 H15 . 0.93 ?
  C16 H16 . 0.93 ?
  C21 N22 . 1.336(4) ?
  C21 C26 . 1.381(4) ?
  N22 C23 . 1.331(4) ?
  C23 C24 . 1.375(5) ?
  C23 H23 . 0.93 ?
  C24 C25 . 1.367(5) ?
  C24 H24 . 0.93 ?
  C25 C26 . 1.392(5) ?
  C25 H25 . 0.93 ?
  C26 H26 . 0.93 ?
  O1 H1A . 0.80 ?
  O1 H1B . 0.80 ?