#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202305.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_2202305
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1000
_journal_page_last  m1001
_publ_section_title
;
4,4'-Bipyridyl adduct of an iodobismuthate linked by a
4,4'-bipyridinium cation
;
loop_
_publ_author_name
  'Jonathan P. H. Charmant'
  'Nicholas C. Norman'
  'A. Guy Orpen'
  'Jonathan Starbuck'
_chemical_formula_moiety  'C10 H10 N2 2+ , C20 H16 I8 N4 Bi2 2-'
_chemical_formula_sum  'C30 H26 Bi2 I8 N6'
_chemical_formula_iupac  '(C10 H8 N2) [Bi2 I8 (C10 H8 N2)2]'
_chemical_formula_weight  1903.72
_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  9.6366(2)
_cell_length_b  12.75060(10)
_cell_length_c  18.1728(3)
_cell_angle_alpha  90.00
_cell_angle_beta  95.0130(10)
_cell_angle_gamma  90.00
_cell_volume  2224.39(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  2.842
_diffrn_ambient_temperature  173(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
  Bi1 0.98100(7) 0.37867(5) -0.09766(3) 0.0314(2) Uani d . 1 . . Bi
  I1 0.73080(13) 0.27596(9) -0.16863(6) 0.0415(3) Uani d . 1 A . I
  I2 0.76732(12) 0.51422(9) -0.00661(6) 0.0394(3) Uani d . 1 . . I
  I3 1.17959(12) 0.23779(9) -0.16374(6) 0.0424(3) Uani d . 1 A . I
  I4 1.00116(13) 0.54725(10) -0.20967(6) 0.0489(4) Uani d . 1 A . I
  N1 0.996(3) 0.2431(18) 0.0146(13) 0.022(6) Uani d PU 0.61(2) A 1 N
  C1 1.109(3) 0.2137(19) 0.0487(14) 0.033(7) Uani d PU 0.61(2) A 1 C
  H1 1.1915 0.2406 0.0308 0.040 Uiso calc PR 0.61(2) A 1 H
  C2 1.126(3) 0.150(2) 0.1062(15) 0.041(8) Uani d PU 0.61(2) A 1 C
  H2 1.2161 0.1298 0.1272 0.049 Uiso calc PR 0.61(2) A 1 H
  C4 0.864(3) 0.147(2) 0.0987(16) 0.039(7) Uani d PU 0.61(2) A 1 C
  H4 0.7776 0.1209 0.1122 0.047 Uiso calc PR 0.61(2) A 1 H
  C5 0.871(3) 0.215(2) 0.0452(17) 0.042(8) Uani d PU 0.61(2) A 1 C
  H5 0.7874 0.2481 0.0259 0.050 Uiso calc PR 0.61(2) A 1 H
  N1' 0.961(4) 0.219(3) 0.006(2) 0.021(10) Uani d PU 0.39(2) A 2 N
  C1' 1.029(5) 0.137(4) 0.015(3) 0.054(14) Uani d PU 0.39(2) A 2 C
  H1' 1.0713 0.1169 -0.0280 0.065 Uiso calc PR 0.39(2) A 2 H
  C2' 1.059(5) 0.066(4) 0.075(3) 0.044(12) Uani d PU 0.39(2) A 2 C
  H2' 1.1102 0.0026 0.0747 0.053 Uiso calc PR 0.39(2) A 2 H
  C4' 0.915(5) 0.194(3) 0.126(2) 0.034(11) Uani d PU 0.39(2) A 2 C
  H4' 0.8511 0.2057 0.1626 0.040 Uiso calc PR 0.39(2) A 2 H
  C5' 0.911(5) 0.259(4) 0.073(3) 0.047(12) Uani d PU 0.39(2) A 2 C
  H5' 0.8790 0.3289 0.0776 0.056 Uiso calc PR 0.39(2) A 2 H
  N2 1.0089(15) -0.0781(10) 0.3298(8) 0.036(3) Uani d . 1 . . N
  C3 0.995(2) 0.1128(13) 0.1360(9) 0.049(6) Uani d . 1 . . C
  C6 1.108(2) -0.0776(14) 0.2882(13) 0.060(6) Uani d . 1 A . C
  H6 1.1878 -0.1198 0.3020 0.072 Uiso calc R 1 . . H
  C7 1.1077(19) -0.0183(11) 0.2232(9) 0.037(4) Uani d . 1 . . C
  H7 1.1835 -0.0223 0.1932 0.044 Uiso calc R 1 A . H
  C8 0.9972(15) 0.0448(12) 0.2036(8) 0.028(4) Uani d . 1 A . C
  C9 0.8900(18) 0.0458(17) 0.2498(9) 0.053(5) Uani d . 1 . . C
  H9 0.8135 0.0921 0.2396 0.064 Uiso calc R 1 A . H
  C10 0.893(2) -0.0194(14) 0.3101(9) 0.049(5) Uani d . 1 A . C
  H10 0.8144 -0.0237 0.3382 0.059 Uiso calc R 1 . . H
  N3 1.0065(18) -0.2467(11) 0.4184(8) 0.053(5) Uani d . 1 . . N
  H3 1.0061 -0.1850 0.3967 0.063 Uiso calc R 1 . . H
  C12 1.0037(19) -0.3566(11) 0.5280(9) 0.039(4) Uani d . 1 . . C
  H12 1.0036 -0.3622 0.5801 0.047 Uiso calc R 1 . . H
  C13 1.0004(18) -0.4478(14) 0.4825(10) 0.046(5) Uani d . 1 . . C
  C15 1.006(2) -0.3349(16) 0.3818(9) 0.053(5) Uani d . 1 . . C
  H15 1.0133 -0.3302 0.3301 0.063 Uiso calc R 1 . . H
  C11 1.007(2) -0.2584(16) 0.4936(10) 0.055(5) Uani d . 1 . . C
  H11 1.0102 -0.1972 0.5235 0.066 Uiso calc R 1 . . H
  C14 0.997(2) -0.4297(14) 0.4099(10) 0.065(7) Uani d . 1 . . C
  H14 0.9886 -0.4878 0.3771 0.079 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
  Bi1 0.0452(4) 0.0360(4) 0.0124(3) 0.0000(3) -0.0007(3) -0.0002(3)
  I1 0.0516(8) 0.0410(6) 0.0305(6) -0.0067(6) -0.0045(5) -0.0053(5)
  I2 0.0486(7) 0.0457(7) 0.0226(6) 0.0056(6) -0.0048(5) -0.0108(5)
  I3 0.0506(8) 0.0452(7) 0.0312(7) 0.0022(6) 0.0021(5) -0.0082(5)
  I4 0.0529(8) 0.0688(8) 0.0241(6) -0.0048(6) -0.0007(5) 0.0208(6)
  N1 0.022(7) 0.022(7) 0.022(7) -0.0002(10) 0.0020(11) 0.0002(10)
  C1 0.033(7) 0.033(7) 0.033(7) -0.0001(10) 0.0031(12) 0.0003(10)
  C2 0.041(8) 0.041(8) 0.041(8) 0.0001(10) 0.0033(12) 0.0002(10)
  C4 0.039(7) 0.039(7) 0.039(7) 0.0001(10) 0.0033(12) 0.0001(10)
  C5 0.042(8) 0.042(8) 0.042(8) 0.0000(10) 0.0036(12) 0.0001(10)
  N1' 0.021(10) 0.021(10) 0.021(10) 0.0000(10) 0.0019(13) 0.0000(10)
  C1' 0.054(14) 0.054(14) 0.054(14) 0.0001(10) 0.0048(16) 0.0000(10)
  C2' 0.044(12) 0.044(12) 0.044(12) 0.0001(10) 0.0040(15) 0.0001(10)
  C4' 0.034(11) 0.033(11) 0.034(11) 0.0000(10) 0.0029(14) 0.0001(10)
  C5' 0.047(12) 0.047(12) 0.046(12) -0.0001(10) 0.0041(15) 0.0001(10)
  N2 0.029(9) 0.033(8) 0.043(9) 0.000(7) -0.010(7) 0.000(7)
  C3 0.069(14) 0.056(12) 0.016(9) 0.045(11) -0.022(8) -0.016(8)
  C6 0.063(15) 0.035(10) 0.081(16) 0.024(10) 0.002(13) 0.007(11)
  C7 0.066(13) 0.020(8) 0.023(9) 0.007(8) 0.006(9) 0.009(7)
  C8 0.022(9) 0.034(9) 0.029(9) -0.011(7) 0.014(7) -0.009(7)
  C9 0.039(11) 0.097(16) 0.025(10) 0.025(11) 0.011(8) 0.018(10)
  C10 0.067(14) 0.065(12) 0.013(9) -0.007(11) -0.005(9) 0.003(9)
  N3 0.098(14) 0.032(8) 0.027(9) -0.004(9) -0.005(8) 0.013(7)
  C12 0.072(13) 0.025(8) 0.017(8) 0.000(9) -0.015(8) 0.000(7)
  C13 0.043(11) 0.059(12) 0.034(11) 0.005(10) -0.010(9) 0.013(9)
  C15 0.079(15) 0.071(14) 0.010(8) -0.007(12) 0.009(9) 0.016(9)
  C11 0.062(14) 0.070(14) 0.032(11) -0.005(11) -0.002(10) 0.003(10)
  C14 0.13(2) 0.034(10) 0.028(11) -0.019(12) -0.013(12) -0.003(9)
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
  Bi1 N1 . 2.67(2) yes
  Bi1 N1' . 2.80(4) yes
  Bi1 I1 . 2.9408(12) yes
  Bi1 I3 . 2.9551(13) yes
  Bi1 I4 . 2.9782(13) yes
  Bi1 I2 3_765 3.2458(12) yes
  Bi1 I2 . 3.2497(13) yes
  I2 Bi1 3_765 3.2457(12) ?
  N1 C1 . 1.26(3) ?
  N1 C5 . 1.41(4) ?
  C1 C2 . 1.32(4) ?
  C1 H1 . 0.9500 ?
  C2 C3 . 1.50(3) ?
  C2 H2 . 0.9500 ?
  C4 C5 . 1.31(4) ?
  C4 C3 . 1.44(3) ?
  C4 H4 . 0.9500 ?
  C5 H5 . 0.9500 ?
  N1' C1' . 1.23(6) ?
  N1' C5' . 1.44(7) ?
  C1' C2' . 1.42(6) ?
  C1' H1' . 0.9500 ?
  C2' C3 . 1.45(5) ?
  C2' H2' . 0.9500 ?
  C4' C5' . 1.27(6) ?
  C4' C3 . 1.29(4) ?
  C4' H4' . 0.9500 ?
  C5' H5' . 0.9500 ?
  N2 C6 . 1.27(2) ?
  N2 C10 . 1.37(2) ?
  C3 C8 . 1.50(2) ?
  C6 C7 . 1.40(2) ?
  C6 H6 . 0.9500 ?
  C7 C8 . 1.36(2) ?
  C7 H7 . 0.9500 ?
  C8 C9 . 1.39(2) ?
  C9 C10 . 1.37(2) ?
  C9 H9 . 0.9500 ?
  C10 H10 . 0.9500 ?
  N3 C15 . 1.31(2) ?
  N3 C11 . 1.37(2) ?
  N3 H3 . 0.8800 ?
  C12 C11 . 1.40(2) ?
  C12 C13 . 1.43(2) ?
  C12 H12 . 0.9500 ?
  C13 C14 . 1.34(2) ?
  C13 C13 3_746 1.47(3) ?
  C15 C14 . 1.32(2) ?
  C15 H15 . 0.9500 ?
  C11 H11 . 0.9500 ?
  C14 H14 . 0.9500 ?