#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008322.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_2008322
loop_
_publ_author_name
'Boag, Neil M.'
'Coward, Kathleen M.'
'Jones, Anthony C'
'Pemble, Martyn E.'
'Thompson, J. Robin'
_publ_section_title
;
  4,4'-Bipyridyl at 203 K
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              672
_journal_page_last               674
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C10 H8 N2'
_chemical_formula_sum            'C20 H16 N4'
_chemical_formula_weight         156.19
_chemical_name_common
;
4,4'--Bipyridyl
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.520(10)
_cell_angle_beta                 85.42(2)
_cell_angle_gamma                78.570(10)
_cell_formula_units_Z            4
_cell_length_a                   8.778(2)
_cell_length_b                   8.7810(10)
_cell_length_c                   10.998(2)
_cell_measurement_temperature    203(2)
_cell_volume                     826.6(3)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.255
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
N11 -0.2606(3) 0.5020(2) 0.61128(17) 0.0552(6) Uani d . 1 . . N
C11 -0.0910(2) 0.3203(2) 0.42766(18) 0.0340(5) Uani d . 1 . . C
C12 -0.0667(3) 0.2844(3) 0.5501(2) 0.0481(6) Uani d . 1 . . C
H12 0.014(3) 0.193(3) 0.577(2) 0.062(7) Uiso d . 1 . . H
C13 -0.1536(3) 0.3765(3) 0.6366(2) 0.0587(7) Uani d . 1 . . C
H13 -0.139(3) 0.354(3) 0.722(3) 0.071(8) Uiso d . 1 . . H
C15 -0.2811(3) 0.5372(3) 0.4932(2) 0.0611(8) Uani d . 1 . . C
H15 -0.362(3) 0.633(3) 0.473(2) 0.075(8) Uiso d . 1 . . H
C16 -0.2011(3) 0.4516(3) 0.4001(2) 0.0509(7) Uani d . 1 . . C
H16 -0.222(3) 0.485(3) 0.316(2) 0.055(7) Uiso d . 1 . . H
N11A 0.1459(2) 0.0208(2) 0.15100(17) 0.0510(5) Uani d . 1 . . N
C11A -0.0053(2) 0.2205(2) 0.33048(17) 0.0341(5) Uani d . 1 . . C
C12A -0.0598(3) 0.2287(2) 0.2150(2) 0.0404(5) Uani d . 1 . . C
H12A -0.152(3) 0.303(3) 0.194(2) 0.048(6) Uiso d . 1 . . H
C13A 0.0182(3) 0.1278(3) 0.1298(2) 0.0476(6) Uani d . 1 . . C
H13A -0.019(3) 0.130(3) 0.046(2) 0.066(8) Uiso d . 1 . . H
C15A 0.1994(3) 0.0169(3) 0.2613(2) 0.0503(6) Uani d . 1 . . C
H15A 0.299(3) -0.061(3) 0.279(2) 0.054(7) Uiso d . 1 . . H
C16A 0.1300(3) 0.1124(2) 0.3529(2) 0.0436(6) Uani d . 1 . . C
H16A 0.171(3) 0.104(3) 0.427(2) 0.052(7) Uiso d . 1 . . H
N21 0.2906(3) 0.0450(2) 0.63934(18) 0.0537(6) Uani d . 1 . . N
C21 0.4413(2) -0.1482(2) 0.82701(18) 0.0345(5) Uani d . 1 . . C
C22 0.4616(3) -0.1895(3) 0.70670(19) 0.0406(6) Uani d . 1 . . C
H22 0.532(3) -0.284(3) 0.684(2) 0.054(7) Uiso d . 1 . . H
C23 0.3845(3) -0.0910(3) 0.6178(2) 0.0486(6) Uani d . 1 . . C
H23 0.397(3) -0.118(3) 0.533(2) 0.054(7) Uiso d . 1 . . H
C25 0.2721(3) 0.0823(3) 0.7551(2) 0.0510(7) Uani d . 1 . . C
H25 0.207(3) 0.178(3) 0.769(2) 0.053(7) Uiso d . 1 . . H
C26 0.3420(3) -0.0085(2) 0.8512(2) 0.0421(6) Uani d . 1 . . C
H26 0.322(3) 0.029(3) 0.934(2) 0.055(7) Uiso d . 1 . . H
N21A 0.6802(3) -0.4420(2) 1.11020(18) 0.0528(6) Uani d . 1 . . N
C21A 0.5233(3) -0.2506(2) 0.92493(18) 0.0345(5) Uani d . 1 . . C
C22A 0.4549(3) -0.2634(3) 1.0428(2) 0.0426(6) Uani d . 1 . . C
H22A 0.354(3) -0.209(3) 1.062(2) 0.053(7) Uiso d . 1 . . H
C23A 0.5363(3) -0.3600(3) 1.1301(2) 0.0502(6) Uani d . 1 . . C
H23A 0.488(3) -0.370(3) 1.217(2) 0.057(7) Uiso d . 1 . . H
C25A 0.7447(3) -0.4279(3) 0.9970(2) 0.0491(6) Uani d . 1 . . C
H25A 0.850(3) -0.488(2) 0.981(2) 0.046(6) Uiso d . 1 . . H
C26A 0.6723(3) -0.3367(2) 0.9021(2) 0.0422(6) Uani d . 1 . . C
H26A 0.725(3) -0.330(3) 0.821(2) 0.053(7) Uiso d . 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
N11 0.0632(14) 0.0544(11) 0.0406(11) 0.0063(10) 0.0066(10) -0.0128(9)
C11 0.0362(12) 0.0336(10) 0.0315(10) -0.0048(9) 0.0011(10) -0.0048(8)
C12 0.0539(15) 0.0488(12) 0.0342(12) 0.0096(12) -0.0051(12) -0.0041(10)
C13 0.0706(18) 0.0648(15) 0.0318(12) 0.0072(14) 0.0019(13) -0.0057(11)
C15 0.0706(19) 0.0543(14) 0.0449(14) 0.0216(14) -0.0004(14) -0.0088(11)
C16 0.0642(17) 0.0463(12) 0.0331(12) 0.0124(12) -0.0047(13) -0.0041(10)
N11A 0.0557(13) 0.0491(11) 0.0437(11) 0.0016(10) 0.0064(10) -0.0142(8)
C11A 0.0372(12) 0.0322(10) 0.0315(10) -0.0039(9) 0.0014(10) -0.0035(8)
C12A 0.0380(13) 0.0428(11) 0.0378(12) -0.0007(10) -0.0008(11) -0.0065(9)
C13A 0.0484(15) 0.0546(13) 0.0390(13) -0.0044(11) -0.0014(12) -0.0138(10)
C15A 0.0504(15) 0.0438(12) 0.0484(14) 0.0085(11) 0.0032(13) -0.0041(10)
C16A 0.0452(14) 0.0446(12) 0.0353(12) 0.0055(10) -0.0041(11) -0.0030(9)
N21 0.0612(14) 0.0521(11) 0.0439(11) -0.0004(10) -0.0125(11) 0.0031(9)
C21 0.0329(12) 0.0376(10) 0.0329(11) -0.0062(9) -0.0019(10) -0.0030(8)
C22 0.0395(13) 0.0445(12) 0.0341(11) 0.0020(10) -0.0013(10) -0.0063(9)
C23 0.0529(16) 0.0550(14) 0.0341(12) -0.0013(12) -0.0035(12) -0.0023(10)
C25 0.0552(16) 0.0371(12) 0.0563(15) 0.0056(11) -0.0123(13) -0.0047(10)
C26 0.0440(13) 0.0407(11) 0.0399(12) -0.0013(10) -0.0041(11) -0.0089(9)
N21A 0.0606(14) 0.0511(11) 0.0442(11) -0.0022(10) -0.0152(11) 0.0031(9)
C21A 0.0372(12) 0.0328(10) 0.0337(11) -0.0054(9) -0.0060(10) -0.0044(8)
C22A 0.0424(13) 0.0461(12) 0.0370(12) -0.0018(11) -0.0016(11) -0.0060(9)
C23A 0.0608(17) 0.0549(14) 0.0329(12) -0.0065(12) -0.0058(12) -0.0003(10)
C25A 0.0409(14) 0.0506(13) 0.0511(14) 0.0043(11) -0.0095(12) -0.0026(11)
C26A 0.0403(13) 0.0446(12) 0.0390(12) -0.0029(10) -0.0029(11) 0.0005(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
N11 C13 . 1.326(3) y
N11 C15 . 1.329(3) y
C11 C16 . 1.381(3) y
C11 C12 . 1.383(3) y
C11 C11A . 1.494(3) y
C12 C13 . 1.379(3) y
C12 H12 . 1.01(2) ?
C13 H13 . 0.95(3) ?
C15 C16 . 1.379(3) y
C15 H15 . 1.01(3) ?
C16 H16 . 0.96(3) ?
N11A C15A . 1.331(3) y
N11A C13A . 1.335(3) y
C11A C12A . 1.385(3) y
C11A C16A . 1.391(3) y
C12A C13A . 1.385(3) y
C12A H12A . 0.96(2) ?
C13A H13A . 1.00(3) ?
C15A C16A . 1.386(3) y
C15A H15A . 1.02(2) ?
C16A H16A . 0.91(3) ?
N21 C25 . 1.329(3) y
N21 C23 . 1.335(3) y
C21 C22 . 1.388(3) y
C21 C26 . 1.388(3) y
C21 C21A . 1.484(3) y
C22 C23 . 1.380(3) y
C22 H22 . 0.96(2) ?
C23 H23 . 0.98(2) ?
C25 C26 . 1.380(3) y
C25 H25 . 0.94(2) ?
C26 H26 . 0.98(2) ?
N21A C25A . 1.333(3) y
N21A C23A . 1.335(3) y
C21A C26A . 1.389(3) y
C21A C22A . 1.391(3) y
C22A C23A . 1.376(3) y
C22A H22A . 0.94(2) ?
C23A H23A . 1.01(2) ?
C25A C26A . 1.381(3) y
C25A H25A . 0.98(2) ?
C26A H26A . 0.97(2) ?