#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005303.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_2005303
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first             2040
_journal_page_last              2042
_publ_section_title
;
        4,4'-Oxybispyridine and 4,4'-Selenobispyridine
;
_chemical_formula_moiety        'C10 H8 N2 Se'
_chemical_formula_sum          'C10 H8 N2 Se'
_chemical_formula_weight        235.1
_symmetry_cell_setting          triclinic
loop_
_symmetry_equiv_pos_as_xyz
        'x, y, z'
        '-x, -y, -z'
_symmetry_space_group_name_H-M  P-1
_cell_length_a                  8.609(2)
_cell_length_b                  5.769(2)
_cell_length_c                  10.478(3)
_cell_angle_alpha               72.81(4)
_cell_angle_beta                70.12(2)
_cell_angle_gamma               80.92(3)
_cell_volume                    466.6(2)
_cell_formula_units_Z           2
_exptl_crystal_density_diffrn   1.674
_cell_measurement_temperature   291(1)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Se1     1       .69635(6)
                        -.06716(7)
                                .56832(4)
                                        .0482(2)
N1      1       .9037(5)
                        .5788(6)
                                .1744(3)
                                        .0508(8)
C2      1       .9113(5)
                        .5719(7)
                                .2998(4)
                                        .0471(9)
C3      1       .8521(5)
                        .3918(6)
                                .4211(4)
                                        .0416(8)
C4      1       .7758(4)
                        .2044(6)
                                .4124(3)
                                        .0338(7)
C5      1       .7653(5)
                        .2106(7)
                                .2819(4)
                                        .0426(8)
C6      1       .8307(5)
                        .3969(8)
                                .1690(4)
                                        .0482(9)
N1'     1       .6576(4)
                        .2323(6)
                                .9507(3)
                                        .0490(8)
C2'     1       .7509(5)
                        .0336(7)
                                .9274(4)
                                        .050(1)
C3'     1       .7680(5)
                        -.0593(6)
                                .8153(4)
                                        .0415(8)
C4'     1       .6821(4)
                        .0616(6)
                                .7208(3)
                                        .0351(7)
C5'     1       .5847(5)
                        .2680(7)
                                .7442(4)
                                        .0420(8)
C6'     1       .5751(5)
                        .3492(8)
                                .8584(4)
                                        .0493(9)
H2      1       .9603   .6986   .3065   .057
H3      1       .8629   .3956   .5058   .05
H5      1       .7143   .0894   .2718   .051
H6      1       .8238   .3968   .0824   .058
H2'     1       .8084   -0.0483 .9902   .06
H3'     1       .8352   -0.1992 .8034   .05
H5'     1       .525    .3526   .6832   .05
H6'     1       .5094   .4895   .8723   .059
_cod_database_code 2005303