#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005302.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_2005302
_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 O'
_chemical_formula_sum          'C10 H8 N2 O1'
_chemical_formula_weight        172.2
_symmetry_cell_setting          orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
        'x, y, z'
        '-x+1/2, -y, z+1/2'
        'x+1/2, -y+1/2, -z'
        '-x, y+1/2, -z+1/2'
_symmetry_space_group_name_H-M  'P21 21 21'
_cell_length_a                  8.809(1)
_cell_length_b                  10.420(1)
_cell_length_c                  9.642(1)
_cell_angle_alpha               90
_cell_angle_beta                90
_cell_angle_gamma               90
_cell_volume                    885.0(2)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   1.292
_cell_measurement_temperature   291(2)
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
O1      1       .0934(4)
                        .1848(3)
                                1.0911(3)
                                        .118(1)
N1      1       .2166(6)
                        -0.1927(3)
                                1.0390(5)
                                        .118(2)
C2      1       .2834(5)
                        -0.1036(4)
                                .9664(5)
                                        .108(2)
C3      1       .2441(4)
                        .0242(3)
                                .9778(4)
                                        .082(1)
C4      1       .1336(4)
                        .0595(3)
                                1.0668(3)
                                        .071(1)
C5      1       .0594(5)
                        -.0328(5)
                                1.1405(4)
                                        .099(1)
C6      1       .1071(7)
                        -0.1587(5)
                                1.1229(5)
                                        .113(2)
N1'     1       .1176(4)
                        .4748(3)
                                .8027(4)
                                        .099(1)
C2'     1       .1657(4)
                        .4864(4)
                                .9294(5)
                                        .090(1)
C3'     1       .1660(4)
                        .3925(4)
                                1.0259(4)
                                        .075(1)
C4'     1       .1066(4)
                        .2764(3)
                                .9892(4)
                                        .063(1)
C5'     1       .0513(4)
                        .2577(3)
                                .8594(4)
                                        .068(1)
C6'     1       .0614(4)
                        .3601(4)
                                .7698(4)
                                        .080(1)
H2      1       .36     -0.1269 .9049   .13
H3      1       .2935   .0856   .9244   .098
H5      1       -0.02   -0.0123 1.2001  .119
H6      1       .0584   -0.2224 1.1737  .135
H2'     1       .203    .5662   .956    .109
H3'     1       .2053   .4065   1.1142  .09
H5'     1       .0089   .1799   .8324   .081
H6'     1       .0263   .3485   .6797   .096