#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/02/2000263.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000263
loop_
_publ_author_name
'Huang, N.-T.'
'Pennington, W. T.'
'Petersen, J. D.'
_publ_section_title
;
 Structure of 2,3-bis(2-pyridyl)pyrazine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2011
_journal_page_last               2012
_journal_paper_doi               10.1107/S010827019100272X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C14 H10 N4'
_chemical_formula_weight         234.26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.439(3)
_cell_length_b                   9.448(2)
_cell_length_c                   7.478(2)
_cell_volume                     1161.5(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_F_000             488
_cod_data_source_file            st0509.cif
_cod_data_source_block           st0509a
_cod_original_cell_volume        1161.5(3)
_cod_database_code               2000263
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .58270(10) .5249(2) .2141(3) .0560(10)
N(2) .55800(10) .1718(2) .0985(3) .0500(10)
C(1) .54050(10) .6439(3) .2332(4) .0600(10)
C(2) .5412(2) .4024(3) .2303(3) .0430(10)
C(3) .59080(10) .2734(3) .1989(3) .0430(10)
C(4) .6694(2) .2657(3) .2654(5) .0570(10)
C(5) .7157(2) .1482(4) .2249(5) .0690(10)
C(6) .6824(2) .0443(4) .1221(5) .0690(10)
C(7) .6045(2) .0589(3) .0619(4) .0630(10)
H(1) .5625(18) .737(3) .225(4) .068(8)
H(2) .692(2) .343(4) .340(5) .077(10)
H(3) .767(2) .145(3) .267(4) .073(10)
H(4) .717(2) -.033(4) .087(5) .082(10)
H(5) .569(2) -.020(5) -.013(6) .107(13)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 719680
