#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/02/2000239.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_2000239
loop_
_publ_author_name
'Honey, G. E.'
'Steel, P. J.'
_publ_section_title
;
 Structures of two modifications of 2,2':4',4'':2'',2'''-quaterpyridine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2247
_journal_page_last               2249
_journal_paper_doi               10.1107/S0108270191005085
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C20 H14 N4'
_chemical_formula_weight         310.4
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.21(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.224(5)
_cell_length_b                   11.530(6)
_cell_length_c                   8.978(6)
_cell_volume                     747.6(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_F_000             324
_cod_data_source_file            ab0207.cif
_cod_data_source_block           ab0207b
_cod_original_cell_volume        747.7
_cod_database_code               2000239
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .4834(4) .7399(3) .4967(4) .0260(10)
C(2) .5174(6) .8233(4) .3951(4) .0220(10)
C(3) .6758(5) .8253(4) .3114(4) .026(2)
C(4) .8046(6) .7383(4) .3334(5) .031(2)
C(5) .7749(6) .6535(4) .4382(5) .031(2)
C(6) .6123(6) .6581(4) .5162(5) .032(2)
N(1') .3993(4) .9946(3) .2721(3) .0240(10)
C(2') .3716(5) .9135(4) .3768(4) .0220(10)
C(3') .2158(5) .9129(4) .4674(4) .0220(10)
C(4') .0820(5) .9987(4) .4511(4) .0220(10)
C(5') .1107(5) 1.0817(4) .3414(4) .0250(10)
C(6') .2687(5) 1.0759(4) .2569(5) .027(2)
H(3) .6957 .8857 .2399 ?
H(4) .9149 .7369 .2756 ?
H(5) .8642 .5933 .4564 ?
H(6) .5906 .5987 .5887 ?
H(3') .2017 .8532 .5408 ?
H(5') .0218 1.1424 .3245 ?
H(6') .2854 1.1345 .1823 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 15465413
