#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/03/2000328.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_2000328
loop_
_publ_author_name
'Wo\'zniak, K.'
'Kariuki, B.'
'Jones, W.'
_publ_section_title
;
 Structure of phenazine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1113
_journal_page_last               1114
_journal_paper_doi               10.1107/S0108270190011842
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C12 H8 N2'
_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_H-M   'P 1 21/n 1'
_audit_creation_method           'IUCr CIFGEN early version'
_cell_angle_alpha                90
_cell_angle_beta                 102.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0830(10)
_cell_length_b                   5.0720(10)
_cell_length_c                   12.794(8)
_cell_volume                     449.0(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             188
_cod_data_source_file            ab0166.cif
_cod_data_source_block           ab0166a
_cod_original_cell_volume        449.01(3)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        C12H8N2
_cod_database_code               2000328
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
N1 .80350(10) .05500(10) .95230(10) .0461(3)
C2 .94910(10) .1851(2) .92330(10) .0423(2)
C3 .85230(10) -.1293(2) 1.02840(10) .0415(2)
C4 .70500(10) -.2758(2) 1.06290(10) .0522(3)
C5 .90770(10) .3834(2) .84290(10) .0551(3)
C6 .75190(10) -.4624(2) 1.13950(10) .0572(4)
C7 1.0525(2) .5155(2) .81240(10) .0590(4)
H4 .573(2) -.238(2) 1.0260(10) ?
H6 .656(2) -.565(2) 1.1610(10) ?
H7 1.025(2) .649(3) .7590(10) ?
H5 .773(2) .419(2) .8130(10) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 4757
