#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/24/2102431.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_2102431
loop_
_publ_author_name
'Marsh, Richard E.'
_publ_section_title
;
 Space group Cc: an update
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               253
_journal_paper_doi               10.1107/S0108768104003878
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C7 H6 N4'
_chemical_formula_sum            'C7 H6 N4'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_symmetry_space_group_name_H-M   'A m a 2'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8070
_cell_length_b                   15.2320
_cell_length_c                   4.5400
_cell_volume                     678.186
_cod_data_source_file            bk0142.cif
_cod_data_source_block           TOSJOA
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05

  Added moiety chemical formula from Marsh (2004) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      Ama2
_cod_database_code               2102431
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.14105 -0.01785 0.11100
N3 N 0.18465 -0.07950 -0.08110
C1 C 0.25000 0.09120 0.44610
C2 C 0.25000 0.02040 0.22970
C3 C 0.37245 0.12580 0.54795
C4 C 0.37220 0.19345 0.74860
C7 C 0.25000 0.22760 0.84680
H1 H 0.46525 0.10480 0.50800
H2 H 0.46000 0.21095 0.82950
H5 H 0.25000 0.26660 0.96600
H6 H 0.04100 -0.00100 0.14400
