#------------------------------------------------------------------------------
#$Date: 2017-08-05 06:31:18 +0200 (Sat 05 de Aug de 2017) $
#$Revision: 199552 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/23/2102355.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_2102355
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         'C14 H11 N3'
_chemical_formula_sum            'C14 H11 N3'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 105.54
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.9820
_cell_length_b                   5.6806
_cell_length_c                   7.4390
_cell_volume                     1098.523
_cod_data_source_file            bk0142.cif
_cod_data_source_block           HUNCEY
_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      C2/c
_cod_database_code               2102355
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.13139 0.03610 0.07840
C2 C -0.18208 0.08670 -0.01670
C3 C -0.19410 0.29575 -0.11335
C4 C -0.15560 0.45620 -0.11550
C5 C -0.10498 0.40835 -0.02030
C6 C -0.09288 0.19735 0.07565
Cn7 C -0.04024 0.14230 0.17465
N1 N -0.02439 -0.08450 0.20450
C8 C 0.00000 0.28820 0.25000
