#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102367.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_2102367
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         'C22 H14 N4 O6 S2 Cu'
_chemical_formula_sum            'C22 H14 Cu N4 O6 S2'
_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                 106.91
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8300
_cell_length_b                   11.9160
_cell_length_c                   14.9450
_cell_volume                     2356.421
_cod_data_source_file            bk0142.cif
_cod_data_source_block           LAGQEP
_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               2102367
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.00000 0.39740 0.25000
N1 N -0.08900 0.50950 0.28500
C1 C -0.05850 0.58400 0.35550
C2 C -0.12600 0.66200 0.37300
C3 C -0.22650 0.66200 0.31700
C4 C -0.25600 0.58450 0.24600
C5 C -0.18500 0.51050 0.23200
C6 C 0.04350 0.58100 0.41450
C7 C 0.12500 0.58300 0.46550
S1 S 0.31800 0.49290 0.51950
C8 C 0.22600 0.58550 0.52900
C9 C 0.26300 0.66100 0.60050
C10 C 0.36700 0.64150 0.64600
C11 C 0.40550 0.55450 0.61050
N3 N 0.00600 0.25105 0.38150
O1 O -0.06350 0.27750 0.30650
O2 O 0.08750 0.30430 0.39800
O3 O -0.00800 0.17800 0.43250
