#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102368.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_2102368
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         '3(C H4 N2 O), Li2, S O4'
_chemical_formula_sum            'C3 H12 Li2 N6 O7 S'
_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                 112.30
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3260
_cell_length_b                   9.2600
_cell_length_c                   7.9590
_cell_volume                     1181.430
_cod_data_source_file            bk0142.cif
_cod_data_source_block           LISUUR
_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               2102368
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.00000 0.58560 0.25000
O11 O 0.01235 0.67980 0.40660
O21 O -0.07470 0.49360 0.21335
O1 O -0.17705 0.22050 0.25290
O3 O 0.00000 0.17860 0.25000
N11 N -0.24415 0.09090 0.40365
N12 N -0.32055 0.19460 0.12130
N31 N 0.06335 -0.02910 0.22750
C1 C -0.24460 0.17030 0.25850
C3 C 0.00000 0.04590 0.25000
Li1 Li 0.06840 0.31105 0.16035
