#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102365.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_2102365
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         'C16 H15 O4 S2 Cs'
_chemical_formula_sum            'C16 H15 Cs O4 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                 91.19
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.8800
_cell_length_b                   7.2010
_cell_length_c                   6.9070
_cell_volume                     1784.190
_cod_data_source_file            bk0142.cif
_cod_data_source_block           KEGGIM
_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               2102365
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs Cs 0.00000 0.24360 0.25000
C1 C -0.14415 0.26500 0.36570
C2 C -0.15600 0.35295 0.19560
C3 C -0.19300 0.34070 0.13395
C4 C -0.21830 0.23975 0.23970
C5 C -0.20640 0.15005 0.40575
C6 C -0.16915 0.16170 0.46910
S1 S -0.09690 0.30185 0.43460
C7 C -0.09295 0.18755 0.66540
C8 C -0.05405 0.20780 0.75710
O1 O -0.03135 0.31995 0.67420
O2 O -0.04660 0.11670 0.90070
H2 H -0.19900 0.41800 0.03650
H4 H -0.22250 0.06250 0.48850
H5 H -0.16200 0.10950 0.57000
H6 H -0.09600 0.04800 0.67800
H7 H -0.10650 0.25350 0.77750
