#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102383.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_2102383
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         'C10 H9 N3 O4 S Cu, 2(H2 O)'
_chemical_formula_sum            'C10 H13 Cu N3 O6 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                 99.53
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1695
_cell_length_b                   11.8116
_cell_length_c                   7.0266
_cell_volume                     1323.473
_cod_data_source_file            bk0142.cif
_cod_data_source_block           MOVSAR
_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               2102383
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu Cu 0.50000 0.24700 0.25000
N3 N 0.50000 0.52230 0.25000
N1 N 0.40860 0.36445 0.22115
C2 C 0.42110 0.47745 0.22000
C4 C 0.32730 0.32860 0.18860
C5 C 0.25975 0.39880 0.15785
C7 C 0.27375 0.51510 0.15700
C10 C 0.35385 0.55400 0.18840
O1 O 0.41780 0.12335 0.27735
S S 0.50000 0.16330 0.75000
O2 O 0.43115 0.08990 0.65230
O4 O 0.52975 0.23405 0.60460
H3 H 0.31775 0.24840 0.19270
H4 H 0.20650 0.37195 0.13890
H5 H 0.23155 0.56185 0.13460
H6 H 0.36730 0.62890 0.19220
H9 H 0.50000 0.58120 0.25000
