#------------------------------------------------------------------------------
#$Date: 2013-11-11 11:06:10 +0100 (Mon, 11 Nov 2013) $
#$Revision: 89802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100083.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_2100083
loop_
_publ_author_name
'Richard E. Marsh'
_publ_section_title
;
 Space group <i>P</i>1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_volume                  61
_journal_year                    2005
_space_group_crystal_system      triclinic
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYM
_cell_angle_alpha                69.93
_cell_angle_beta                 106.98
_cell_angle_gamma                113.32
_cell_length_a                   8.2640
_cell_length_b                   7.5700
_cell_length_c                   9.0180
_cell_volume                     478.561
_[local]_cod_data_source_file    bk0148.cif
_[local]_cod_data_source_block   TCNICO
_[local]_cod_cif_authors_sg_H-M  P-1
_[local]_cod_chemical_formula_sum_orig 'not given'
_cod_database_code               2100083
_chemical_formula_moiety         'C14 H16 N6 O4 S2 Co'
_cell_formula_units_Z            1
_chemical_formula_sum            'C14 H16 Co N6 O4 S2'
_cod_depositor_comments
;
  Added moiety chemical formula and Z value from Marsh (2005) 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
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
Co1 0.00000 0.00000 0.50000 Co
S1 0.39265 0.60875 0.64350 S
O1 -0.22150 0.08100 0.35100 O
O3 0.30250 -0.16500 -0.02950 O
N1 0.12600 0.28750 0.53550 N
N3 0.11750 0.08000 0.28850 N
N5 0.38250 -0.26950 0.23700 N
C1 0.23700 0.42100 0.57865 C
C3 0.13050 0.25550 0.17600 C
C4 0.19750 0.30800 0.04050 C
C5 0.25800 0.17450 0.01450 C
C6 0.25050 -0.00550 0.13050 C
C7 0.17850 -0.04750 0.26250 C
C8 0.31550 -0.15150 0.10650 C