#------------------------------------------------------------------------------
#$Date: 2013-11-11 11:06:10 +0100 (Mon, 11 Nov 2013) $
#$Revision: 89802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100093.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_2100093
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                104.20
_cell_angle_beta                 109.30
_cell_angle_gamma                89.90
_cell_length_a                   7.5040
_cell_length_b                   8.9590
_cell_length_c                   9.5860
_cell_volume                     587.428
_[local]_cod_data_source_file    bk0148.cif
_[local]_cod_data_source_block   WOKMUE
_[local]_cod_cif_authors_sg_H-M  P-1
_[local]_cod_chemical_formula_sum_orig 'not given'
_cod_database_code               2100093
_chemical_formula_moiety         'C10 H10 N3 I, H2 O'
_cell_formula_units_Z            2
_chemical_formula_sum            'C10 H12 I N3 O'
_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
I1 0.66960 0.35145 0.34830 I
O1 0.87790 0.67110 0.67950 O
N1 0.21455 0.11395 0.09895 N
N2 0.20395 0.03845 -0.15545 N
N3 0.30115 -0.13925 0.03310 N
C1 0.18615 0.14790 -0.04020 C
C2 0.14065 0.29555 -0.05280 C
C3 0.10705 0.32710 -0.19315 C
C4 0.12660 0.21440 -0.31265 C
C5 0.17650 0.07185 -0.29055 C
C6 0.27235 -0.01955 0.13725 C
C7 0.29970 -0.03155 0.28505 C
C8 0.35695 -0.16745 0.32175 C
C9 0.38950 -0.28680 0.21460 C
C10 0.35910 -0.27155 0.06915 C