#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100179.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2100179
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  558
_journal_page_last  568
_chemical_formula_sum  'C6 H10 N2 O2'
_symmetry_cell_setting  monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 1/2-x,1/2+y,1/2-z
  3 -x,-y,-z
  4 1/2+x,1/2-y,1/2+z
_cell_length_a  6.4497
_cell_length_b  6.3318
_cell_length_c  17.2165
_cell_angle_alpha  90
_cell_angle_beta  92.0581
_cell_angle_gamma  90
_cell_volume  702.638
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
  C1 -0.00103124 0.570746 0.831036 C
  C2 -0.119166 0.396453 0.871068 C
  C3 0.0457434 0.228638 0.889408 C
  C4 0.246342 0.357577 0.899122 C
  C5 0.357439 0.692314 0.830575 C
  C6 0.427174 0.808357 0.904923 C
  N1 0.206902 0.532443 0.84577 N
  N2 0.611964 0.911161 0.900212 N
  O1 -0.072466 0.720237 0.793357 O
  O2 0.322489 0.811357 0.963106 O
  H1 -0.179912 0.463832 0.92404 H
  H2 -0.249923 0.342587 0.83463 H
  H3 0.0577228 0.121301 0.840257 H
  H4 0.0152454 0.135458 0.940872 H
  H5 0.27114 0.415477 0.958533 H
  H6 0.383362 0.269284 0.882637 H
  H7 0.282083 0.805105 0.79072 H
  H8 0.491108 0.624132 0.802252 H
  H9 0.663263 0.996595 0.946236 H
  H10 0.700093 0.90091 0.853503 H
_cod_database_code 2100179