#------------------------------------------------------------------------------
#$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100326.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_2100326
_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'
_[local]_cod_chemical_formula_sum_orig 'C6 N2 O2 H10'
_symmetry_cell_setting  monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 -x,1/2+y,1/2-z
  3 -x,-y,-z
  4 x,1/2-y,1/2+z
_cell_length_a  9.0537
_cell_length_b  5.7936
_cell_length_c  13.8981
_cell_angle_alpha  90
_cell_angle_beta  106.662
_cell_angle_gamma  90
_cell_volume  698.394
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
  C1 0.945666 0.109495 0.597609 C
  C2 0.95064 -0.0966052 0.666422 C
  C3 0.798269 -0.0811546 0.692851 C
  C4 0.688614 0.0380803 0.601191 C
  C5 0.743491 0.368347 0.495608 C
  C6 0.632565 0.305449 0.393825 C
  N1 0.793267 0.172741 0.561087 N
  N2 0.662809 0.0986648 0.356598 N
  O1 1.05375 0.200257 0.574994 O
  O2 0.527752 0.434911 0.349377 O
  H1 0.957897 -0.253622 0.624461 H
  H2 1.053 -0.0887243 0.730626 H
  H3 0.812877 0.0281645 0.758748 H
  H4 0.754485 -0.247663 0.708503 H
  H5 0.624009 -0.0856864 0.545406 H
  H6 0.605648 0.151227 0.621243 H
  H7 0.847099 0.445978 0.484253 H
  H8 0.685285 0.496046 0.529604 H
  H9 0.7565 0.00647383 0.392195 H
  H10 0.603765 0.0578755 0.285653 H