#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1101067.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_1101067
_journal_name_full 'Acta Crystallogr. '
_journal_volume 7
_journal_year 1954
_journal_page_first 443
loop_
_publ_author_name
"H.Mendel"
"D.C.Hodgkin"
_chemical_formula_sum 'C4 H11 N3 O3'
_chemical_formula_moiety
;
C4 H9 N3 O2,H2 O1
;
_cell_volume  720.031
_exptl_crystal_density_diffrn 1.37
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
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 12.50(5)
_cell_length_b 5.01(2)
_cell_length_c 12.16(4)
_cell_angle_alpha 90
_cell_angle_beta 109.0
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.28900 0.47200 0.30600
N2 N 0.11900 0.37000 0.32900
N3 N 0.22400 0.71500 0.43400
C1 C 0.21100 0.52000 0.35800
C2 C 0.33100 0.87400 0.47200
C3 C 0.14800 0.74400 0.50200
C4 C 0.17000 0.54200 0.60000
O1 O 0.25600 0.39700 0.62500
O2 O 0.09800 0.52900 0.65100
O3 O 0.48400 0.35600 -0.31100