#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101069.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_1101069
loop_
_publ_author_name
Y.Kato
Y.Haimoto
K.Sakurai
_journal_name_full               'Bull.Chem.Soc.Jpn. '
_journal_page_first              233
_journal_paper_doi               10.1246/bcsj.52.233
_journal_volume                  52
_journal_year                    1979
_chemical_formula_moiety
;
C4 H9 N3 O2,H2 O1
;
_chemical_formula_sum            'C4 H11 N3 O3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.9(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.510(6)
_cell_length_b                   5.048(1)
_cell_length_c                   12.191(1)
_cell_volume                     728.360
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101069
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.28940 0.47020 0.30830
N2 N 0.11840 0.36780 0.32770
N3 N 0.22550 0.71470 0.43510
C1 C 0.21130 0.52170 0.35820
C2 C 0.33080 0.86740 0.47190
C3 C 0.15070 0.74290 0.50490
C4 C 0.17050 0.54080 0.60120
O1 O 0.25680 0.39500 0.62500
O2 O 0.09810 0.52890 0.65200
O3 O 0.48480 0.35770 0.68910
H1 H 0.36200 0.55000 0.32200
H2 H 0.27800 0.34000 0.24300
H3 H 0.11100 0.22600 0.27000
H4 H 0.05100 0.42200 0.34500
H5 H 0.35400 0.93500 0.40400
H6 H 0.39500 0.72300 0.51100
H7 H 0.32500 1.01000 0.52600
H8 H 0.06900 0.71700 0.45000
H9 H 0.15600 0.92000 0.53500
H10 H 0.40200 0.39500 0.67400
H11 H 0.49600 0.55500 0.72900
