#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000142.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_2000142
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2569
_journal_page_last  2572
loop_
_publ_author_name
 'Fawcett, S.M.'
 'Sawyer, L.'
 'Blake, A.J.'
_chemical_formula_moiety  'C3 H7 N2,0.5(C4 H2 O4)'
_chemical_formula_sum  'C5 H8 N2 O2'
_chemical_formula_weight  128.12
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_cell_length_a  5.163(2)
_cell_length_b  23.472(13)
_cell_length_c  5.458(3)
_cell_angle_alpha  90
_cell_angle_beta  97.08(4)
_cell_angle_gamma  90
_cell_volume  656.4
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.296
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  272
_exptl_absorpt_coefficient_mu  0.819
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54179
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 N1 .0267(9) .78228(15) .5142(8) .099(3)
 C1 .0040(8) .73423(18) .4997(8) .069(3)
 C2 -.0297(8) .67255(16) .4806(9) .065(3)
 C3 .2254(7) .64112(15) .5117(7) .050(2)
 N3 .1755(5) .57952(11) .4687(5) .0410(16)
 O41 .0465(4) .42362(9) .0163(4) .0470(14)
 O42 .2958(4) .45391(9) .3495(4) .0463(14)
 C4 .2400(6) .45094(12) .1168(5) .0356(18)
 C5 .4078(6) .48187(13) -.0421(5) .00356(17)
 H21 -.149(8) .6574(19) .617(7) .116(18)
 H22 -.138(7) .6610(18) .308(5) .098(15)
 H31 .324(7) .6478(17) .692(4) .090(14)
 H32 .355(6) .6540(15) .382(6) .073(12)
 H301 .045(7) .5669(18) .594(7) .099(15)
 H302 .351(5) .5575(14) .530(7) .075(12)
 H303 .126(13) .567(3) .282(5) .20(3)
 H5 .382(7) .4737(14) -.232(4) .068(11)