#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000143.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_2000143
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2588
_journal_page_last  2591
loop_
_publ_author_name
 'Peters, D.A.'
 'Beddoes, R.L.'
 'Allway, P.A.'
 'Joule, J.A.'
_chemical_formula_sum  'C12 H10 N6 O5'
_chemical_formula_weight  318.25
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  7.1026(9)
_cell_length_b  9.404(2)
_cell_length_c  21.372(2)
_cell_angle_alpha  90
_cell_angle_beta  108.246(9)
_cell_angle_gamma  90
_cell_volume  1355.8(7)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.559
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  656
_exptl_absorpt_coefficient_mu  1.026
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.54178
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C1 .1160(10)   .2390(10)  .4739(4)
 N2 .2030(10)   .3309(8) .5187(3)
 N3 .2370(10)   .4620(7) .4980(3)
 C4 .3290(10)   .5590(10)  .5440(4)
 C5 .3720(10)   .7000(10)  .5307(4)
 C6 .4600(10)   .7960(10)  .5800(5)
 C7 .5100(10)   .7530(10)  .6429(4)
 C8 .4720(10)   .6160(10)  .6600(4)
 C9 .3830(10)   .5220(10)  .6121(4)
 O10 -.0780(10)  .0141(6) .3974(3)
 N11 -.1290(10)  .1393(8) .3000(3)
 C12 -.0590(10)  .1310(10)    .3647(4)
 C13 .0380(10) .2490(10)   .4020(4)
 N14 .0630(10) .3706(7) .3743(3)
 C15 -.0110(10)  .3740(10)    .3081(4)
 C16 -.105(2) .2630(10)    .2725(4)
 N17 .3220(10) .7520(10)   .4629(4)
 O18 .2520(10) .6690(7) .4170(3)
 O19 .3560(10) .8747(8) .4542(3)
 N20 .6020(10) .8559(8) .6957(4)
 O21 .6450(10) .9727(8) .6794(4)
 O22 .6340(10) .8207(7) .7529(3)
 C23 -.165(2) -.1080(10)  .3578(5)
 H1 .1011 .1477 .4910
 H3 .1968 .4852 .4524
 H6 .4863 .8903 .5694
 H8 .5059 .5892 .7050
 H9 .3562 .4284 .6240
 H15 .0020 .4589 .2857
 H16 -.1568 .2715 .2259
 H231 -.2945 -.0856 .3304
 H232 -.0851 -.1341 .3312
 H233 -.1703 -.1854 .3858