#------------------------------------------------------------------------------
#$Date: 2008-11-24 10:28:37 +0000 (Mon, 24 Nov 2008) $
#$Revision: 490 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000574.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_2000574
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1900
_journal_page_last  1902
_chemical_name_systematic  ?
_chemical_name_common  ?
_chemical_formula_moyety 'H3 O +, C3 H3 N4 O4 -, C3 H4 N4 O3, H2 O'
_chemical_formula_sum  'C6 H12 N8 O9'
_chemical_formula_structural  ?
_chemical_formula_weight  324.22
_chemical_melting_point  ?
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  -P_1
loop_
_symmetry_equiv_pos_as_xyz
 +x,+y,+z
 -x,-y,-z
_cell_length_a  6.511(4)
_cell_length_b  7.180(5)
_cell_length_c  14.010(10)
_cell_angle_alpha  80.57(7)
_cell_angle_beta  78.93(6)
_cell_angle_gamma  81.55(5)
_cell_volume  629.0(10)
_cell_formula_units_Z  2
_cell_measurement_reflns_used  25
_cell_measurement_theta_min  3.74
_cell_measurement_theta_max  17.55
_cell_measurement_temperature  295
_exptl_crystal_description  'Needle (cut)'
_exptl_crystal_colour  Colourless
_exptl_crystal_size_max  0.33
_exptl_crystal_size_mid  0.23
_exptl_crystal_size_min  0.07
_exptl_crystal_density_diffrn  1.710
_exptl_crystal_density_meas  1.69(2)
_exptl_crystal_density_method
        'flotation in a mixture of CCl~4~ and CH~2~BrCl'
_exptl_crystal_F_000  ?
_exptl_absorpt_coefficient_mu  0.147
_exptl_absorpt_correction_type  none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_diffrn_ambient_temperature  295
_diffrn_radiation_type  'Mo K\a'
_diffrn_radiation_wavelength  .71069
_diffrn_radiation_source  xray_tube
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device  'Enraf-Nonius CAD-4F'
_diffrn_measurement_method  \w/2\q
_diffrn_reflns_number  2445
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI  .222193
_diffrn_reflns_theta_min  2.8964
_diffrn_reflns_theta_max  26
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  8
_diffrn_reflns_limit_k_min  -8
_diffrn_reflns_limit_k_max  8
_diffrn_reflns_limit_l_min  -16
_diffrn_reflns_limit_l_max  17
_diffrn_reflns_reduction_process  ?
loop_
_diffrn_standards_number
_diffrn_standards_interval_count
_diffrn_standards_interval_time
_diffrn_standards_decay_%
 '1 (intensity)' ? 180 4.3
 '3 (orientation)' 100 ? 0
_reflns_number_total  2445
_reflns_number_observed  1195
_reflns_observed_criterion  I>2.5\s(I)
_refine_ls_structure_factor_coef  F
_refine_ls_matrix_type  full
_refine_ls_R_factor_all  .197362
_refine_ls_R_factor_obs  .082
_refine_ls_wR_factor_all  .0726
_refine_ls_wR_factor_obs  .0696
_refine_ls_goodness_of_fit_all  2.817
_refine_ls_goodness_of_fit_obs  3.0
_refine_ls_number_reflns  2086
_refine_ls_number_parameters  214
_refine_ls_number_restraints  0
_refine_ls_number_constraints  0
_refine_ls_hydrogen_treatment  'refxyz'
_refine_ls_weighting_scheme  sigma
_refine_ls_shift/esd_max  .18
_refine_ls_shift/esd_mean  .016268
_refine_diff_density_max  0.6
_refine_diff_density_min  -0.5
_refine_ls_abs_structure_Flack  0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 ? ? ? Int_Tab_IV_B
##;
##   xtal3.0 ADDREF, SORTRF (Hall & Stewart, 1990) and
##   Norrestam & Nielson (1982)
##;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
 O1 .4313(8) .4197(6) .4031(3) .036(4) Uij ? ? O
 O2 .6718(8) .7273(6) .1461(4) .043(5) Uij ? ? O
 O3 .7342(9) .4724(6) .0753(3) .045(5) Uij ? ? O
 O4 .0683(9) .6443(7) .5591(4) .048(5) Uij ? ? O
 O15 .9282(8) .9296(6) -.3253(3) .038(4) Uij ? ? O
 O41 .7478(9) .9089(7) .4645(4) .043(5) Uij ? ? O
 O141 .9440(9) 1.3127(7) -.2909(4) .055(5) Uij ? ? O
 O142 .8259(9) 1.3751(7) -.1409(4) .051(5) Uij ? ? O
 N1 .5020(10)
      .7107(7) .3326(4) .033(5) Uij ? ? N
 N2 .6730(10)
      .5501(8) .1529(4) .030(5) Uij ? ? N
 N3 .6060(10)
      .0896(8) .2398(4) .041(6) Uij ? ? N
 N4 .3988(9) .7958(7) .4165(4) .030(5) Uij ? ? N
 N11 .8610(10)
    .7620(7) -.1679(4) .033(5) Uij ? ? N
 N12 .8000(10)
    .8042(8) -.0718(4) .031(5) Uij ? ? N
 N13 .7430(10)
    1.0810(10)
       .0062(4) .043(6) Uij ? ? N
 N14 .8736(9) 1.2625(8) -.2005(5) .035(5) Uij ? ? N
 C1 .5050(10)
      .5236(9) .3305(5) .023(5) Uij ? ? C
 C2 .5970(10)
      .4493(9) .2399(5) .025(6) Uij ? ? C
 C3 .6030(10)
      .2510(10)
        .2393(5) .030(6) Uij ? ? C
 C13 .7960(10)
    .9907(9) -.0722(5) .029(6) Uij ? ? C
 C14 .8560(10)
    1.0708(9) -.1717(5) .024(5) Uij ? ? C
 C15 .8900(10)
    .9257(9) -.2328(5) .030(6) Uij ? ? C
 H1 .56140 .79770 .27560 .04000 Uiso ? ? H
 H11 .85910 .63220 -.18000 .04000 Uiso ? ? H
 H12 .780(10)
      .725(8)  .000(4) .04000 Uiso ? ? H
 H42 .38500 .67000 .46000 .04000 Uiso ? ? H
 H43 .130(10)
      .511(8) .577(4) .04000 Uiso ? ? H
 H44 .98020 .26550 .39030 .04000 Uiso ? ? H
 H131 .740(10)
    1.011(9) .058(5) .04000 Uiso ? ? H
 H411 .200(10)
    .195(8) .505(5) .04000 Uiso ? ? H
 H412 .160(10)
    .073(8) .596(4) .04000 Uiso ? ? H
 H413 .68000 .03500 .52200 .04000 Uiso ? ? H