#------------------------------------------------------------------------------
#$Date: 2014-02-23 04:25:24 +0200 (Sun, 23 Feb 2014) $
#$Revision: 102815 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101195.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_8101195
loop_
_publ_author_name
'Klepp, Kurt O.'
'Schmidt, Harald'
_publ_section_title
;
Crystal structure of 1,5-diacetyl-2,4-dioxohexahydro-1,3,5-triazine, 
C₇H₉N₃O₄
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              149
_journal_page_last               150
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C7 H9 N3 O4'
_chemical_formula_weight         199.17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.892(7)
_cell_length_b                   17.98(1)
_cell_length_c                   4.952(5)
_cell_measurement_temperature    294
_cell_volume                     881(2)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.50
_refine_ls_R_factor_obs          0.066
_refine_ls_wR_factor_obs         0.063
_cod_database_code               8101195
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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
C1 0.5161(7) 0.8349(4) 1.0000 0.054(2) Uani ? 1 4 a
C2a 0.7320(7) 0.8796(4) 1.844(1) 0.046(2) Uani ? 1 4 a
C3a 0.6162(7) 0.9423(4) 1.226(2) 0.056(2) Uani ? 1 4 a
C4a 0.782(1) 0.5000(5) 1.745(2) 0.071(2) Uani ? 1 4 a
C2b 0.6749(6) 0.7458(4) 1.820(2) 0.049(2) Uani ? 1 4 a
C3b 0.5156(7) 0.7061(4) 1.172(1) 0.050(2) Uani ? 1 4 a
C4b 0.5735(8) 0.6312(4) 1.195(2) 0.067(2) Uani ? 1 4 a
N1 0.7310(5) 0.8100(3) 1.720(1) 0.049(1) Uani ? 1 4 a
N2a 0.6266(5) 0.8872(3) 1.026(1) 0.046(1) Uani ? 1 4 a
N2b 0.5718(5) 0.7585(3) 1.004(1) 0.044(1) Uani ? 1 4 a
O1 0.8194(5) 0.9228(3) 1.798(1) 0.066(2) Uani ? 1 4 a
O2 0.7143(5) 0.6853(3) 1.750(1) 0.064(1) Uani ? 1 4 a
O3a 0.5195(6) 0.9387(3) 1.378(1) 0.076(2) Uani ? 1 4 a
O3b 0.9147(5) 0.7750(3) 1.303(1) 0.082(2) Uani ? 1 4 a
H1 0.4326 0.8604 0.9815 0.1013 Uiso calc 1 4 a
H2 0.5301 0.8046 0.8433 0.1013 Uiso calc 1 4 a
H3 0.190(7) 0.192(4) 0.07(2) 0.08(2) Uiso ? 1 4 a
H31 0.6025 0.6127 1.0023 0.1013 Uiso calc 1 4 a
H32 0.5020 0.5944 1.2764 0.1013 Uiso calc 1 4 a
H33 0.6587 0.6333 1.3212 0.1013 Uiso calc 1 4 a
H41 0.1901 0.0205 0.7510 0.1013 Uiso calc 1 4 a
H42 0.2422 0.4773 0.0667 0.1013 Uiso calc 1 4 a
H43 0.2016 0.4633 0.3997 0.1013 Uiso calc 1 4 a
