#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/83/2008339.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_2008339
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  594
_journal_page_last  596
_publ_section_title
;
N-Propylimidazolidinetrione
and N'-methyl-N-phenylethylimidazolidinetrione
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Yoshihara, Ryouko'
  'Hosomi, Hiroyuki'
  'Aoyama, Hiromu'
  'Ohba, Shigeru'
_chemical_name_common
;
N-propylimidazolidinetrion
;
_chemical_formula_moiety  'C6 H8 N2 O3'
_chemical_formula_sum  'C6 H8 N2 O3'
_chemical_formula_weight  156.14
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  11.503(4)
_cell_length_b  4.975(2)
_cell_length_c  13.304(3)
_cell_angle_alpha  90
_cell_angle_beta  99.86(2)
_cell_angle_gamma  90
_cell_volume  750.2(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.382
_diffrn_ambient_temperature  296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_type_symbol
  O1 -0.03304(10) 0.5487(2) 0.62965(8) 0.0413(3) Uani 1.00 O
  O2 0.20250(10)
  -0.1512(3) 0.57090(10) 0.0501(3) Uani 1.00 O
  O3 0.16610(10)
  -0.1680(2) 0.78845(9) 0.0454(3) Uani 1.00 O
  N4 0.08440(10)
  0.2257(2) 0.57249(9) 0.0361(3) Uani 1.00 N
  N5 0.05520(10)
  0.2087(2) 0.73418(9) 0.0345(3) Uani 1.00 N
  C6 0.02870(10)
  0.3510(3) 0.64330(10)
  0.0324(3) Uani 1.00 C
  C7 0.14730(10)
  0.0048(3) 0.61290(10)
  0.0346(3) Uani 1.00 C
  C8 0.12820(10)
  -0.0045(3) 0.72430(10)
  0.0349(3) Uani 1.00 C
  C9 0.0091(2) 0.2780(4) 0.82640(10)
  0.0427(4) Uani 1.00 C
  C10 -0.1080(2) 0.1439(7) 0.8291(2) 0.0768(8) Uani 1.00 C
  C11 -0.1575(3) 0.2180(10) 0.9231(3) 0.1070(10)
  Uani 1.00 C
  H4 0.074(2) 0.284(4) 0.506(2) 0.063(6) Uiso 1.00 H
  H9A 0.068(2) 0.218(4) 0.880(2) 0.059(6) Uiso 1.00 H
  H9B 0.009(2) 0.462(5) 0.833(2) 0.056(6) Uiso 1.00 H
  H10A -0.162(3) 0.176(8) 0.767(3) 0.130(10)
  Uiso 1.00 H
  H10B -0.115(3) -0.036(9) 0.825(3) 0.130(10)
  Uiso 1.00 H
  H11A -0.101(5) 0.186(9) 1.001(4) 0.180(10)
  Uiso 1.00 H
  H11B -0.230(4) 0.071(9) 0.925(3) 0.150(10)
  Uiso 1.00 H
  H11C -0.181(5) 0.440(10)
  0.901(5) 0.23(2) Uiso 1.00 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1 0.0432(6) 0.0397(6) 0.0399(5) 0.0110(5) 0.0038(4) 0.0053(4)
  O2 0.0497(7) 0.0430(6) 0.0590(7) 0.0092(5) 0.0131(6) -0.0057(5)
  O3 0.0460(6) 0.0375(6) 0.0491(6) 0.0036(5) -0.0019(5) 0.0136(5)
  N4 0.0397(6) 0.0357(6) 0.0320(6) 0.0049(5) 0.0033(4) 0.0030(5)
  N5 0.0357(6) 0.0348(6) 0.0326(5) 0.0035(5) 0.0052(4) 0.0057(4)
  C6 0.0298(6) 0.0322(6) 0.0338(6) 0.0000(5) 0.0014(5) 0.0025(5)
  C7 0.0318(6) 0.0303(6) 0.0403(7) -0.0013(5) 0.0019(5) -0.0004(5)
  C8 0.0321(6) 0.0300(6) 0.0402(7) -0.0020(5) -0.0006(5) 0.0034(5)
  C9 0.0455(8) 0.0477(9) 0.0364(7) 0.0012(7) 0.0107(6) 0.0039(6)
  C10 0.0530(10)
  0.103(2) 0.082(2) -0.0160(10)
  0.0310(10)
  -0.013(2)
  C11 0.079(2) 0.164(3) 0.092(2) -0.009(2) 0.052(2) -0.009(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C6 1_555 1_555 1.208(2) yes
  O2 C7 1_555 1_555 1.200(2) yes
  O3 C8 1_555 1_555 1.205(2) yes
  N4 C6 1_555 1_555 1.376(2) yes
  N4 C7 1_555 1_555 1.374(2) yes
  N4 H4 1_555 1_555 0.92(2) no
  N5 C6 1_555 1_555 1.390(2) yes
  N5 C8 1_555 1_555 1.372(2) yes
  N5 C9 1_555 1_555 1.459(2) yes
  C7 C8 1_555 1_555 1.536(2) yes
  C9 C10 1_555 1_555 1.509(3) yes
  C9 H9A 1_555 1_555 0.95(2) no
  C9 H9B 1_555 1_555 0.92(2) no
  C10 C11 1_555 1_555 1.505(4) yes
  C10 H10A 1_555 1_555 0.96(4) no
  C10 H10B 1_555 1_555 0.90(4) no
  C11 H11A 1_555 1_555 1.14(5) no
  C11 H11B 1_555 1_555 1.11(4) no
  C11 H11C 1_555 1_555 1.17(6) no
_cod_database_code 2008339