#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010324.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_2010324
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2056
_journal_page_last  2058
_publ_section_title
;
1,6-Dimethyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,6H)-dione Monohydrate
;
loop_
_publ_author_name
  'Dekaprilevich, Marina O.'
  'Suvorova, Lyudmila I.'
  'Khmelnitskii, Lenor I.'
  'Struchkov, Yuri T.'
_chemical_formula_moiety  'C6 H10 N4 O2,H2 O'
_chemical_formula_sum  'C6 H12 N4 O3'
_chemical_formula_weight  188.20
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  5.5080(10)
_cell_length_b  10.828(2)
_cell_length_c  14.363(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  856.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.459
_diffrn_ambient_temperature  153(2)
_refine_ls_R_factor_obs  0.0563
_refine_ls_wR_factor_obs  0.1503
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C(1) 0.1737(4) 0.7740(3) 0.22501(14) 0.0260(4) Uani d . 1 . C
  N(2) 0.3005(4) 0.6605(2) 0.2426(2) 0.0324(5) Uani d . 1 . N
  C(3) 0.2055(4) 0.5950(2) 0.3148(2) 0.0245(5) Uani d . 1 . C
  N(4) 0.0195(4) 0.6612(2) 0.35282(15) 0.0286(4) Uani d . 1 . N
  C(5) -0.0284(3) 0.7733(3) 0.30110(14) 0.0242(4) Uani d . 1 . C
  N(6) 0.0160(4) 0.8859(2) 0.3521(2) 0.0293(5) Uani d . 1 . N
  C(7) 0.2074(4) 0.9502(2) 0.3173(2) 0.0256(5) Uani d . 1 . C
  N(8) 0.3093(4) 0.8848(2) 0.24709(15) 0.0305(5) Uani d . 1 . N
  C(9) -0.1483(5) 0.6094(3) 0.4193(2) 0.0311(6) Uani d . 1 . C
  C(10) -0.1487(5) 0.9343(3) 0.4213(2) 0.0319(6) Uani d . 1 . C
  O(11) 0.2733(3) 0.4921(2) 0.34124(13) 0.0316(4) Uani d . 1 . O
  O(12) 0.2778(3) 1.0523(2) 0.34529(14) 0.0334(4) Uani d . 1 . O
  O(1W) 0.2632(8) 0.7981(3) 0.0018(2) 0.097(2) Uani d . 1 . O
  H(1W) 0.1648(8) 0.7183(3) -0.0299(2) 0.050 Uiso d R 1 . H
  H(2W) 0.2488(8) 0.8507(3) -0.0510(2) 0.050 Uiso d R 1 . H
  H(1) 0.115(6)  0.771(3)  0.162(2)  0.034(8) Uiso d . 1 . H
  H(2) 0.393(9)  0.629(3)  0.213(3)  0.049(11) Uiso d . 1 . H
  H(5) -0.183(6)  0.769(3)  0.285(2)  0.028(7) Uiso d . 1 . H
  H(8) 0.439(6)  0.915(3)  0.214(2)  0.023(7) Uiso d . 1 . H
  H(91) -0.146(6)  0.660(3)  0.480(2)  0.026(7) Uiso d . 1 . H
  H(92) -0.086(8)  0.533(3)  0.432(2)  0.040(10) Uiso d . 1 . H
  H(93) -0.339(7)  0.616(3)  0.393(2)  0.037(9) Uiso d . 1 . H
  H(101) -0.106(10)  1.009(4)  0.433(3)  0.060(13) Uiso d . 1 . H
  H(102) -0.152(11)  0.891(4)  0.474(4)  0.087(16) Uiso d . 1 . H
  H(103) -0.305(9)  0.910(4)  0.388(3)  0.067(13) Uiso d . 1 . 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
  C(1) 0.0260(8) 0.0312(10) 0.0208(9) -0.0014(10) 0.0005(7) 0.0004(9)
  N(2) 0.0331(10) 0.0321(12) 0.0319(11) 0.0043(9) 0.0121(10) 0.0008(9)
  C(3) 0.0190(9) 0.0293(12) 0.0254(10) -0.0018(8) -0.0011(8) -0.0013(8)
  N(4) 0.0220(8) 0.0337(11) 0.0300(10) 0.0028(8) 0.0061(8) 0.0068(9)
  C(5) 0.0182(7) 0.0326(10) 0.0216(8) -0.0006(9) -0.0023(6) 0.0007(10)
  N(6) 0.0243(9) 0.0363(11) 0.0273(10) -0.0032(8) 0.0047(8) -0.0053(9)
  C(7) 0.0193(9) 0.0329(13) 0.0245(10) 0.0033(9) -0.0004(8) 0.0019(9)
  N(8) 0.0294(10) 0.0318(12) 0.0304(10) -0.0038(8) 0.0092(9) -0.0027(9)
  C(9) 0.0252(10) 0.0381(14) 0.0301(12) -0.0045(10) 0.0047(10) 0.0041(11)
  C(10) 0.0258(11) 0.040(2) 0.0299(13) 0.0044(10) 0.0061(9) -0.0018(11)
  O(11) 0.0276(8) 0.0307(9) 0.0366(9) -0.0004(7) 0.0032(8) 0.0033(7)
  O(12) 0.0268(8) 0.0309(9) 0.0424(10) -0.0020(7) 0.0041(8) -0.0049(8)
  O(1W) 0.176(5) 0.062(2) 0.052(2) 0.001(2) 0.043(2) 0.0119(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C(1) N(2) . 1.435(4) yes
  C(1) N(8) . 1.449(3) yes
  C(1) C(5) . 1.560(3) yes
  C(1) H(1) . 0.97(3) ?
  N(2) C(3) . 1.362(3) yes
  N(2) H(2) . 0.75(4) ?
  C(3) O(11) . 1.235(3) yes
  C(3) N(4) . 1.364(3) yes
  N(4) C(9) . 1.442(3) yes
  N(4) C(5) . 1.448(3) yes
  C(5) N(6) . 1.443(3) yes
  C(5) H(5) . 0.88(3) ?
  N(6) C(7) . 1.359(3) yes
  N(6) C(10) . 1.445(3) yes
  C(7) O(12) . 1.238(3) yes
  C(7) N(8) . 1.355(3) yes
  N(8) H(8) . 0.92(3) ?
  C(9) H(91) . 1.03(3) ?
  C(9) H(92) . 0.92(4) ?
  C(9) H(93) . 1.12(4) ?
  C(10) H(101) . 0.86(5) ?
  C(10) H(102) . 0.88(6) ?
  C(10) H(103) . 1.02(5) ?
  O(1W) H(1W) . 1.12 ?
  O(1W) H(2W) . 0.95 ?
_cod_database_code 2010324