#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010306.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_2010306
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1988
_journal_page_last  1989
_publ_section_title
;
Glycoluril
;
loop_
_publ_author_name
  'Xu, Shimin'
  'Gantzel, Peter K.'
  'Clark, Leigh B.'
_chemical_name_common  glycoluril
_chemical_formula_sum  'C4 H6 N4 O2'
_chemical_formula_weight  142.12
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z+1/2'
  '-x,y,-z+1/2'
  'x,-y,-z'
  'x+1/2,y+1/2,z'
  '-x+1/2,-y+1/2,z+1/2'
  '-x+1/2,y+1/2,-z+1/2'
  'x+1/2,-y+1/2,-z'
  '-x,-y,-z'
  'x,y,-z-1/2'
  'x,-y,z-1/2'
  '-x,y,z'
  '-x+1/2,-y+1/2,-z'
  'x+1/2,y+1/2,-z-1/2'
  'x+1/2,-y+1/2,z-1/2'
  '-x+1/2,y+1/2,z'
_cell_length_a  7.373(2)
_cell_length_b  7.546(3)
_cell_length_c  10.579(3)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  588.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  299
_exptl_crystal_density_diffrn  1.604
_diffrn_ambient_temperature  299
_refine_ls_R_factor_obs  0.0405
_refine_ls_wR_factor_obs  0.1163
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
  O1 0.0000 0.2245(2) 0.46658(11) 0.0393(4) Uani d S 1 . O
  N2 0.14924(12) 0.3510(2) 0.63534(9) 0.0358(3) Uani d . 1 . N
  H2A 0.26281(12) 0.3271(2) 0.60926(9) 0.046(4) Uiso d R 1 . H
  C3 0.1059(2) 0.4450(2) 0.7500 0.0274(4) Uani d S 1 . C
  H3A 0.1551(2) 0.5628(2) 0.7500 0.031(5) Uiso d SR 1 . H
  C4 0.0000 0.3016(2) 0.57014(15) 0.0285(4) Uani d S 1 . C
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 0.0250(6) 0.0651(8) 0.0277(6) 0.000 0.000 -0.0136(5)
  N2 0.0189(5) 0.0625(7) 0.0260(5) -0.0012(4) 0.0007(3) -0.0096(4)
  C3 0.0227(6) 0.0374(7) 0.0221(6) -0.0028(5) 0.000 0.000
  C4 0.0213(6) 0.0414(8) 0.0226(7) 0.000 0.000 -0.0002(6)
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
  O1 C4 . 1.241(2) yes
  N2 C4 . 1.3512(13) yes
  N2 C3 . 1.4409(13) yes
  C3 N2 10_557 1.4409(13) ?
  C3 C3 3_556 1.561(3) yes
  C4 N2 12 1.3512(13) yes