#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/87/1008785.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_1008785
_chemical_name_systematic          'Urea'
_chemical_name_mineral             'Urea'
_chemical_compound_source          'synthetic from solution'
_chemical_formula_structural       'C O (N H2)2'
_chemical_formula_sum              'H4 N2 O'
_publ_section_title
;
Strukturverfeinerung von Harnstoff mit Neutronenbeugungsdaten bei 60,
123, 293 K und X-N- und X-X (1S2)-Synthesen bei etwa 100 K
;
loop_
_publ_author_name
  'Guth, H'
  'Heger, G'
  'Klein, S'
  'Treutmann, W'
  'Scheringer, C'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM                ZEKRDZ
_journal_volume                    153
_journal_year                      1980
_journal_page_first                237
_journal_page_last                 254
_cell_length_a                     5.645(3)
_cell_length_b                     5.645(3)
_cell_length_c                     4.704(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       149.9
_cell_formula_units_Z              2
_exptl_crystal_density_meas        1.33
_symmetry_space_group_name_H-M     'P -4 21 m'
_symmetry_Int_Tables_number        113
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,z'
  '1/2+x,1/2-y,-z'
  '-y,x,-z'
  '1/2+y,1/2+x,z'
  'y,-x,-z'
  '1/2-y,1/2-x,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  C4+    4.000
  O2-   -2.000
  N3-   -3.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  C1    C4+    2 c 0. 0.5 0.3328(3) 1.  0 d
  O1    O2-    2 c 0. 0.5 0.5976(4) 1.  0 d
  N1    N3-    4 e 0.1418(2) 0.6418(2) 0.1830(2) 1.  0 d
  H1    H1+    4 e 0.2527(4) 0.7527(4) 0.2839(8) 1.  0 d
  H2    H1+    4 e 0.1389(5) 0.6389(5) -0.0306(5) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  C1    0.0353(6) 0.0006(9) 0. 0.0353(6) 0. 0.0155(5)
  O1    0.0506(9) 0.0038(18) 0. 0.0506(9) 0. 0.0160(6)
  N1    0.0692(6) -0.0353(7) -0.0003(3) 0.0692(6) -0.0003(3) 0.0251(4)
  H1    0.0838(17) -0.0429(2) -0.0071(10) 0.0838(17) -0.0071(10) 0.0478(20)
  H2    0.0853(14) -0.0292(25) 0.0041(9) 0.0853(14) 0.0041(9) 0.0267(9)
_refine_ls_R_factor_all            0.043
_cod_database_code 1008785