#------------------------------------------------------------------------------
#$Date: 2016-09-08 19:42:21 +0300 (Thu, 08 Sep 2016) $
#$Revision: 186305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008776.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_1008776
loop_
_publ_author_name
'Worsham, J E jr.'
'Levy, H A'
'Peterson, S W'
_publ_section_title
;
The positions of hydrogen atoms in urea by neutron diffraction
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              319
_journal_page_last               323
_journal_paper_doi               10.1107/S0365110X57000924
_journal_volume                  10
_journal_year                    1957
_chemical_compound_source        'synthetic by evaporation at 316 K'
_chemical_formula_structural     'C O (N H2)2'
_chemical_formula_sum            'C H4 N2 O'
_chemical_name_mineral           Urea
_chemical_name_systematic        Urea
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.661
_cell_length_b                   5.661
_cell_length_c                   4.712
_cell_volume                     151.0
_exptl_crystal_density_meas      1.33
_cod_original_formula_sum        'H4 N2 O'
_cod_database_code               1008776
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_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
C1 2.35(24) 0. 0. 2.35(24) 0. 0.85(14)
O1 3.74(34) 0. 0. 3.74(34) 0. 0.80(12)
N1 4.86(20) 0. -0.07(12) 4.86(20) -0.07(12) 1.39(9)
H1 6.33(64) 0. -0.34(46) 6.33(64) -0.34(46) 3.54(43)
H2 6.72(53) 0. -0.23(35) 6.72(53) -0.23(35) 1.82(18)
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 0.333(1) 1. 0 d
O1 O2- 2 c 0. 0.5 0.5968(11) 1. 0 d
N1 N3- 4 e 0.1439(9) 0.6439(9) 0.1832(5) 1. 0 d
H1 H1+ 4 e 0.2522(26) 0.7522(26) 0.2839(21) 1. 0 d
H2 H1+ 4 e 0.1365(19) 0.6365(19) 0.9724(14) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4.000
O2- -2.000
N3- -3.000
H1+ 1.000
