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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011440.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011440
loop_
_publ_author_name
'Guth, H.'
'Heger, G.'
'Klein, S.'
'Treutmann, W.'
'Scheringer, C.'
_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
 Sample: T = 60 K
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              237
_journal_page_last               254
_journal_volume                  153
_journal_year                    1980
_chemical_formula_structural     CO(NH2)2
_chemical_formula_sum            'C H4 N2 O'
_chemical_name_mineral           Urea
_space_group_IT_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_length_a                   5.572
_cell_length_b                   5.572
_cell_length_c                   4.686
_cell_formula_units_Z            2
_cell_volume                     145.487
_diffrn_ambient_temperature      60
_exptl_crystal_density_diffrn    1.371
_cod_original_formula_sum        'C O N2 H4'
_cod_database_code               9011440
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-y,1/2-x,z
y,-x,-z
1/2-x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,x,-z
1/2+x,1/2-y,-z
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 0.00840 0.00840 0.00800 0.00020 0.00000 0.00000
O 0.01140 0.01140 0.00870 -0.00010 0.00000 0.00000
N 0.01560 0.01560 0.01210 -0.00600 0.00020 0.00020
H1 0.03070 0.03070 0.02330 -0.01180 -0.00070 -0.00070
H2 0.03260 0.03260 0.01840 -0.00860 0.00210 0.00210
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C 0.00000 0.50000 0.32650
O 0.00000 0.50000 0.59490
N 0.14550 0.64550 0.17700
H1 0.25710 0.75710 0.28080
H2 0.14330 0.64330 -0.04110
_cod_duplicate_entry 1008787
