#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017316.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_9017316
loop_
_publ_author_name
'Swaminathan, S.'
'Craven, B. M.'
_publ_section_title
;
 The crystal structure and molecular thermal motion of urea
 at 12, 60 and 123 K from neutron diffraction
 Note: neutron data, T = 123 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              300
_journal_page_last               306
_journal_volume                  40
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H4 N2 O'
_chemical_name_mineral           Urea
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_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                   5.584
_cell_length_b                   5.584
_cell_length_c                   4.689
_cell_formula_units_Z            2
_cell_volume                     146.208
_database_code_amcsd             0020672
_diffrn_ambient_temperature      123
_exptl_crystal_density_diffrn    1.364
_cod_data_source_file            inputs/fixed/downloads/11/11353.cif
_cod_data_source_block           11353
_cod_database_code               9017316
loop_
_space_group_symop_operation_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 0.01470 0.01470 0.00650 0.00010 0.00000 0.00000
H1 0.04400 0.04400 0.02160 -0.02220 -0.00310 -0.00310
H2 0.04300 0.04300 0.01400 -0.01580 0.00190 0.00190
N 0.02860 0.02860 0.00950 -0.01470 0.00020 0.00020
O 0.01970 0.01970 0.00630 0.00170 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C 0.00000 0.50000 0.32800
H1 0.25570 0.75570 0.28410
H2 0.14310 0.64310 -0.03480
N 0.14470 0.64470 0.17850
O 0.00000 0.50000 0.59620
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020672
