#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/73/9017318.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_9017318
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 = 12 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                   5.565
_cell_length_b                   5.565
_cell_length_c                   4.684
_cell_volume                     145.060
_database_code_amcsd             0020674
_diffrn_ambient_temperature      12
_exptl_crystal_density_diffrn    1.375
_cod_data_source_file            inputs/fixed/downloads/11/11355.cif
_cod_data_source_block           11355
_cod_database_code               9017318
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 0.00630 0.00630 0.00350 0.00020 0.00000 0.00000
H1 0.02770 0.02770 0.01850 -0.01430 -0.00290 -0.00290
H2 0.02940 0.02940 0.01160 -0.00940 0.00150 0.00150
N 0.01130 0.01130 0.00590 -0.00520 0.00040 0.00040
O 0.00870 0.00870 0.00320 0.00020 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 0.32600
H1 0.25750 0.75750 0.28270
H2 0.14410 0.64410 -0.03800
N 0.14590 0.64590 0.17660
O 0.00000 0.50000 0.59530
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020674
