#------------------------------------------------------------------------------
#$Date: 2015-07-13 04:33:11 +0300 (Mon, 13 Jul 2015) $
#$Revision: 149173 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/04/2310406.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310406
loop_
_publ_author_name
'Hughes, E.W.'
'Yakel, H.L.jr.'
'Freeman, H.C.'
_publ_section_title
;
 The crystal structure of biuret hydrate
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              345
_journal_page_last               352
_journal_volume                  14
_journal_year                    1961
_chemical_formula_sum            'C2 H7 N3 O3'
_chemical_name_systematic        '((N H2) C O (N H) C O (N H2)) (H2 O)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.5
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.63
_cell_length_b                   17.78
_cell_length_c                   9.18
_cell_volume                     515.677
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Hughes_ACCRA9_1961_1444.cif
_cod_data_source_block           C2H7N3O3
_cod_original_cell_volume        515.6771
_cod_database_code               2310406
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.6058 0.4123 0.6259 1 0.0
N1 N-3 0.5719 0.19 0.3807 1 0.0
O3 O-2 0.2016 0.044 0.4616 1 0.0
H1 H+1 0.573 0.172 0.485 1 0.0
O1 O-2 0.5781 0.2892 0.2294 1 0.0
H2 H+1 0.583 0.156 0.293 1 0.0
N2 N-3 0.6107 0.307 0.4891 1 0.0
H3 H+1 0.6 0.274 0.573 1 0.0
H5 H+1 0.5 0.481 0.369 1 0.0
H4 H+1 0.549 0.399 0.267 1 0.0
C2 C+4 0.5827 0.3852 0.4965 1 0.0
H6 H+1 0.492 0.06 0.344 1 0.0
C1 C+4 0.576 0.2638 0.3566 1 0.0
N3 N-3 0.5541 0.426 0.3659 1 0.0
