#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/28/7222828.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_7222828
loop_
_publ_author_name
'von Lotsch, B.'
'Schnick, W.'
_publ_section_title
;
 Crystal Structure and Thermal Solid-State Reactivity of Ammonium
 Cyanoureate N H4 [H2 N C (=O) N C N]
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              1229
_journal_page_last               1240
_journal_volume                  59
_journal_year                    2004
_chemical_formula_sum            'C2 H6 N4 O'
_chemical_name_systematic        'N H4 (H2 N C (O) N C N)'
_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                 92.57
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8895
_cell_length_b                   11.21
_cell_length_c                   10.964
_cell_volume                     477.564
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            vonLotsch_ZNBSEN_2004_1722.cif
_cod_data_source_block           C2H6N4O1
_cod_original_cell_volume        477.5638
_cod_original_formula_sum        'C2 H6 N4 O1'
_cod_database_code               7222828
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
H3 H+1 0.793 0.6158 0.1925 1 0.0
N1 N-3 0.2956 0.85298 0.95728 1 0.0
H1 H+1 0.499 0.5293 0.2083 1 0.0
O1 O-2 0.1879 0.65445 0.96884 1 0.0
C1 C+4 -0.0888 0.6624 0.74414 1 0.0
H6 H+1 0.378 0.8554 1.034 1 0.0
C2 C+4 0.1757 0.75045 0.90948 1 0.0
H2 H+1 0.512 0.6095 0.0963 1 0.0
H4 H+1 0.754 0.5066 0.1113 1 0.0
H5 H+1 0.264 0.922 0.9175 1 0.0
N4 N-3 0.044 0.76001 0.79145 1 0.0
N3 N-3 0.6443 0.5657 0.15103 1 0.0
N2 N-3 -0.2146 0.58062 0.69399 1 0.0
