
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_YEKJEF
_audit_creation_date 2012-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YEKJEF
_database_code_depnum_ccdc_archive 'CCDC 827687'
_chemical_formula_sum 'C1 H8 N6 O3'
_chemical_formula_moiety
;
C1 H1 N4 O1 1-,H4 N1 O1 1+,H3 N1 O1
;
_journal_coden_Cambridge 1271
_journal_volume 37
_journal_year 2012
_journal_page_first 156
_journal_name_full 'Propellants,Explos.,Pyrotech. '
loop_
_publ_author_name
"D.Fischer"
"T.M.Klapotke"
"J.Stierstorfer"
_chemical_name_systematic
;
Hydroxylammonium 5-oxo-4,5-dihydrotetrazol-1-ide azane oxide
;
_cell_volume    309.209
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.634
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0318
_refine_ls_wR_factor_gt 0.0318
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 6.7458(7)
_cell_length_b 4.9243(4)
_cell_length_c 9.4975(9)
_cell_angle_alpha 90
_cell_angle_beta 101.453(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.1206(2) 0.5249(5) -0.19935(15)
N1 N 0.2460(3) 0.7591(5) 0.0137(2)
N2 N 0.3302(4) 0.6726(5) 0.1499(3)
N3 N 0.3357(4) 0.4097(5) 0.1554(3)
N4 N 0.25579(11) 0.3226(2) 0.02152(8)
H1 H 0.24130 0.16490 0.00600
C1 C 0.20017(11) 0.5361(2) -0.06666(8)
O2 O 0.15804(11) -0.0244(2) 0.58189(8)
H2 H 0.19980 0.15060 0.55470
N5 N 0.01046(11) 0.0283(2) 0.66617(8)
H3 H 0.03200 -0.13230 0.74050
H4 H 0.04640 0.21410 0.71450
H5 H -0.11650 0.02570 0.60470
O3 O 0.66414(11) -0.1150(2) 0.48570(8)
N6 N 0.55501(11) 0.0425(2) 0.37076(8)
H6 H 0.46430 -0.08760 0.30200
H7 H 0.66310 0.13550 0.33630
H8 H 0.48170 0.18780 0.41540
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.269 1_555 1_555
N1 N2 1.373 1_555 1_555
N2 N3 1.296 1_555 1_555
N3 N4 1.349 1_555 1_555
N4 H1 0.793 1_555 1_555
C1 N1 1.338 1_555 1_555
O2 H2 0.958 1_555 1_555
N5 O2 1.420 1_555 1_555
H3 N5 1.051 1_555 1_555
H4 N5 1.031 1_555 1_555
H5 N5 0.936 1_555 1_555
O3 N6 1.420 1_555 1_555
N6 H6 1.026 1_555 1_555
H7 N6 0.971 1_555 1_555
H8 N6 1.010 1_555 1_555
N4 C1 1.350 1_555 1_555
#END
