
#######################################################################
#
#                 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_CUPZAQ
_audit_creation_date 2015-07-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CUPZAQ
_database_code_depnum_ccdc_archive 'CCDC 1054611'
_chemical_formula_sum 'C1 H11 N11 O7'
_chemical_formula_moiety
;
C1 N8 O4 2-,2(H4 N1 O1 1+),H3 N1 O1
;
_journal_coden_Cambridge 179
_journal_year 2015
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"D.Fischer"
"T.M.Klapctke"
"J.Stierstorfer"
_chemical_name_systematic
;
bis(hydroxyammonium) 
4-(nitroazanidyl)-5-(nitroimino)-4,5-dihydrotetrazol-1-ide azane oxide
;
_chemical_name_common
;
bis(hydroxylammonium) 1,5-dinitraminotetrazolate hydroxylammine
;
_cell_volume   1036.702
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.853
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0302
_refine_ls_wR_factor_gt 0.0302
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 7.2665(4)
_cell_length_b 14.5988(7)
_cell_length_c 9.8087(5)
_cell_angle_alpha 90
_cell_angle_beta 94.915(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
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 0.63605(13) -0.15779(6) 0.55819(9)
O2 O 0.70767(14) -0.21386(6) 0.36316(10)
O3 O 0.66016(12) 0.16001(7) 0.23104(10)
O4 O 0.89951(13) 0.13944(7) 0.11356(9)
N1 N 0.82086(14) 0.08493(7) 0.43862(11)
N2 N 0.79970(15) 0.15205(7) 0.53044(11)
N3 N 0.71746(15) 0.11427(8) 0.62797(11)
N4 N 0.68524(14) 0.02317(7) 0.60389(11)
N5 N 0.76640(15) -0.06945(7) 0.40317(11)
N6 N 0.70134(15) -0.14801(7) 0.44526(11)
N7 N 0.92499(15) 0.09440(7) 0.32613(11)
N8 N 0.82134(14) 0.13242(7) 0.22299(11)
C1 C 0.75211(17) 0.00564(8) 0.48480(12)
O5 O 0.05871(16) 0.32350(7) 0.35161(11)
N9 N 0.06896(17) 0.42036(8) 0.34912(12)
H1 H 0.111(2) 0.4385(12) 0.2694(18)
H2 H 0.145(2) 0.4413(12) 0.421(2)
H3 H -0.050(3) 0.4435(12) 0.3581(17)
H4 H 0.132(3) 0.3073(16) 0.290(2)
O6 O 0.24863(12) 0.00922(6) 0.08082(9)
N10 N 0.29119(16) 0.08762(8) 0.16171(12)
H5 H 0.190(2) 0.1226(12) 0.1601(17)
H6 H 0.382(2) 0.1198(11) 0.1299(17)
H7 H 0.319(2) 0.0712(12) 0.2503(19)
O7 O 0.50040(13) 0.39134(6) 0.42498(10)
N11 N 0.60480(17) 0.31297(8) 0.39735(12)
H8 H 0.531(2) 0.2661(12) 0.4066(16)
H9 H 0.699(2) 0.3096(11) 0.4589(18)
H10 H 0.640(2) 0.3178(12) 0.3109(19)
H11 H 0.590(3) 0.4407(14) 0.418(2)
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 N6 1.250 1_555 1_555
O2 N6 1.257 1_555 1_555
O3 N8 1.247 1_555 1_555
O4 N8 1.261 1_555 1_555
N1 N2 1.349 1_555 1_555
N2 N3 1.294 1_555 1_555
N3 N4 1.367 1_555 1_555
N4 C1 1.328 1_555 1_555
N5 N6 1.320 1_555 1_555
N7 N1 1.397 1_555 1_555
N8 N7 1.330 1_555 1_555
C1 N1 1.354 1_555 1_555
O5 N9 1.416 1_555 1_555
N9 H1 0.903 1_555 1_555
H2 N9 0.911 1_555 1_555
H3 N9 0.939 1_555 1_555
H4 O5 0.872 1_555 1_555
O6 N10 1.412 1_555 1_555
N10 H5 0.894 1_555 1_555
H6 N10 0.888 1_555 1_555
H7 N10 0.907 1_555 1_555
O7 N11 1.412 1_555 1_555
N11 H8 0.879 1_555 1_555
H9 N11 0.874 1_555 1_555
H10 N11 0.909 1_555 1_555
H11 O7 0.977 1_555 1_555
N5 C1 1.367 1_555 1_555
#END
