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#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/06/4000607.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_4000607
loop_
_publ_author_name
'Hiskey, Michael A.'
'Hammerl, Anton'
'Holl, Gerhard '
'Klapötke, Thomas M.'
'Polborn, Kurt'
'Stierstorfer, Jörg'
'Weigand, Jan J.'
_publ_section_title
;
Azidoformamidinium and Guanidinium
5,5'-Azotetrazolate Salts
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm050684f
_journal_year                    2005
_chemical_formula_moiety         'C2 N10,  2 (C H4 N5)'
_chemical_formula_sum            'C4 H8 N20'
_chemical_formula_weight         336.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.158(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.928(2)
_cell_length_b                   6.9088(8)
_cell_length_c                   10.0255(19)
_cell_measurement_temperature    295(2)
_cell_volume                     687.6(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.624
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.0554(2) -0.0263(4) 0.0250(2) 0.0295(6) Uani 1 1 d . . .
N2 N 0.1543(2) -0.1496(4) 0.2225(2) 0.0323(7) Uani 1 1 d . . .
N3 N 0.1095(2) -0.2075(4) 0.3408(2) 0.0340(7) Uani 1 1 d . . .
N4 N -0.0235(2) -0.1872(4) 0.3444(2) 0.0329(7) Uani 1 1 d . . .
N5 N -0.0678(2) -0.1160(4) 0.2284(2) 0.0303(6) Uani 1 1 d . . .
N8 N 0.0196(2) -0.3939(4) 0.8128(2) 0.0350(7) Uani 1 1 d . . .
N9 N 0.1248(3) -0.4209(4) 0.8799(3) 0.0350(7) Uani 1 1 d . . .
N10 N 0.2057(3) -0.4470(5) 0.9547(3) 0.0546(9) Uani 1 1 d . . .
N7 N -0.0743(2) -0.3049(4) 0.6177(2) 0.0345(7) Uani 1 1 d . . .
H7A H -0.0730 -0.2742 0.5346 0.041 Uiso 1 1 calc R . .
H7B H -0.1495 -0.3081 0.6601 0.041 Uiso 1 1 calc R . .
N6 N 0.1552(2) -0.3444(4) 0.6210(2) 0.0340(7) Uani 1 1 d . . .
H6A H 0.1612 -0.3145 0.5379 0.041 Uiso 1 1 calc R . .
H6B H 0.2266 -0.3729 0.6656 0.041 Uiso 1 1 calc R . .
C1 C 0.0442(3) -0.0947(4) 0.1560(3) 0.0257(7) Uani 1 1 d . . .
C2 C 0.0376(3) -0.3465(4) 0.6795(3) 0.0263(7) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N1 1.260(5) 3 ?
N1 C1 1.400(4) . ?
N2 N3 1.329(3) . ?
N2 C1 1.334(4) . ?
N3 N4 1.328(3) . ?
N4 N5 1.336(3) . ?
N5 C1 1.338(4) . ?
N8 N9 1.254(4) . ?
N8 C2 1.389(4) . ?
N9 N10 1.113(4) . ?
N7 C2 1.302(4) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N6 C2 1.309(4) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
