#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100624.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_4100624
loop_
_publ_author_name
'Thomas M. Klapoẗke'
'Peter Mayer'
'Axel Schulz'
'Jan J. Weigand'
_publ_section_title
;
1,5-Diamino-4-methyltetrazolium dinitramide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042596m
_journal_year                    2005
_chemical_formula_sum            'C2 H7 N9 O4'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_length_a                   5.2632(2)
_cell_length_b                   12.3766(5)
_cell_length_c                   13.1225(6)
_cell_measurement_temperature    200(2)
_cell_volume                     854.81(6)
_diffrn_ambient_temperature      200(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '200(2)K' was changed to
'200(2)' - the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '200(2)K' was
changed to '200(2)' - the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C2 H7 O4 N9'
_cod_database_code               4100624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_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
O1 O 0.9987(3) 0.38163(13) 0.67528(12) 0.0434(5) Uani 1 1 d . . .
O2 O 1.1071(3) 0.31925(14) 0.52868(13) 0.0497(5) Uani 1 1 d . . .
O3 O 0.5719(4) 0.48014(15) 0.66803(16) 0.0591(6) Uani 1 1 d . . .
O4 O 0.5394(4) 0.57291(14) 0.52920(16) 0.0673(6) Uani 1 1 d . . .
N1 N 0.6598(4) 0.26285(14) 0.84111(13) 0.0342(5) Uani 1 1 d . . .
N2 N 0.8655(4) 0.22458(17) 0.89250(15) 0.0421(5) Uani 1 1 d . . .
N3 N 0.9745(4) 0.15490(16) 0.83598(15) 0.0416(5) Uani 1 1 d . . .
N4 N 0.8391(4) 0.14696(14) 0.74798(14) 0.0339(5) Uani 1 1 d . . .
N6 N 0.4899(5) 0.33967(18) 0.88002(16) 0.0470(6) Uani 1 1 d D . .
N5 N 0.4632(4) 0.22868(17) 0.68151(15) 0.0390(5) Uani 1 1 d D . .
N7 N 0.9752(4) 0.38070(14) 0.58202(15) 0.0346(5) Uani 1 1 d . . .
N8 N 0.8213(4) 0.44474(14) 0.52608(15) 0.0386(5) Uani 1 1 d . . .
N9 N 0.6384(4) 0.50117(18) 0.58101(18) 0.0459(6) Uani 1 1 d . . .
C1 C 0.6401(4) 0.21385(17) 0.75085(16) 0.0307(5) Uani 1 1 d . . .
C2 C 0.9081(6) 0.0727(2) 0.6676(2) 0.0430(7) Uani 1 1 d . . .
H6A H 0.590(5) 0.3953(17) 0.902(2) 0.079(10) Uiso 1 1 d D . .
H6B H 0.415(7) 0.312(3) 0.9364(18) 0.123(14) Uiso 1 1 d D . .
H5B H 0.488(5) 0.2058(17) 0.6178(10) 0.043(7) Uiso 1 1 d D . .
H5A H 0.352(4) 0.2841(16) 0.690(2) 0.073(10) Uiso 1 1 d D . .
H2A H 0.978(6) 0.107(2) 0.614(2) 0.070(10) Uiso 1 1 d . . .
H2C H 1.047(9) 0.047(3) 0.684(3) 0.116(17) Uiso 1 1 d . . .
H2B H 0.793(7) 0.023(3) 0.664(3) 0.104(14) Uiso 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
O1 N7 1.230(2) . ?
O2 N7 1.245(2) . ?
O3 N9 1.222(3) . ?
O4 N9 1.233(3) . ?
N1 C1 1.335(3) . ?
N1 N2 1.360(3) . ?
N1 N6 1.402(3) . ?
N2 N3 1.274(3) . ?
N3 N4 1.361(3) . ?
N4 C1 1.336(3) . ?
N4 C2 1.445(3) . ?
N6 H6A 0.912(10) . ?
N6 H6B 0.905(10) . ?
N5 C1 1.314(3) . ?
N5 H5B 0.892(10) . ?
N5 H5A 0.907(10) . ?
N7 N8 1.350(2) . ?
N8 N9 1.391(3) . ?
C2 H2A 0.90(3) . ?
C2 H2C 0.83(5) . ?
C2 H2B 0.87(4) . ?
