#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300010.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_2300010
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1334
_journal_page_last               1341
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'C2 H8 N8 O4'
_chemical_formula_weight         208.16
_chemical_name_common            'biguanidinium mono-dinitramide'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.9180(10)
_cell_angle_beta                 81.686(2)
_cell_angle_gamma                80.928(2)
_cell_formula_units_Z            2
_cell_length_a                   4.3114(3)
_cell_length_b                   9.3227(5)
_cell_length_c                   10.5781(6)
_cell_measurement_temperature    150.0(10)
_cell_volume                     414.50(4)
_diffrn_ambient_temperature      150.0(10)
_exptl_crystal_density_diffrn    1.668
_refine_ls_R_factor_obs          0.0560
_refine_ls_wR_factor_obs         0.1266
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2300010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O4 0.0277(9) 0.0118(8) 0.0328(9) 0.0044(7) 0.0030(7) -0.0020(7)
N1 0.0209(10) 0.0142(9) 0.0214(10) 0.0021(8) 0.0021(8) 0.0010(7)
O3 0.0303(9) 0.0171(8) 0.0250(9) -0.0012(7) 0.0088(7) 0.0007(7)
N3 0.0226(10) 0.0140(9) 0.0188(9) -0.0001(8) 0.0003(8) -0.0041(7)
O1 0.0257(9) 0.0225(9) 0.0254(9) 0.0053(7) 0.0061(7) -0.0015(7)
O2 0.0407(11) 0.0191(9) 0.0335(10) 0.0108(8) 0.0091(8) 0.0107(8)
N2 0.0246(10) 0.0141(9) 0.0174(9) 0.0009(8) 0.0001(8) -0.0010(7)
N6 0.0360(12) 0.0115(9) 0.0217(10) -0.0004(8) 0.0044(9) 0.0013(8)
N8 0.0253(11) 0.0208(10) 0.0220(10) 0.0079(9) 0.0000(8) -0.0005(8)
N4 0.0252(10) 0.0126(9) 0.0207(10) 0.0023(8) 0.0035(8) 0.0005(7)
C1 0.0217(11) 0.0132(10) 0.0191(11) 0.0024(9) -0.0002(9) -0.0003(8)
C2 0.0209(11) 0.0123(10) 0.0207(11) -0.0013(9) -0.0015(9) -0.0011(8)
N7 0.0255(11) 0.0199(10) 0.0198(10) 0.0042(9) 0.0020(8) -0.0014(8)
N5 0.0439(13) 0.0136(10) 0.0225(10) 0.0021(9) 0.0084(9) -0.0020(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O4 -1.5634(4) 0.7804(2) 0.7452(2) 0.0255(4) Uani d . 1 . O
N1 -1.1565(4) 0.5873(2) 0.7080(2) 0.0199(4) Uani d . 1 . N
O3 -1.5470(4) 0.5756(2) 0.8595(2) 0.0258(4) Uani d . 1 . O
N3 -1.4325(5) 0.6555(2) 0.7697(2) 0.0188(4) Uani d . 1 . N
O1 -0.7664(4) 0.5948(2) 0.5555(2) 0.0265(4) Uani d . 1 . O
O2 -1.1280(5) 0.7838(2) 0.5577(2) 0.0349(5) Uani d . 1 . O
N2 -1.0192(5) 0.6633(2) 0.6025(2) 0.0194(4) Uani d . 1 . N
N6 -0.5251(5) 1.3145(2) 0.7025(2) 0.0244(5) Uani d D 1 . N
N8 -1.0245(5) 1.3123(2) 0.9109(2) 0.0243(5) Uani d D 1 . N
N4 -0.6112(5) 1.1173(2) 0.8554(2) 0.0208(5) Uani d . 1 . N
C1 -0.5107(5) 1.1727(2) 0.7386(2) 0.0188(5) Uani d . 1 . C
C2 -0.8266(5) 1.1918(2) 0.9398(2) 0.0182(5) Uani d . 1 . C
N7 -0.8503(5) 1.1382(2) 1.0605(2) 0.0231(5) Uani d D 1 . N
N5 -0.3751(6) 1.0782(2) 0.6521(2) 0.0286(5) Uani d D 1 . N
H7B -1.043(5) 1.169(3) 1.122(3) 0.050(9) Uiso d D 1 . H
H6A -0.568(8) 1.392(3) 0.766(2) 0.055(10) Uiso d D 1 . H
H7A -0.694(5) 1.055(2) 1.086(2) 0.025(7) Uiso d D 1 . H
H5A -0.248(6) 1.114(3) 0.5725(18) 0.038(8) Uiso d D 1 . H
H8B -1.186(6) 1.354(3) 0.981(2) 0.047(9) Uiso d D 1 . H
H8A -1.035(7) 1.353(3) 0.8210(14) 0.045(9) Uiso d D 1 . H
H5B -0.382(8) 0.9718(13) 0.671(3) 0.053(9) Uiso d D 1 . H
H6B -0.445(7) 1.342(3) 0.6116(13) 0.037(8) Uiso d D 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O4 N3 . 1.234(2) ?
N1 N3 . 1.363(2) ?
N1 N2 . 1.378(2) ?
O3 N3 . 1.247(2) ?
O1 N2 . 1.234(2) ?
O2 N2 . 1.228(2) ?
N6 C1 . 1.338(3) ?
N8 C2 . 1.340(3) ?
N4 C1 . 1.336(3) ?
N4 C2 . 1.345(3) ?
C1 N5 . 1.334(3) ?
C2 N7 . 1.325(3) ?