#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/00/2300011.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_2300011
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1334
_journal_page_last               1341
_journal_volume                  36
_journal_year                    2003
_chemical_formula_structural     C2H8N8O4
_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                84.5410(10)
_cell_angle_beta                 81.285(2)
_cell_angle_gamma                80.632(2)
_cell_formula_units_Z            2
_cell_length_a                   4.3312(3)
_cell_length_b                   9.3456(5)
_cell_length_c                   10.6220(6)
_cell_measurement_temperature    200.0(10)
_cell_volume                     418.23(4)
_diffrn_ambient_temperature      200.0(10)
_exptl_crystal_density_diffrn    1.653
_refine_ls_R_factor_obs          0.0584
_refine_ls_wR_factor_obs         0.1315
_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               2300011
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 0.0361(11) 0.0182(9) 0.0445(11) 0.0043(8) 0.0062(8) -0.0017(8)
N1 0.0277(11) 0.0179(10) 0.0285(11) 0.0029(9) 0.0044(9) 0.0013(8)
O3 0.0387(11) 0.0256(10) 0.0336(10) -0.0025(8) 0.0112(8) 0.0018(8)
N3 0.0275(11) 0.0196(10) 0.0278(11) -0.0017(9) -0.0003(9) -0.0033(9)
O1 0.0331(10) 0.0308(10) 0.0339(10) 0.0071(8) 0.0111(8) 0.0013(8)
O2 0.0551(13) 0.0279(11) 0.0450(12) 0.0137(10) 0.0167(10) 0.0146(9)
N2 0.0320(12) 0.0201(10) 0.0238(10) -0.0014(9) 0.0010(9) 0.0000(8)
N6 0.0482(14) 0.0172(10) 0.0287(12) -0.0030(10) 0.0061(10) 0.0024(9)
N8 0.0298(12) 0.0283(12) 0.0311(12) 0.0099(10) 0.0012(9) 0.0012(10)
N4 0.0337(12) 0.0172(10) 0.0239(10) 0.0008(9) 0.0039(9) 0.0006(8)
C1 0.0289(13) 0.0180(11) 0.0248(12) 0.0009(10) -0.0004(10) 0.0008(9)
C2 0.0267(12) 0.0162(11) 0.0273(12) -0.0043(10) -0.0017(10) 0.0007(9)
N7 0.0375(13) 0.0229(11) 0.0257(11) 0.0051(10) 0.0044(9) -0.0008(9)
N5 0.058(2) 0.0202(11) 0.0306(12) 0.0001(11) 0.0115(11) -0.0008(9)
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 -1.5610(5) 0.7807(2) 0.7458(2) 0.0351(5) Uani d . 1 . O
N1 -1.1568(5) 0.5873(2) 0.7085(2) 0.0265(5) Uani d . 1 . N
O3 -1.5476(4) 0.5757(2) 0.8594(2) 0.0348(5) Uani d . 1 . O
N3 -1.4311(5) 0.6557(2) 0.7701(2) 0.0255(5) Uani d . 1 . N
O1 -0.7674(4) 0.5962(2) 0.5555(2) 0.0358(5) Uani d . 1 . O
O2 -1.1283(5) 0.7842(2) 0.5586(2) 0.0485(6) Uani d . 1 . O
N2 -1.0190(5) 0.6637(2) 0.6027(2) 0.0262(5) Uani d . 1 . N
N6 -0.5242(6) 1.3148(2) 0.7031(2) 0.0331(6) Uani d D 1 . N
N8 -1.0254(5) 1.3120(2) 0.9108(2) 0.0322(6) Uani d D 1 . N
N4 -0.6117(5) 1.1175(2) 0.8555(2) 0.0264(5) Uani d . 1 . N
C1 -0.5111(6) 1.1737(3) 0.7390(2) 0.0249(6) Uani d . 1 . C
C2 -0.8278(6) 1.1917(3) 0.9398(2) 0.0237(5) Uani d . 1 . C
N7 -0.8499(5) 1.1376(2) 1.0601(2) 0.0308(6) Uani d D 1 . N
N5 -0.3762(6) 1.0796(2) 0.6527(2) 0.0388(6) Uani d D 1 . N
H7B -1.034(5) 1.173(3) 1.124(2) 0.044(8) Uiso d D 1 . H
H6A -0.579(8) 1.392(3) 0.766(2) 0.068(11) Uiso d D 1 . H
H7A -0.697(5) 1.051(2) 1.083(2) 0.032(7) Uiso d D 1 . H
H5A -0.240(7) 1.115(4) 0.575(2) 0.060(10) Uiso d D 1 . H
H8B -1.176(6) 1.352(3) 0.9842(18) 0.041(8) Uiso d D 1 . H
H8A -1.045(9) 1.360(4) 0.8237(17) 0.070(11) Uiso d D 1 . H
H5B -0.375(8) 0.9733(14) 0.676(3) 0.060(10) Uiso d D 1 . H
H6B -0.434(7) 1.348(3) 0.6154(15) 0.045(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 . 1.233(3) ?
N1 N3 . 1.358(3) ?
N1 N2 . 1.383(3) ?
O3 N3 . 1.247(2) ?
O1 N2 . 1.228(3) ?
O2 N2 . 1.227(3) ?
N6 C1 . 1.332(3) ?
N8 C2 . 1.338(3) ?
N4 C1 . 1.335(3) ?
N4 C2 . 1.346(3) ?
C1 N5 . 1.334(3) ?
C2 N7 . 1.325(3) ?