#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2300009.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_2300009
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2003
_journal_volume  36
_journal_page_first  1334
_journal_page_last  1341
_chemical_name_common  'biguanidinium mono-dinitramide'
_chemical_formula_sum  'C2 H8 N8 O4'
_chemical_formula_weight  208.16
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  4.29280(10)
_cell_length_b  9.3043(2)
_cell_length_c  10.5438(3)
_cell_angle_alpha  85.236(2)
_cell_angle_beta  82.032(2)
_cell_angle_gamma  81.190(2)
_cell_volume  411.33(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  100.0(10)
_exptl_crystal_density_diffrn  1.681
_diffrn_ambient_temperature  100.0(10)
_refine_ls_R_factor_obs  0.0560
_refine_ls_wR_factor_obs  0.1303
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 -1.5645(4) 0.7799(2) 0.7444(2) 0.0188(4) Uani d . 1 . O
  N1 -1.1560(5) 0.5867(2) 0.7079(2) 0.0150(4) Uani d . 1 . N
  O3 -1.5460(4) 0.5754(2) 0.8597(2) 0.0192(4) Uani d . 1 . O
  N3 -1.4326(5) 0.6549(2) 0.7695(2) 0.0141(4) Uani d . 1 . N
  O1 -0.7652(4) 0.5940(2) 0.5549(2) 0.0195(4) Uani d . 1 . O
  O2 -1.1286(4) 0.7833(2) 0.5562(2) 0.0250(5) Uani d . 1 . O
  N2 -1.0196(5) 0.6627(2) 0.6019(2) 0.0146(4) Uani d . 1 . N
  N6 -0.5253(5) 1.3140(2) 0.7020(2) 0.0182(5) Uani d D 1 . N
  N8 -1.0239(5) 1.3129(2) 0.9107(2) 0.0183(5) Uani d D 1 . N
  N4 -0.6120(5) 1.1165(2) 0.8550(2) 0.0155(4) Uani d . 1 . N
  C1 -0.5118(5) 1.1720(2) 0.7385(2) 0.0142(5) Uani d . 1 . C
  C2 -0.8257(6) 1.1917(2) 0.9398(2) 0.0139(5) Uani d . 1 . C
  N7 -0.8490(5) 1.1378(2) 1.0607(2) 0.0174(5) Uani d D 1 . N
  N5 -0.3742(5) 1.0770(2) 0.6518(2) 0.0214(5) Uani d D 1 . N
  H7B -1.040(5)  1.171(3)  1.122(2)  0.029(8) Uiso d D 1 . H
  H6A -0.579(8)  1.387(3)  0.769(2)  0.043(9) Uiso d D 1 . H
  H7A -0.695(7)  1.052(3)  1.086(3)  0.050(10) Uiso d D 1 . H
  H5A -0.252(6)  1.108(3)  0.5696(17) 0.025(7) Uiso d D 1 . H
  H8B -1.180(6)  1.352(3)  0.984(2)  0.032(8) Uiso d D 1 . H
  H8A -1.038(8)  1.359(3)  0.8224(15) 0.037(9) Uiso d D 1 . H
  H5B -0.397(8)  0.9720(15) 0.673(3)  0.046(10) Uiso d D 1 . H
  H6B -0.448(7)  1.339(3)  0.6100(13) 0.026(7) Uiso d D 1 . H
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 0.0201(9) 0.0070(8) 0.0257(9) 0.0059(6) 0.0012(7) -0.0016(6)
  N1 0.0150(10) 0.0090(9) 0.0179(10) 0.0036(7) 0.0024(8) -0.0004(7)
  O3 0.0214(9) 0.0127(8) 0.0207(9) -0.0004(7) 0.0047(7) -0.0011(7)
  N3 0.0159(10) 0.0097(9) 0.0149(9) 0.0023(7) 0.0001(7) -0.0023(7)
  O1 0.0175(9) 0.0146(8) 0.0220(9) 0.0053(7) 0.0048(7) -0.0016(7)
  O2 0.0291(10) 0.0122(9) 0.0262(9) 0.0083(7) 0.0056(8) 0.0068(7)
  N2 0.0173(10) 0.0111(9) 0.0138(9) 0.0014(8) -0.0005(7) -0.0013(7)
  N6 0.0253(11) 0.0095(9) 0.0168(10) 0.0014(8) 0.0037(8) -0.0008(8)
  N8 0.0192(11) 0.0130(10) 0.0188(10) 0.0063(8) 0.0004(8) 0.0010(8)
  N4 0.0189(10) 0.0086(9) 0.0163(10) 0.0026(8) 0.0015(8) 0.0002(7)
  C1 0.0161(11) 0.0080(10) 0.0171(11) 0.0022(8) -0.0012(9) -0.0006(8)
  C2 0.0156(11) 0.0084(10) 0.0176(11) -0.0009(8) -0.0010(8) -0.0026(8)
  N7 0.0197(11) 0.0129(10) 0.0163(10) 0.0049(8) 0.0023(8) -0.0021(8)
  N5 0.0319(12) 0.0095(9) 0.0184(10) 0.0029(8) 0.0046(9) -0.0004(8)
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 . 1.238(2) ?
  N1 N3 . 1.363(2) ?
  N1 N2 . 1.381(3) ?
  O3 N3 . 1.247(2) ?
  O1 N2 . 1.239(2) ?
  O2 N2 . 1.233(3) ?
  N6 C1 . 1.340(3) ?
  N8 C2 . 1.345(3) ?
  N4 C1 . 1.333(3) ?
  N4 C2 . 1.346(3) ?
  C1 N5 . 1.338(3) ?
  C2 N7 . 1.326(3) ?