data_2300013
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2003
_journal_volume  36
_journal_page_first  1334
_journal_page_last  1341
_chemical_name_common  'biguanidium mono-dinitramide'
_chemical_formula_moiety  C2H8N8O4
_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  4.3738(3)
_cell_length_b  9.4027(5)
_cell_length_c  10.7433(6)
_cell_angle_alpha  83.518(2)
_cell_angle_beta  80.343(2)
_cell_angle_gamma  79.867(2)
_cell_volume  427.18(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  298.0(10)
_exptl_crystal_density_diffrn  1.618
_diffrn_ambient_temperature  298.0(10)
_refine_ls_R_factor_obs  0.0689
_refine_ls_wR_factor_obs  0.1452
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 -1.5569(6) 0.7818(2) 0.7474(2) 0.0572(7) Uani d . 1 . O
  N1 -1.1589(6) 0.5880(2) 0.7081(2) 0.0395(7) Uani d . 1 . N
  O3 -1.5488(6) 0.5768(2) 0.8586(2) 0.0560(7) Uani d . 1 . O
  N3 -1.4303(6) 0.6567(3) 0.7706(2) 0.0375(6) Uani d . 1 . N
  O1 -0.7715(6) 0.5993(2) 0.5562(2) 0.0615(8) Uani d . 1 . O
  O2 -1.1286(7) 0.7857(3) 0.5608(3) 0.0793(10) Uani d . 1 . O
  N2 -1.0219(6) 0.6663(3) 0.6041(2) 0.0415(7) Uani d . 1 . N
  N6 -0.5230(7) 1.3160(3) 0.7035(3) 0.0500(8) Uani d D 1 . N
  N8 -1.0253(7) 1.3121(3) 0.9111(3) 0.0497(8) Uani d D 1 . N
  N4 -0.6121(6) 1.1190(2) 0.8559(2) 0.0416(7) Uani d . 1 . N
  C1 -0.5133(7) 1.1754(3) 0.7406(3) 0.0387(8) Uani d . 1 . C
  C2 -0.8268(7) 1.1924(3) 0.9394(3) 0.0357(7) Uani d . 1 . C
  N7 -0.8503(7) 1.1384(3) 1.0589(2) 0.0475(8) Uani d D 1 . N
  N5 -0.3767(8) 1.0829(3) 0.6553(3) 0.0581(9) Uani d D 1 . N
  H7B -1.025(6)  1.170(4)  1.129(3)  0.071(11) Uiso d D 1 . H
  H6A -0.584(9)  1.390(3)  0.767(3)  0.069(11) Uiso d D 1 . H
  H7A -0.695(6)  1.051(2)  1.081(3)  0.055(10) Uiso d D 1 . H
  H5A -0.261(8)  1.118(4)  0.5722(19) 0.071(11) Uiso d D 1 . H
  H8B -1.180(6)  1.353(3)  0.984(2)  0.061(10) Uiso d D 1 . H
  H8A -1.044(9)  1.354(4)  0.8225(15) 0.070(11) Uiso d D 1 . H
  H5B -0.398(10)  0.9780(16) 0.676(4)  0.088(13) Uiso d D 1 . H
  H6B -0.419(8)  1.345(4)  0.6160(17) 0.074(12) 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 0.0580(15) 0.0288(12) 0.073(2) 0.0041(10) 0.0114(13) -0.0018(10)
  N1 0.0395(15) 0.0303(13) 0.0411(14) 0.0003(11) 0.0058(12) 0.0025(10)
  O3 0.064(2) 0.0399(13) 0.0526(14) -0.0074(11) 0.0180(12) 0.0036(10)
  N3 0.0412(15) 0.0284(13) 0.0396(14) -0.0034(11) 0.0013(12) -0.0035(10)
  O1 0.059(2) 0.0507(14) 0.056(2) 0.0075(12) 0.0188(13) 0.0060(11)
  O2 0.087(2) 0.0458(15) 0.075(2) 0.0174(14) 0.022(2) 0.0288(13)
  N2 0.046(2) 0.0318(14) 0.0404(15) -0.0012(12) 0.0037(13) 0.0019(11)
  N6 0.074(2) 0.0234(13) 0.044(2) -0.0045(13) 0.0065(15) 0.0042(11)
  N8 0.051(2) 0.043(2) 0.045(2) 0.0123(13) 0.0005(14) 0.0019(12)
  N4 0.053(2) 0.0252(12) 0.0369(14) 0.0017(11) 0.0069(12) 0.0051(10)
  C1 0.045(2) 0.0261(15) 0.040(2) 0.0011(12) -0.0003(14) 0.0010(12)
  C2 0.039(2) 0.0256(14) 0.040(2) -0.0061(12) -0.0019(14) 0.0009(12)
  N7 0.055(2) 0.039(2) 0.037(2) 0.0063(13) 0.0056(13) 0.0020(12)
  N5 0.088(2) 0.0286(15) 0.045(2) -0.0021(14) 0.015(2) -0.0002(12)
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 . 1.226(3) ?
  N1 N3 . 1.356(3) ?
  N1 N2 . 1.376(3) ?
  O3 N3 . 1.240(3) ?
  O1 N2 . 1.226(3) ?
  O2 N2 . 1.210(3) ?
  N6 C1 . 1.333(4) ?
  N8 C2 . 1.334(4) ?
  N4 C1 . 1.325(3) ?
  N4 C2 . 1.338(4) ?
  C1 N5 . 1.330(4) ?
  C2 N7 . 1.321(4) ?