data_2300016
_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 bis-dinitramide'
_chemical_formula_sum  'C2 H9 N11 O8'
_chemical_formula_weight  315.20
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  11.7551(5)
_cell_length_b  8.1557(3)
_cell_length_c  13.0302(4)
_cell_angle_alpha  90.00
_cell_angle_beta  117.0050(10)
_cell_angle_gamma  90.00
_cell_volume  1113.01(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  150.0(10)
_exptl_crystal_density_diffrn  1.881
_diffrn_ambient_temperature  150.0(10)
_refine_ls_R_factor_obs  0.0371
_refine_ls_wR_factor_obs  0.0995
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
  C1 0.42365(12) 0.4044(2) 0.29181(10) 0.0139(3) Uani d . 1 . C
  N1 0.5000 0.4754(2) 0.2500 0.0207(4) Uani d SD 1 . N
  N2 0.39051(11) 0.49880(13) 0.35611(10) 0.0168(3) Uani d D 1 . N
  N3 0.38360(11) 0.25225(14) 0.26764(10) 0.0176(3) Uani d D 1 . N
  N4 0.37457(10) 0.14795(14) 0.59952(9) 0.0162(3) Uani d . 1 . N
  N5 0.35450(12) -0.01672(14) 0.58695(10) 0.0177(3) Uani d . 1 . N
  N6 0.35794(10) -0.08732(14) 0.49061(9) 0.0167(3) Uani d . 1 . N
  O1 0.34253(12) -0.01174(13) 0.40410(9) 0.0287(3) Uani d . 1 . O
  O2 0.37074(10) -0.23752(12) 0.50055(9) 0.0210(3) Uani d . 1 . O
  O3 0.40975(11) 0.23485(12) 0.54175(9) 0.0238(3) Uani d . 1 . O
  O4 0.35779(10) 0.20320(13) 0.68102(9) 0.0249(3) Uani d . 1 . O
  H1 0.5000 0.5974(13) 0.2500 0.052(9) Uiso d SD 1 . H
  H2A 0.4296(18) 0.6069(15) 0.3841(16) 0.037(5) Uiso d D 1 . H
  H2B 0.3242(15) 0.464(2)  0.3783(16) 0.036(5) Uiso d D 1 . H
  H3A 0.3385(17) 0.206(2)  0.3089(15) 0.036(5) Uiso d D 1 . H
  H3B 0.3914(18) 0.188(2)  0.2077(12) 0.032(5) 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
  C1 0.0153(6) 0.0135(6) 0.0130(6) 0.0020(5) 0.0066(5) 0.0019(5)
  N1 0.0352(10) 0.0093(7) 0.0305(9) 0.000 0.0260(8) 0.000
  N2 0.0218(6) 0.0138(6) 0.0197(6) -0.0017(4) 0.0136(5) -0.0029(4)
  N3 0.0207(6) 0.0144(6) 0.0212(6) -0.0038(4) 0.0124(5) -0.0047(4)
  N4 0.0163(5) 0.0147(6) 0.0174(5) -0.0017(4) 0.0074(4) 0.0006(4)
  N5 0.0259(6) 0.0121(6) 0.0183(6) -0.0033(4) 0.0128(5) -0.0007(4)
  N6 0.0182(6) 0.0159(6) 0.0163(5) -0.0031(4) 0.0079(4) -0.0008(4)
  O1 0.0455(7) 0.0257(6) 0.0158(5) -0.0045(5) 0.0146(5) 0.0020(4)
  O2 0.0251(5) 0.0135(5) 0.0264(5) -0.0015(4) 0.0134(4) -0.0024(4)
  O3 0.0314(6) 0.0172(5) 0.0261(5) -0.0079(4) 0.0158(5) 0.0018(4)
  O4 0.0326(6) 0.0212(6) 0.0269(6) -0.0029(4) 0.0188(5) -0.0075(4)
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
  C1 N3 . 1.314(2) ?
  C1 N2 . 1.320(2) ?
  C1 N1 . 1.3720(14) ?
  N1 C1 2_655 1.3720(14) ?
  N4 O3 . 1.2339(15) ?
  N4 O4 . 1.2490(15) ?
  N4 N5 . 1.361(2) ?
  N5 N6 . 1.3982(15) ?
  N6 O1 . 1.2240(14) ?
  N6 O2 . 1.234(2) ?