data_2300014
_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  11.6824(3)
_cell_length_b  8.145
_cell_length_c  13.0023(3)
_cell_angle_alpha  90.00
_cell_angle_beta  117.4070(10)
_cell_angle_gamma  90.00
_cell_volume  1098.33(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  85.0(10)
_exptl_crystal_density_diffrn  1.906
_diffrn_ambient_temperature  85.0(10)
_refine_ls_R_factor_obs  0.0365
_refine_ls_wR_factor_obs  0.1053
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
  N6 0.35892(10) -0.08803(14) 0.49058(9) 0.0111(3) Uani d . 1 . N
  O2 0.37115(9) -0.23830(11) 0.50064(8) 0.0134(3) Uani d . 1 . O
  N5 0.35512(11) -0.01707(14) 0.58679(10) 0.0114(3) Uani d . 1 . N
  N4 0.37463(10) 0.14770(14) 0.59951(9) 0.0107(3) Uani d . 1 . N
  O4 0.35754(10) 0.20270(12) 0.68117(8) 0.0158(3) Uani d . 1 . O
  O3 0.40938(10) 0.23546(11) 0.54152(9) 0.0149(3) Uani d . 1 . O
  O1 0.34446(11) -0.01211(12) 0.40407(8) 0.0175(3) Uani d . 1 . O
  C1 0.42322(12) 0.4043(2) 0.29165(10) 0.0096(3) Uani d . 1 . C
  N3 0.38270(11) 0.25228(13) 0.26696(10) 0.0121(3) Uani d D 1 . N
  N2 0.38971(11) 0.49894(13) 0.35574(10) 0.0114(3) Uani d D 1 . N
  N1 0.5000 0.4759(2) 0.2500 0.0144(4) Uani d SD 1 . N
  H2B 0.3223(15) 0.465(2)  0.3763(16) 0.027(5) Uiso d D 1 . H
  H1 0.5000 0.5977(12) 0.2500 0.032(7) Uiso d SD 1 . H
  H3B 0.3897(18) 0.188(2)  0.2066(13) 0.027(5) Uiso d D 1 . H
  H2A 0.4295(18) 0.6075(15) 0.3855(16) 0.033(5) Uiso d D 1 . H
  H3A 0.3397(18) 0.203(2)  0.3097(15) 0.030(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
  N6 0.0117(5) 0.0121(6) 0.0085(5) -0.0020(4) 0.0037(4) -0.0010(4)
  O2 0.0161(5) 0.0088(5) 0.0149(5) -0.0006(3) 0.0068(4) -0.0011(3)
  N5 0.0172(6) 0.0091(6) 0.0091(5) -0.0017(4) 0.0071(5) -0.0012(4)
  N4 0.0104(5) 0.0113(6) 0.0090(5) -0.0007(4) 0.0031(4) 0.0004(4)
  O4 0.0210(6) 0.0155(5) 0.0131(5) -0.0011(4) 0.0097(4) -0.0044(4)
  O3 0.0201(5) 0.0121(5) 0.0132(5) -0.0044(4) 0.0081(4) 0.0023(3)
  O1 0.0272(6) 0.0172(5) 0.0076(5) -0.0024(4) 0.0075(4) 0.0017(4)
  C1 0.0106(6) 0.0118(6) 0.0051(5) 0.0021(5) 0.0023(5) 0.0019(4)
  N3 0.0143(6) 0.0112(6) 0.0117(6) -0.0020(4) 0.0067(5) -0.0030(4)
  N2 0.0147(6) 0.0106(6) 0.0109(6) -0.0009(4) 0.0076(5) -0.0020(4)
  N1 0.0239(9) 0.0084(7) 0.0185(8) 0.000 0.0162(7) 0.000
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
  N6 O1 . 1.2252(14) ?
  N6 O2 . 1.2322(15) ?
  N6 N5 . 1.3972(15) ?
  N5 N4 . 1.359(2) ?
  N4 O3 . 1.2354(14) ?
  N4 O4 . 1.2503(14) ?
  C1 N3 . 1.312(2) ?
  C1 N2 . 1.320(2) ?
  C1 N1 . 1.3729(14) ?
  N1 C1 2_655 1.3729(14) ?