#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/00/2300018.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_2300018
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1334
_journal_page_last               1341
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'C2 H9 N11 O8'
_chemical_formula_weight         315.20
_chemical_name_common            'biguanidinium bis-dinitramide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.2250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8391(9)
_cell_length_b                   8.1392(6)
_cell_length_c                   13.0265(10)
_cell_measurement_temperature    250.0(10)
_cell_volume                     1126.04(15)
_diffrn_ambient_temperature      250.0(10)
_exptl_crystal_density_diffrn    1.859
_refine_ls_R_factor_obs          0.0456
_refine_ls_wR_factor_obs         0.1287
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2300018
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'
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 0.0244(7) 0.0213(7) 0.0189(7) 0.0027(6) 0.0110(6) 0.0022(5)
N1 0.0500(13) 0.0156(9) 0.0454(12) 0.000 0.0378(11) 0.000
N2 0.0353(7) 0.0236(7) 0.0301(7) -0.0023(6) 0.0221(6) -0.0051(5)
N3 0.0320(8) 0.0236(8) 0.0329(8) -0.0070(5) 0.0198(7) -0.0077(5)
N4 0.0259(7) 0.0226(7) 0.0295(7) -0.0040(5) 0.0128(6) -0.0003(5)
N5 0.0402(8) 0.0213(7) 0.0270(7) -0.0062(6) 0.0185(6) -0.0013(5)
N6 0.0294(7) 0.0282(8) 0.0241(7) -0.0064(6) 0.0127(6) -0.0017(5)
O1 0.0785(11) 0.0436(9) 0.0242(7) -0.0098(7) 0.0223(7) 0.0015(5)
O2 0.0398(7) 0.0248(7) 0.0435(8) -0.0021(5) 0.0212(6) -0.0051(5)
O3 0.0515(8) 0.0288(7) 0.0426(8) -0.0140(6) 0.0261(7) 0.0026(5)
O4 0.0534(8) 0.0360(8) 0.0457(8) -0.0069(6) 0.0315(7) -0.0138(6)
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 0.42459(14) 0.4041(2) 0.29229(12) 0.0210(3) Uani d . 1 . C
N1 0.5000 0.4751(2) 0.2500 0.0309(5) Uani d SD 1 . N
N2 0.39198(14) 0.4987(2) 0.35683(12) 0.0269(4) Uani d D 1 . N
N3 0.38501(13) 0.2526(2) 0.26843(12) 0.0275(4) Uani d D 1 . N
N4 0.37436(12) 0.1478(2) 0.59969(12) 0.0258(4) Uani d . 1 . N
N5 0.35366(14) -0.0160(2) 0.58704(12) 0.0281(4) Uani d . 1 . N
N6 0.35626(12) -0.0866(2) 0.49072(11) 0.0269(4) Uani d . 1 . N
O1 0.3393(2) -0.0110(2) 0.40435(11) 0.0489(5) Uani d . 1 . O
O2 0.37022(12) -0.23616(15) 0.50034(11) 0.0350(4) Uani d . 1 . O
O3 0.40998(14) 0.23416(15) 0.54227(12) 0.0391(4) Uani d . 1 . O
O4 0.35841(14) 0.2039(2) 0.68119(12) 0.0415(4) Uani d . 1 . O
H1 0.5000 0.5981(13) 0.2500 0.070(11) Uiso d SD 1 . H
H2A 0.4291(19) 0.6095(15) 0.3813(18) 0.044(6) Uiso d D 1 . H
H2B 0.3261(15) 0.465(2) 0.3796(17) 0.041(6) Uiso d D 1 . H
H3A 0.344(2) 0.201(3) 0.3127(17) 0.049(6) Uiso d D 1 . H
H3B 0.395(2) 0.186(3) 0.2099(16) 0.060(7) 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
C1 N3 . 1.307(2) ?
C1 N2 . 1.317(2) ?
C1 N1 . 1.367(2) ?
N1 C1 2_655 1.367(2) ?
N4 O3 . 1.229(2) ?
N4 O4 . 1.244(2) ?
N4 N5 . 1.352(2) ?
N5 N6 . 1.393(2) ?
N6 O1 . 1.218(2) ?
N6 O2 . 1.228(2) ?