#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300017.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_2300017
_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                 116.6390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7973(4)
_cell_length_b                   8.1492(3)
_cell_length_c                   13.0286(3)
_cell_measurement_temperature    200.0(10)
_cell_volume                     1119.59(6)
_diffrn_ambient_temperature      200.0(10)
_exptl_crystal_density_diffrn    1.870
_refine_ls_R_factor_obs          0.0421
_refine_ls_wR_factor_obs         0.1190
_[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               2300017
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 0.0186(7) 0.0164(7) 0.0165(6) 0.0014(5) 0.0085(5) 0.0016(5)
N1 0.0427(12) 0.0116(9) 0.0365(11) 0.000 0.0310(10) 0.000
N2 0.0274(7) 0.0173(7) 0.0249(7) -0.0023(5) 0.0173(6) -0.0044(5)
N3 0.0252(7) 0.0184(7) 0.0269(7) -0.0053(5) 0.0156(6) -0.0060(5)
N4 0.0197(6) 0.0175(7) 0.0233(7) -0.0029(5) 0.0092(5) 0.0005(5)
N5 0.0307(7) 0.0156(7) 0.0219(7) -0.0044(5) 0.0143(6) -0.0008(5)
N6 0.0225(7) 0.0207(7) 0.0209(6) -0.0044(5) 0.0100(5) -0.0009(5)
O1 0.0607(10) 0.0330(8) 0.0203(6) -0.0068(6) 0.0186(6) 0.0013(5)
O2 0.0307(7) 0.0179(6) 0.0352(7) -0.0019(5) 0.0171(5) -0.0035(4)
O3 0.0402(7) 0.0219(6) 0.0338(7) -0.0105(5) 0.0202(6) 0.0024(5)
O4 0.0410(7) 0.0266(7) 0.0361(7) -0.0047(5) 0.0241(6) -0.0100(5)
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 0.42418(14) 0.4042(2) 0.29208(12) 0.0169(3) Uani d . 1 . C
N1 0.5000 0.4753(2) 0.2500 0.0253(5) Uani d SD 1 . N
N2 0.39127(13) 0.4986(2) 0.35646(11) 0.0211(3) Uani d D 1 . N
N3 0.38439(13) 0.2522(2) 0.26813(12) 0.0220(3) Uani d D 1 . N
N4 0.37453(12) 0.1479(2) 0.59967(11) 0.0203(3) Uani d . 1 . N
N5 0.35415(14) -0.0164(2) 0.58702(11) 0.0218(3) Uani d . 1 . N
N6 0.35698(12) -0.0869(2) 0.49049(11) 0.0213(3) Uani d . 1 . N
O1 0.34102(15) -0.0115(2) 0.40423(10) 0.0378(4) Uani d . 1 . O
O2 0.37056(11) -0.23684(14) 0.50053(10) 0.0271(3) Uani d . 1 . O
O3 0.40996(13) 0.23445(15) 0.54201(11) 0.0306(3) Uani d . 1 . O
O4 0.35823(13) 0.2035(2) 0.68118(11) 0.0320(3) Uani d . 1 . O
H1 0.5000 0.5981(13) 0.2500 0.058(10) Uiso d SD 1 . H
H2A 0.432(2) 0.6069(16) 0.3850(18) 0.042(6) Uiso d D 1 . H
H2B 0.3234(16) 0.465(3) 0.3774(19) 0.044(6) Uiso d D 1 . H
H3A 0.341(2) 0.203(3) 0.3109(17) 0.046(6) Uiso d D 1 . H
H3B 0.392(2) 0.187(2) 0.2079(14) 0.038(6) 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 . 1.311(2) ?
C1 N2 . 1.319(2) ?
C1 N1 . 1.370(2) ?
N1 C1 2_655 1.370(2) ?
N4 O3 . 1.232(2) ?
N4 O4 . 1.246(2) ?
N4 N5 . 1.357(2) ?
N5 N6 . 1.397(2) ?
N6 O1 . 1.219(2) ?
N6 O2 . 1.232(2) ?