#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300019.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_2300019
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1334
_journal_page_last               1341
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'C4 H18 N22 O16'
_chemical_formula_weight         630.40
_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                 115.8060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8959(6)
_cell_length_b                   8.1349(4)
_cell_length_c                   13.0359(5)
_cell_measurement_temperature    298.0(10)
_cell_volume                     1135.70(9)
_diffrn_ambient_temperature      298.0(10)
_exptl_crystal_density_diffrn    1.843
_refine_ls_R_factor_obs          0.0467
_refine_ls_wR_factor_obs         0.1302
_[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               2300019
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 0.0274(8) 0.0276(8) 0.0221(8) 0.0034(7) 0.0122(6) 0.0022(6)
N1 0.0556(15) 0.0217(10) 0.0513(14) 0.000 0.0412(13) 0.000
N2 0.0416(9) 0.0310(8) 0.0358(9) -0.0034(7) 0.0259(7) -0.0054(6)
N3 0.0373(9) 0.0317(9) 0.0383(9) -0.0087(7) 0.0221(7) -0.0090(6)
N4 0.0297(8) 0.0300(8) 0.0362(9) -0.0044(6) 0.0140(7) 0.0000(6)
N5 0.0476(10) 0.0273(8) 0.0319(8) -0.0065(7) 0.0212(7) -0.0005(6)
N6 0.0339(8) 0.0369(9) 0.0292(8) -0.0079(7) 0.0141(7) -0.0022(6)
O1 0.0975(15) 0.0567(11) 0.0282(8) -0.0141(9) 0.0253(9) 0.0014(7)
O2 0.0477(9) 0.0333(8) 0.0539(9) -0.0029(6) 0.0256(8) -0.0073(6)
O3 0.0616(10) 0.0378(8) 0.0521(9) -0.0180(7) 0.0307(8) 0.0020(6)
O4 0.0670(11) 0.0469(9) 0.0562(10) -0.0091(8) 0.0391(9) -0.0177(7)
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 0.4250(2) 0.4038(2) 0.29249(13) 0.0252(4) Uani d . 1 . C
N1 0.5000 0.4751(3) 0.2500 0.0364(6) Uani d SD 1 . N
N2 0.3928(2) 0.4985(2) 0.35731(13) 0.0329(4) Uani d D 1 . N
N3 0.38592(15) 0.2525(2) 0.26903(14) 0.0337(4) Uani d D 1 . N
N4 0.37446(14) 0.1479(2) 0.59986(13) 0.0321(4) Uani d . 1 . N
N5 0.3531(2) -0.0156(2) 0.58697(13) 0.0342(4) Uani d . 1 . N
N6 0.35553(14) -0.0859(2) 0.49067(12) 0.0332(4) Uani d . 1 . N
O1 0.3375(2) -0.0107(2) 0.40464(13) 0.0615(6) Uani d . 1 . O
O2 0.36998(14) -0.2354(2) 0.50037(13) 0.0437(4) Uani d . 1 . O
O3 0.4101(2) 0.2337(2) 0.54249(14) 0.0484(5) Uani d . 1 . O
O4 0.3587(2) 0.2041(2) 0.68129(14) 0.0523(5) Uani d . 1 . O
H1 0.5000 0.5980(13) 0.2500 0.084(13) Uiso d SD 1 . H
H2A 0.429(2) 0.6100(17) 0.382(2) 0.059(7) Uiso d D 1 . H
H2B 0.3256(17) 0.461(3) 0.378(2) 0.050(7) Uiso d D 1 . H
H3A 0.342(2) 0.207(3) 0.313(2) 0.073(9) Uiso d D 1 . H
H3B 0.395(3) 0.190(3) 0.2080(17) 0.069(8) 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 . 1.305(2) ?
C1 N2 . 1.318(2) ?
C1 N1 . 1.367(2) ?
N1 C1 2_655 1.367(2) ?
N4 O3 . 1.225(2) ?
N4 O4 . 1.243(2) ?
N4 N5 . 1.350(2) ?
N5 N6 . 1.392(2) ?
N6 O1 . 1.212(2) ?
N6 O2 . 1.227(2) ?