#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100342.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_8100342
loop_
_publ_author_name
'Zhu, Hai-Liang'
'Wang, Xian-Jiang'
'Sun, Xuan-Ju'
'Wang, Da-Qi'
_publ_section_title
;
Crystal structure of 1,2-diaminopropanesilver(I) 4-nitrobenzoate dihydrate, 
Ag(C₃H₆N₂H₆)(C₇H₃NO₄) · 2H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              249
_journal_page_last               250
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C10 H18 Ag N3 O6'
_chemical_formula_sum            'C10 H18 Ag N3 O6'
_chemical_formula_weight         384.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.505(5)
_cell_angle_beta                 78.789(4)
_cell_angle_gamma                82.023(4)
_cell_formula_units_Z            2
_cell_length_a                   7.139(2)
_cell_length_b                   7.509(2)
_cell_length_c                   14.007(4)
_cell_measurement_temperature    298(2)
_cell_volume                     717.8(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.777
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
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_original_formula_sum        'C10 H18 Ag1 N3 O6'
_cod_database_code               8100342
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.08961(4) 0.39630(4) 0.86104(2) 0.04988(15) Uani 1 2 i d . . .
N1 N 0.7907(4) 0.3784(4) 0.8756(2) 0.0381(7) Uani 1 2 i d D . .
N2 N 0.3843(4) 0.4365(5) 0.8469(3) 0.0409(7) Uani 1 2 i d . . .
N3 N 1.2132(6) 0.9037(5) 0.7892(3) 0.0590(9) Uani 1 2 i d . . .
O1 O 0.9511(5) 0.6871(5) 0.4215(2) 0.0695(9) Uani 1 2 i d . . .
O2 O 0.6818(5) 0.7207(7) 0.5135(3) 0.0925(13) Uani 1 2 i d . . .
O3 O 1.3866(4) 0.8477(4) 0.7854(2) 0.0530(7) Uani 1 2 i d . . .
O4 O 1.1152(4) 0.9926(5) 0.8515(2) 0.0648(9) Uani 1 2 i d . . .
O5 O 0.5732(4) 0.7166(4) 0.9411(2) 0.0469(6) Uani 1 2 i d D . .
O6 O 0.2259(4) 0.0290(5) 0.0220(2) 0.0565(8) Uani 1 2 i d D . .
C1 C 0.7298(5) 0.3610(5) 0.7833(3) 0.0393(8) Uani 1 2 i d D . .
C2 C 0.5253(5) 0.3104(6) 0.7969(3) 0.0400(8) Uani 1 2 i d . . .
C3 C 0.4791(7) 0.3035(7) 0.6966(4) 0.0552(11) Uani 1 2 i d D . .
C4 C 0.8524(5) 0.7246(5) 0.4966(3) 0.0374(8) Uani 1 2 i d . . .
C5 C 0.9438(5) 0.7747(5) 0.5707(3) 0.0407(8) Uani 1 2 i d . . .
C6 C 1.1398(6) 0.7617(6) 0.5573(3) 0.0469(10) Uani 1 2 i d . . .
C7 C 1.2249(6) 0.8044(6) 0.6278(3) 0.0476(10) Uani 1 2 i d . . .
C8 C 1.1168(5) 0.8622(5) 0.7108(3) 0.0359(8) Uani 1 2 i d . . .
C9 C 0.9181(5) 0.8765(5) 0.7218(3) 0.0403(8) Uani 1 2 i d . . .
C10 C 0.8303(5) 0.8320(5) 0.6522(3) 0.0412(9) Uani 1 2 i d . . .
H1 H 0.716(4) 0.468(3) 0.902(2) 0.033(10) Uiso 1 2 i d D . .
H2 H 0.760(5) 0.283(3) 0.9228(19) 0.030(10) Uiso 1 2 i d D . .
H3 H 0.405(6) 0.549(6) 0.811(3) 0.038(11) Uiso 1 2 i d . . .
H4 H 0.410(7) 0.435(6) 0.909(4) 0.058(13) Uiso 1 2 i d . . .
H5 H 0.814(5) 0.261(4) 0.759(3) 0.065(13) Uiso 1 2 i d D . .
H6 H 0.730(7) 0.478(3) 0.739(3) 0.060(13) Uiso 1 2 i d D . .
H7 H 0.501(6) 0.205(6) 0.844(3) 0.056(13) Uiso 1 2 i d . . .
H8 H 0.558(6) 0.208(5) 0.667(3) 0.070(15) Uiso 1 2 i d D . .
H9 H 0.485(5) 0.421(2) 0.6541(19) 0.019(8) Uiso 1 2 i d D . .
H10 H 0.343(2) 0.292(6) 0.707(4) 0.068(14) Uiso 1 2 i d D . .
H11 H 1.206(7) 0.724(6) 0.505(4) 0.065(14) Uiso 1 2 i d . . .
H12 H 1.356(7) 0.789(6) 0.614(3) 0.057(13) Uiso 1 2 i d . . .
H13 H 0.846(5) 0.903(5) 0.786(3) 0.039(10) Uiso 1 2 i d . . .
H14 H 0.699(6) 0.838(5) 0.660(3) 0.041(10) Uiso 1 2 i d . . .
H15 H 0.515(5) 0.769(5) 0.8902(19) 0.041(11) Uiso 1 2 i d D . .
H16 H 0.620(6) 0.810(4) 0.956(3) 0.062(13) Uiso 1 2 i d D . .
H17 H 0.108(3) 0.052(5) 0.056(3) 0.044(11) Uiso 1 2 i d D . .
H18 H 0.195(8) 0.030(7) -0.037(2) 0.081(17) Uiso 1 2 i d D . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.124(3) . ?
Ag1 N2 2.132(3) 1_655 ?
N1 C1 1.477(5) . ?
N2 C2 1.458(5) . ?
N2 Ag1 2.132(3) 1_455 ?
N3 O3 1.245(5) . ?
N3 O4 1.250(5) . ?
N3 C8 1.506(5) . ?
O1 C4 1.207(5) . ?
O2 C4 1.198(5) . ?
C1 C2 1.526(5) . ?
C2 C3 1.516(6) . ?
C4 C5 1.460(5) . ?
C5 C6 1.368(5) . ?
C5 C10 1.374(5) . ?
C6 C7 1.363(6) . ?
C7 C8 1.377(5) . ?
C8 C9 1.388(5) . ?
C9 C10 1.371(5) . ?
