#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100343.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_8100343
loop_
_publ_author_name
'Zhu, Hai-Liang'
'Zhang, Xian-Ming'
'Yu, Qi'
'Wang, Da-Qi'
_publ_section_title
;
Crystal structure of aqua-bis(4-nitrobenzoato)disilver(I), 
Ag₂(C₇H₄NO₄)₂(H₂O)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              251
_journal_page_last               252
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C7 H5 Ag N O4.50'
_chemical_formula_sum            'C7 H5 Ag N O4.5'
_chemical_formula_weight         282.99
_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                 104.646(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.164(6)
_cell_length_b                   6.4510(19)
_cell_length_c                   12.219(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1614.0(8)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.165
_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_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H5 Ag1 N1 O4.50'
_cod_database_code               8100343
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_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 0.5000 0.11959(7) 0.2500 0.0635(2) Uani 1 4 e d S . .
Ag2 Ag 0.5000 0.0000 0.0000 0.04420(17) Uani 1 4 b d S . .
N1 N 0.29490(18) 1.1294(6) -0.1631(3) 0.0471(9) Uani 1 8 f d . . .
O1 O 0.43862(15) 0.3607(5) 0.1283(2) 0.0534(8) Uani 1 8 f d . . .
O2 O 0.44685(15) 0.2749(4) -0.0445(2) 0.0471(7) Uani 1 8 f d . . .
O3 O 0.2618(2) 1.2179(6) -0.1117(3) 0.0855(13) Uani 1 8 f d . . .
O4 O 0.30332(17) 1.1913(5) -0.2517(3) 0.0624(9) Uani 1 8 f d . . .
O5 O 0.5000 -0.2103(11) 0.2500 0.101(2) Uani 1 4 e d SD . .
C1 C 0.42813(19) 0.3896(6) 0.0249(4) 0.0358(9) Uani 1 8 f d . . .
C2 C 0.39054(18) 0.5780(6) -0.0261(3) 0.0337(9) Uani 1 8 f d . . .
C3 C 0.3568(2) 0.6960(7) 0.0361(4) 0.0428(11) Uani 1 8 f d . . .
C4 C 0.3249(2) 0.8740(7) -0.0090(4) 0.0422(10) Uani 1 8 f d . . .
C5 C 0.32718(19) 0.9356(6) -0.1150(4) 0.0377(9) Uani 1 8 f d . . .
C6 C 0.3590(2) 0.8197(6) -0.1801(4) 0.0359(9) Uani 1 8 f d . . .
C7 C 0.38997(19) 0.6401(6) -0.1353(3) 0.0342(9) Uani 1 8 f d . . .
H1 H 0.357(2) 0.642(7) 0.103(4) 0.055(13) Uiso 1 8 f d . . .
H2 H 0.303(2) 0.949(7) 0.024(4) 0.049(13) Uiso 1 8 f d . . .
H3 H 0.359(2) 0.862(7) -0.252(4) 0.056(14) Uiso 1 8 f d . . .
H4 H 0.412(2) 0.546(7) -0.179(4) 0.063(15) Uiso 1 8 f d . . .
H5 H 0.515(4) -0.276(10) 0.318(3) 0.13(3) Uiso 1 8 f 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 O5 2.128(7) . ?
Ag1 O1 2.311(3) 2_655 ?
Ag1 O1 2.311(3) . ?
Ag1 Ag2 3.1507(9) . ?
Ag1 Ag2 3.1507(9) 2_655 ?
Ag2 O2 2.097(3) 5_655 ?
Ag2 O2 2.097(3) . ?
Ag2 Ag1 3.1507(9) 5_655 ?
N1 O3 1.197(4) . ?
N1 O4 1.209(5) . ?
N1 C5 1.474(5) . ?
O1 C1 1.240(5) . ?
O2 C1 1.262(5) . ?
C1 C2 1.499(6) . ?
C2 C7 1.390(5) . ?
C2 C3 1.394(6) . ?
C3 C4 1.374(6) . ?
C4 C5 1.367(6) . ?
C5 C6 1.385(6) . ?
C6 C7 1.374(5) . ?
