#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100158.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_7100158
loop_
_publ_author_name
'T. C. W. Mak'
'Xu-Dong Chen'
_publ_section_title
;
Order of coordinating ability of polyatomic monoanions
established from their interaction with a disilver(I) metallacyclophane
skeleton
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505919d
_journal_year                    2005
_chemical_formula_sum            'C13 H8 Ag F3 N2 O3'
_chemical_formula_weight         405.08
_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                90.692(5)
_cell_angle_beta                 93.506(5)
_cell_angle_gamma                112.214(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7108(17)
_cell_length_b                   9.253(2)
_cell_length_c                   10.785(2)
_cell_measurement_temperature    293(2)
_cell_volume                     710.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.893
_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_database_code               7100158
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.12795(5) 0.44623(4) 0.08943(3) 0.04941(17) Uani 1 1 d . . .
N1 N 0.0832(6) 0.3394(5) 0.2842(4) 0.0471(9) Uani 1 1 d . . .
N2 N 0.7157(5) 0.5528(5) 0.0831(4) 0.0439(9) Uani 1 1 d . . .
C1 C -0.0791(8) 0.2206(7) 0.2969(5) 0.0599(14) Uani 1 1 d . . .
H1A H -0.1476 0.1664 0.2255 0.072 Uiso 1 1 calc R . .
C2 C -0.1506(9) 0.1738(8) 0.4096(6) 0.0733(17) Uani 1 1 d . . .
H2A H -0.2634 0.0889 0.4140 0.088 Uiso 1 1 calc R . .
C3 C -0.0534(9) 0.2539(9) 0.5149(6) 0.082(2) Uani 1 1 d . . .
H3A H -0.1005 0.2264 0.5922 0.098 Uiso 1 1 calc R . .
C4 C 0.1140(9) 0.3751(8) 0.5050(5) 0.0697(17) Uani 1 1 d . . .
H4A H 0.1827 0.4306 0.5760 0.084 Uiso 1 1 calc R . .
C5 C 0.1814(7) 0.4151(6) 0.3892(4) 0.0489(12) Uani 1 1 d . . .
C6 C 0.3644(7) 0.5468(6) 0.3776(5) 0.0505(12) Uani 1 1 d . . .
C7 C 0.6157(7) 0.4197(6) 0.1360(5) 0.0456(11) Uani 1 1 d . . .
H7A H 0.6271 0.3280 0.1091 0.055 Uiso 1 1 calc R . .
C8 C 0.4966(6) 0.4111(6) 0.2285(4) 0.0456(11) Uani 1 1 d . . .
H8A H 0.4277 0.3155 0.2613 0.055 Uiso 1 1 calc R . .
C9 C 0.4813(6) 0.5468(5) 0.2716(4) 0.0407(10) Uani 1 1 d . . .
C10 C 0.5914(7) 0.6865(6) 0.2206(5) 0.0502(12) Uani 1 1 d . . .
H10A H 0.5899 0.7811 0.2495 0.060 Uiso 1 1 calc R . .
C11 C 0.7017(7) 0.6821(6) 0.1273(5) 0.0525(12) Uani 1 1 d . . .
H11A H 0.7716 0.7760 0.0925 0.063 Uiso 1 1 calc R . .
O1 O 0.4259(6) 0.6522(5) 0.4578(4) 0.0724(11) Uani 1 1 d . . .
C12 C 0.1910(6) 0.7922(6) 0.1101(5) 0.0458(11) Uani 1 1 d . A .
C13 C 0.2688(9) 0.9627(7) 0.1553(6) 0.0723(17) Uani 1 1 d D . .
O2 O 0.1545(5) 0.7727(5) -0.0030(4) 0.0731(11) Uani 1 1 d . . .
O3 O 0.1751(6) 0.6967(4) 0.1892(4) 0.0643(10) Uani 1 1 d . . .
F1 F 0.291(5) 0.988(2) 0.2732(10) 0.201(13) Uani 0.50 1 d PD A 1
F2 F 0.162(3) 1.035(2) 0.118(3) 0.157(7) Uani 0.50 1 d PD A 1
F3 F 0.426(3) 1.042(2) 0.113(3) 0.168(9) Uani 0.50 1 d PD A 1
F1' F 0.414(2) 0.9992(16) 0.231(2) 0.126(6) Uani 0.50 1 d PD A 2
F2' F 0.1408(17) 0.9888(15) 0.218(2) 0.113(4) Uani 0.50 1 d PD A 2
F3' F 0.306(4) 1.0615(14) 0.0706(13) 0.140(7) Uani 0.50 1 d PD A 2
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 N2 2.276(4) 2_665 ?
Ag1 N1 2.321(4) . ?
Ag1 O3 2.432(4) . ?
Ag1 O2 2.467(4) 2_565 ?
Ag1 Ag1 3.1096(9) 2_565 ?
N1 C1 1.333(7) . ?
N1 C5 1.350(6) . ?
N2 C11 1.327(6) . ?
N2 C7 1.338(6) . ?
N2 Ag1 2.276(4) 2_665 ?
C1 C2 1.371(8) . ?
C2 C3 1.362(10) . ?
C3 C4 1.364(9) . ?
C4 C5 1.383(7) . ?
C5 C6 1.489(7) . ?
C6 O1 1.227(6) . ?
C6 C9 1.498(6) . ?
C7 C8 1.379(7) . ?
C8 C9 1.383(7) . ?
C9 C10 1.393(7) . ?
C10 C11 1.366(7) . ?
C12 O3 1.214(6) . ?
C12 O2 1.230(6) . ?
C12 C13 1.523(8) . ?
C13 F3' 1.267(10) . ?
C13 F3 1.274(10) . ?
C13 F1' 1.277(10) . ?
C13 F1 1.278(11) . ?
C13 F2 1.294(11) . ?
C13 F2' 1.319(10) . ?
O2 Ag1 2.467(4) 2_565 ?
