#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100159.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_7100159
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            'C12 H8 Ag F3 N2 O4 S'
_chemical_formula_weight         441.13
_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                88.633(3)
_cell_angle_beta                 70.997(2)
_cell_angle_gamma                64.430(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1591(13)
_cell_length_b                   9.2888(13)
_cell_length_c                   10.1933(14)
_cell_measurement_temperature    293(2)
_cell_volume                     732.69(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.000
_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               7100159
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 0.40869(3) 0.44650(3) 0.29600(2) 0.04560(13) Uani 1 1 d . . .
N1 N 0.3806(3) 0.2187(3) 0.3406(3) 0.0359(6) Uani 1 1 d . . .
N2 N 0.6221(4) 0.3612(3) -0.1567(3) 0.0412(6) Uani 1 1 d . . .
C1 C 0.2404(5) 0.2334(5) 0.4483(3) 0.0471(8) Uani 1 1 d . . .
H1A H 0.1557 0.3362 0.4913 0.056 Uiso 1 1 calc R . .
C2 C 0.2170(6) 0.1028(6) 0.4978(4) 0.0596(11) Uani 1 1 d . . .
H2A H 0.1167 0.1179 0.5707 0.071 Uiso 1 1 calc R . .
C3 C 0.3436(6) -0.0502(6) 0.4382(4) 0.0620(11) Uani 1 1 d . . .
H3A H 0.3307 -0.1401 0.4702 0.074 Uiso 1 1 calc R . .
C4 C 0.4905(5) -0.0674(5) 0.3297(4) 0.0495(9) Uani 1 1 d . . .
H4A H 0.5798 -0.1693 0.2893 0.059 Uiso 1 1 calc R . .
C5 C 0.5026(4) 0.0684(4) 0.2825(3) 0.0355(7) Uani 1 1 d . . .
C6 C 0.6600(5) 0.0463(4) 0.1601(3) 0.0399(7) Uani 1 1 d . . .
C7 C 0.4892(5) 0.3302(4) -0.0860(3) 0.0420(8) Uani 1 1 d . . .
H7A H 0.3894 0.3767 -0.1084 0.050 Uiso 1 1 calc R . .
C8 C 0.4939(4) 0.2323(4) 0.0187(3) 0.0393(7) Uani 1 1 d . . .
H8A H 0.3981 0.2157 0.0663 0.047 Uiso 1 1 calc R . .
C9 C 0.6412(4) 0.1598(4) 0.0516(3) 0.0359(7) Uani 1 1 d . . .
C10 C 0.7818(4) 0.1872(4) -0.0231(4) 0.0451(8) Uani 1 1 d . . .
H10A H 0.8844 0.1387 -0.0049 0.054 Uiso 1 1 calc R . .
C11 C 0.7653(5) 0.2880(5) -0.1249(4) 0.0480(8) Uani 1 1 d . . .
H11A H 0.8597 0.3059 -0.1743 0.058 Uiso 1 1 calc R . .
O1 O 0.7982(4) -0.0676(3) 0.1437(3) 0.0622(7) Uani 1 1 d . . .
S1 S 0.23020(11) 0.60949(11) 0.64645(8) 0.0397(2) Uani 1 1 d . . .
O2 O 0.1825(3) 0.6325(4) 0.5239(2) 0.0560(7) Uani 1 1 d . . .
O3 O 0.2638(4) 0.7318(5) 0.6935(3) 0.0745(10) Uani 1 1 d . . .
O4 O 0.3556(4) 0.4490(4) 0.6459(4) 0.0821(10) Uani 1 1 d . . .
C12 C 0.0351(5) 0.6296(6) 0.7855(4) 0.0583(11) Uani 1 1 d . . .
F1 F 0.0614(4) 0.6025(4) 0.9061(2) 0.0862(9) Uani 1 1 d . . .
F2 F -0.0927(3) 0.7772(4) 0.8064(3) 0.0940(9) Uani 1 1 d . . .
F3 F -0.0223(4) 0.5322(5) 0.7544(3) 0.0995(11) Uani 1 1 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 N2 2.234(3) 2_665 ?
Ag1 N1 2.258(3) . ?
Ag1 O2 2.577(3) . ?
N1 C1 1.345(4) . ?
N1 C5 1.345(4) . ?
N2 C11 1.336(5) . ?
N2 C7 1.344(4) . ?
N2 Ag1 2.234(3) 2_665 ?
C1 C2 1.377(5) . ?
C2 C3 1.376(7) . ?
C3 C4 1.383(6) . ?
C4 C5 1.376(5) . ?
C5 C6 1.504(5) . ?
C6 O1 1.210(4) . ?
C6 C9 1.509(4) . ?
C7 C8 1.384(5) . ?
C8 C9 1.373(5) . ?
C9 C10 1.392(4) . ?
C10 C11 1.382(5) . ?
S1 O3 1.428(3) . ?
S1 O4 1.435(3) . ?
S1 O2 1.435(3) . ?
S1 C12 1.820(4) . ?
C12 F3 1.315(5) . ?
C12 F1 1.326(4) . ?
C12 F2 1.327(6) . ?
