#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300612.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_4300612
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051659e
_journal_year                    2006
_chemical_formula_sum            'C11 H14 Ag F3 N4 O3 S'
_chemical_formula_weight         447.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.135(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6871(7)
_cell_length_b                   25.806(2)
_cell_length_c                   9.3785(8)
_cell_measurement_temperature    110(2)
_cell_volume                     1617.3(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.837
_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      'P 21/c'
_cod_database_code               4300612
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.35471(3) 0.561919(7) 0.481672(17) 0.01918(6) Uani 1 1 d . . .
S1 S 0.08765(9) 0.35204(2) 0.86928(6) 0.02131(13) Uani 1 1 d . . .
O1 O 0.1609(3) 0.39195(7) 0.7766(2) 0.0391(5) Uani 1 1 d . . .
O2 O 0.1419(3) 0.35879(10) 1.0168(2) 0.0492(6) Uani 1 1 d . . .
O3 O -0.1165(2) 0.33644(7) 0.83875(19) 0.0260(4) Uani 1 1 d . . .
N1 N 0.3184(3) 0.55658(7) 0.70890(18) 0.0154(4) Uani 1 1 d . . .
N2 N 0.3895(3) 0.57782(8) 1.25737(19) 0.0150(4) Uani 1 1 d . . .
H1 H 0.515(4) 0.5808(10) 1.241(3) 0.018 Uiso 1 1 d . . .
H2 H 0.334(4) 0.6070(10) 1.243(3) 0.018 Uiso 1 1 d . . .
N3 N 0.6219(4) 0.32053(9) 0.4744(2) 0.0343(6) Uani 1 1 d . . .
N4 N 0.2072(3) 0.46225(9) 0.4413(2) 0.0275(5) Uani 1 1 d . . .
C1 C 0.2921(3) 0.53870(9) 1.1652(2) 0.0143(4) Uani 1 1 d . . .
H1A H 0.1487 0.5373 1.1877 0.017 Uiso 1 1 calc R . .
H1B H 0.3509 0.5045 1.1900 0.017 Uiso 1 1 calc R . .
C2 C 0.3061(3) 0.54644(8) 1.0053(2) 0.0130(4) Uani 1 1 d . . .
C3 C 0.3904(3) 0.58968(9) 0.9447(2) 0.0163(5) Uani 1 1 d . . .
H3 H 0.4457 0.6165 1.0031 0.020 Uiso 1 1 calc R . .
C4 C 0.3930(3) 0.59333(9) 0.7971(2) 0.0173(5) Uani 1 1 d . . .
H4 H 0.4506 0.6233 0.7565 0.021 Uiso 1 1 calc R . .
C5 C 0.2305(3) 0.50797(8) 0.9144(2) 0.0136(4) Uani 1 1 d . . .
H5 H 0.1744 0.4773 0.9524 0.016 Uiso 1 1 calc R . .
C6 C 0.2375(3) 0.51460(9) 0.7684(2) 0.0150(4) Uani 1 1 d . . .
H6 H 0.1828 0.4883 0.7077 0.018 Uiso 1 1 calc R . .
C7 C 0.2298(4) 0.29556(10) 0.8182(3) 0.0250(5) Uani 1 1 d . . .
C8 C 0.6592(4) 0.28425(10) 0.5393(3) 0.0253(6) Uani 1 1 d . . .
C9 C 0.7059(5) 0.23761(10) 0.6219(3) 0.0323(6) Uani 1 1 d . . .
H9A H 0.7750 0.2472 0.7120 0.048 Uiso 1 1 calc R . .
H9B H 0.7924 0.2150 0.5672 0.048 Uiso 1 1 calc R . .
H9C H 0.5816 0.2193 0.6418 0.048 Uiso 1 1 calc R . .
C10 C 0.1649(3) 0.42043(10) 0.4163(2) 0.0197(5) Uani 1 1 d . . .
C11 C 0.1144(4) 0.36685(10) 0.3837(3) 0.0332(6) Uani 1 1 d . . .
H11A H 0.1017 0.3623 0.2801 0.050 Uiso 1 1 calc R . .
H11B H -0.0127 0.3580 0.4265 0.050 Uiso 1 1 calc R . .
H11C H 0.2202 0.3441 0.4227 0.050 Uiso 1 1 calc R . .
F1 F 0.1985(3) 0.28374(7) 0.68204(17) 0.0461(5) Uani 1 1 d . . .
F2 F 0.1793(3) 0.25425(6) 0.8939(2) 0.0538(5) Uani 1 1 d . . .
F3 F 0.4268(2) 0.30324(6) 0.83940(18) 0.0376(4) 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 N1 2.1583(17) . ?
Ag1 N2 2.1642(18) 1_554 ?
S1 O2 1.428(2) . ?
S1 O3 1.4419(17) . ?
S1 O1 1.4447(19) . ?
S1 C7 1.814(3) . ?
N1 C6 1.342(3) . ?
N1 C4 1.343(3) . ?
N2 C1 1.466(3) . ?
N2 Ag1 2.1642(18) 1_556 ?
N2 H1 0.86(3) . ?
N2 H2 0.85(3) . ?
N3 C8 1.139(3) . ?
N4 C10 1.138(3) . ?
C1 C2 1.518(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.382(3) . ?
C2 C5 1.392(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 F1 1.322(3) . ?
C7 F2 1.332(3) . ?
C7 F3 1.339(3) . ?
C8 C9 1.458(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.453(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
