#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:58:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179042 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300472.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_4300472
loop_
_publ_author_name
'Brisse, François'
'Mohamed Osman, Awaleh'
'Antonnella, Badia'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051357c
_journal_year                    2006
_chemical_formula_moiety         'C11 H11 Ag F3 O2 S, (H2 O1)'
_chemical_formula_sum            'C11 H13 Ag F3 O3 S'
_chemical_formula_weight         390.14
_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                 117.0880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1312(2)
_cell_length_b                   17.8749(2)
_cell_length_c                   8.80840(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2681.78(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.933
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (47 times).

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_database_code               4300472
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.391874(16) 0.028670(15) 0.17094(3) 0.01592(15) Uani 1 1 d . . .
OW3 O 0.5000 -0.0578(2) 0.2500 0.0221(9) Uani 1 2 d SD . .
H3 H 0.5032(13) -0.0853(9) 0.3273(15) 0.033 Uiso 1 1 d D . .
H3' H 0.492(4) -0.0862(9) 0.171(3) 0.033 Uiso 0.00 1 d PD . .
OW4 O 0.2240(4) 0.2162(4) -0.0027(17) 0.083(4) Uani 0.50 1 d PD . .
H4A H 0.2720(6) 0.220(2) 0.048(15) 0.124 Uiso 0.50 1 d PD . .
H4B H 0.2092(14) 0.258(3) -0.045(17) 0.124 Uiso 0.50 1 d PD . .
S2 S 0.33202(6) 0.03372(5) -0.15148(13) 0.0128(2) Uani 1 1 d . . .
O1 O 0.3851(3) 0.1667(2) 0.2049(5) 0.0493(12) Uani 1 1 d D . .
O2 O 0.4740(2) 0.11476(19) 0.4430(5) 0.0344(8) Uani 1 1 d . . .
C1 C 0.4361(3) 0.1681(3) 0.3530(6) 0.0239(9) Uani 1 1 d D . .
C2 C 0.4557(3) 0.2450(3) 0.4392(6) 0.0359(13) Uani 1 1 d D . .
C21 C 0.2337(2) 0.0003(2) -0.2323(5) 0.0174(8) Uani 1 1 d . . .
C22 C 0.2174(3) -0.0705(3) -0.3049(6) 0.0233(9) Uani 1 1 d . . .
H22 H 0.2569 -0.0984 -0.3165 0.028 Uiso 1 1 calc R . .
C23 C 0.1421(3) -0.1001(3) -0.3606(7) 0.0310(11) Uani 1 1 d . . .
H23 H 0.1307 -0.1487 -0.4095 0.037 Uiso 1 1 calc R . .
C24 C 0.0846(3) -0.0598(3) -0.3455(7) 0.0360(12) Uani 1 1 d . . .
H24 H 0.0336 -0.0806 -0.3831 0.043 Uiso 1 1 calc R . .
C25 C 0.1011(3) 0.0116(4) -0.2750(9) 0.0402(13) Uani 1 1 d . . .
H25 H 0.0610 0.0398 -0.2663 0.048 Uiso 1 1 calc R . .
C26 C 0.1760(3) 0.0419(3) -0.2169(7) 0.0297(11) Uani 1 1 d . . .
H26 H 0.1875 0.0904 -0.1674 0.036 Uiso 1 1 calc R . .
C27 C 0.3214(3) 0.1336(2) -0.1972(5) 0.0179(8) Uani 1 1 d . . .
H27A H 0.2915 0.1560 -0.1418 0.021 Uiso 1 1 calc R . .
H27B H 0.3742 0.1567 -0.1453 0.021 Uiso 1 1 calc R . .
C28 C 0.2805(3) 0.1532(2) -0.3853(5) 0.0197(8) Uani 1 1 d . . .
H28A H 0.2281 0.1293 -0.4402 0.024 Uiso 1 1 calc R . .
H28B H 0.3115 0.1341 -0.4415 0.024 Uiso 1 1 calc R . .
C29 C 0.2717(3) 0.2384(2) -0.4066(6) 0.0224(9) Uani 1 1 d . . .
H29A H 0.2427 0.2572 -0.3456 0.027 Uiso 1 1 calc R . .
H29B H 0.3245 0.2617 -0.3540 0.027 Uiso 1 1 calc R . .
F1 F 0.5184(9) 0.2739(9) 0.419(3) 0.044(3) Uani 0.20 1 d PD A 1
F5 F 0.3988(10) 0.2943(9) 0.383(2) 0.044(3) Uani 0.20 1 d PD A 1
F9 F 0.4829(11) 0.2388(9) 0.6080(14) 0.044(3) Uani 0.20 1 d PD A 1
F2 F 0.4852(8) 0.2894(6) 0.3382(16) 0.0397(19) Uani 0.28 1 d PD A 2
F6 F 0.3992(7) 0.2865(7) 0.432(2) 0.0397(19) Uani 0.28 1 d PD A 2
F10 F 0.5187(7) 0.2492(8) 0.5875(14) 0.0397(19) Uani 0.28 1 d PD A 2
F3 F 0.4408(13) 0.3004(7) 0.320(2) 0.034(4) Uani 0.14 1 d PD A 3
F7 F 0.4126(11) 0.2617(10) 0.519(3) 0.034(4) Uani 0.14 1 d PD A 3
F11 F 0.5312(8) 0.2529(12) 0.549(3) 0.034(4) Uani 0.14 1 d PD A 3
F4 F 0.4086(6) 0.2986(5) 0.3503(14) 0.0377(14) Uani 0.38 1 d PD A 4
F8 F 0.4351(6) 0.2356(5) 0.5810(12) 0.0377(14) Uani 0.38 1 d PD A 4
F12 F 0.5274(5) 0.2630(6) 0.5174(16) 0.0377(14) Uani 0.38 1 d PD A 4
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 OW3 2.417(2) . y
Ag1 O1 2.496(4) . y
Ag1 S2 2.5344(11) . y
Ag1 S2 2.5755(11) 6_556 y
OW3 Ag1 2.417(2) 2_655 y
OW3 H3 0.819(15) . y
OW4 OW4 1.551(15) 7 y
OW4 H4A 0.8201(14) . y
OW4 H4B 0.8200(13) . y
S2 C21 1.785(4) . y
S2 C27 1.821(4) . y
S2 Ag1 2.5755(11) 6 y
O1 C1 1.222(6) . y
O2 C1 1.241(6) . y
C1 C2 1.532(6) . y
C2 F12 1.265(9) . y
C2 F6 1.288(10) . y
C2 F4 1.303(9) . y
C2 F5 1.308(12) . y
C2 F10 1.316(10) . y
C2 F11 1.330(12) . y
C2 F7 1.336(13) . y
C2 F9 1.338(11) . y
C2 F3 1.372(12) . y
C2 F1 1.389(12) . y
C2 F8 1.482(9) . y
C2 F2 1.482(10) . y
C21 C26 1.387(7) . y
C21 C22 1.387(6) . y
C22 C23 1.396(7) . y
C22 H22 0.9500 . y
C23 C24 1.372(8) . y
C23 H23 0.9500 . y
C24 C25 1.391(10) . y
C24 H24 0.9500 . y
C25 C26 1.393(8) . y
C25 H25 0.9500 . y
C26 H26 0.9500 . y
C27 C28 1.517(6) . y
C27 H27A 0.9900 . y
C27 H27B 0.9900 . y
C28 C29 1.535(6) . y
C28 H28A 0.9900 . y
C28 H28B 0.9900 . y
C29 C29 1.525(8) 7_554 y
C29 H29A 0.9900 . y
C29 H29B 0.9900 . y
