#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:30:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180104 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100202.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_7100202
loop_
_publ_author_name
'T. C. W. Mak'
'Xu-Dong Chen'
'Miao Du'
_publ_section_title
;
Controlled Generation of Heterochiral or Homochiral
Coordination Polymer: Helical Conformational Polymorphs and
Argentophilicity-Induced Spontaneous Resolution
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b507363d
_journal_year                    2005
_chemical_formula_sum            'C12 H8 Ag F3 N2 O4 S'
_chemical_formula_weight         441.13
_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                 105.1650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5431(6)
_cell_length_b                   12.4438(8)
_cell_length_c                   13.3198(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1526.68(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.919
_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               7100202
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 0.46530(5) 0.33000(3) 0.06142(3) 0.05864(19) Uani 1 1 d . . .
S1 S 0.73556(17) 0.71893(12) 0.25703(12) 0.0640(4) Uani 1 1 d . . .
N1 N 0.3508(5) 0.4795(3) 0.0642(3) 0.0514(10) Uani 1 1 d . . .
N2 N 0.4111(4) 0.6848(3) 0.4468(3) 0.0442(8) Uani 1 1 d . . .
C1 C 0.2475(8) 0.5133(5) -0.0192(4) 0.0677(15) Uani 1 1 d . . .
H1A H 0.2315 0.4743 -0.0807 0.081 Uiso 1 1 calc R . .
C2 C 0.1650(8) 0.6030(5) -0.0170(4) 0.0761(18) Uani 1 1 d . . .
H2A H 0.0944 0.6240 -0.0761 0.091 Uiso 1 1 calc R . .
C3 C 0.1875(7) 0.6614(4) 0.0731(4) 0.0586(13) Uani 1 1 d . . .
H3A H 0.1342 0.7235 0.0756 0.070 Uiso 1 1 calc R . .
C4 C 0.2909(5) 0.6263(4) 0.1603(3) 0.0425(9) Uani 1 1 d . . .
C5 C 0.3690(5) 0.5351(4) 0.1517(4) 0.0468(10) Uani 1 1 d . . .
H5A H 0.4382 0.5113 0.2104 0.056 Uiso 1 1 calc R . .
C6 C 0.3223(5) 0.6909(4) 0.2593(4) 0.0449(10) Uani 1 1 d . . .
C7 C 0.3386(5) 0.6320(4) 0.3599(3) 0.0408(9) Uani 1 1 d . . .
C8 C 0.2723(5) 0.5346(4) 0.3643(4) 0.0465(10) Uani 1 1 d . . .
H8A H 0.2261 0.4989 0.3033 0.056 Uiso 1 1 calc R . .
C9 C 0.2747(6) 0.4897(4) 0.4605(4) 0.0556(12) Uani 1 1 d . . .
H9A H 0.2300 0.4241 0.4649 0.067 Uiso 1 1 calc R . .
C10 C 0.3446(6) 0.5449(4) 0.5488(4) 0.0540(12) Uani 1 1 d . . .
H10A H 0.3457 0.5181 0.6142 0.065 Uiso 1 1 calc R . .
C11 C 0.4127(6) 0.6398(4) 0.5391(4) 0.0503(11) Uani 1 1 d . . .
H11A H 0.4628 0.6749 0.5994 0.060 Uiso 1 1 calc R . .
C12 C 0.9044(8) 0.6508(7) 0.3023(5) 0.086(2) Uani 1 1 d D . .
O1 O 0.3269(5) 0.7871(3) 0.2561(3) 0.0581(9) Uani 1 1 d . . .
O2 O 0.6968(8) 0.7032(7) 0.1490(5) 0.144(3) Uani 1 1 d . . .
O3 O 0.7727(13) 0.8275(4) 0.2846(7) 0.165(4) Uani 1 1 d . . .
O4 O 0.6506(8) 0.6745(6) 0.3187(8) 0.142(3) Uani 1 1 d . . .
F1 F 0.9956(7) 0.6774(9) 0.2535(8) 0.226(5) Uani 1 1 d D . .
F2 F 0.8883(8) 0.5467(5) 0.2864(6) 0.171(3) Uani 1 1 d D . .
F3 F 0.9582(8) 0.6606(5) 0.4015(5) 0.153(3) Uani 1 1 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 N1 2.163(4) . ?
Ag1 N2 2.176(4) 2_645 ?
S1 O2 1.403(6) . ?
S1 O4 1.409(7) . ?
S1 O3 1.420(7) . ?
S1 C12 1.780(8) . ?
N1 C5 1.327(6) . ?
N1 C1 1.345(7) . ?
N2 C11 1.347(6) . ?
N2 C7 1.354(6) . ?
N2 Ag1 2.176(4) 2_655 ?
C1 C2 1.370(9) . ?
C2 C3 1.372(8) . ?
C3 C4 1.383(7) . ?
C4 C5 1.379(6) . ?
C4 C6 1.506(6) . ?
C6 O1 1.198(6) . ?
C6 C7 1.499(6) . ?
C7 C8 1.375(6) . ?
C8 C9 1.392(7) . ?
C9 C10 1.374(8) . ?
C10 C11 1.370(7) . ?
C12 F1 1.260(8) . ?
C12 F3 1.293(8) . ?
C12 F2 1.315(9) . ?
