#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/7/7100202.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
_journal_name_full  'Chemical Communications'
_journal_year       2005
_publ_section_title
;
Controlled Generation of Heterochiral or Homochiral
Coordination Polymer: Helical Conformational Polymorphs and
Argentophilicity-Induced Spontaneous Resolution
;
loop_
_publ_author_name
'T. C. W. Mak'
'Xu-Dong Chen'
'Miao Du'
_chemical_formula_sum  'C12 H8 Ag F3 N2 O4 S'
_chemical_formula_weight   441.13
_symmetry_cell_setting   Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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'
_cell_length_a   9.5431(6)
_cell_length_b   12.4438(8)
_cell_length_c   13.3198(9)
_cell_angle_alpha  90.00
_cell_angle_beta   105.1650(10)
_cell_angle_gamma  90.00
_cell_volume   1526.68(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.919
_diffrn_ambient_temperature  293(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_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0784(3) 0.0477(2) 0.0562(3) 0.00244(16) 0.0288(2) 0.01354(18)
S1 0.0653(8) 0.0591(8) 0.0731(9) 0.0095(7) 0.0276(7) 0.0172(6)
N1 0.069(3) 0.045(2) 0.044(2) 0.0003(17) 0.0215(19) 0.0073(19)
N2 0.050(2) 0.0437(19) 0.042(2) 0.0013(15) 0.0180(16) 0.0026(16)
C1 0.099(4) 0.060(3) 0.039(3) -0.004(2) 0.008(3) 0.008(3)
C2 0.099(5) 0.070(4) 0.045(3) 0.003(3) -0.007(3) 0.020(3)
C3 0.067(3) 0.049(3) 0.053(3) 0.004(2) 0.005(2) 0.014(2)
C4 0.049(2) 0.041(2) 0.038(2) 0.0041(18) 0.0147(18) 0.0041(19)
C5 0.054(3) 0.046(2) 0.042(2) 0.0036(19) 0.0144(19) 0.007(2)
C6 0.049(3) 0.046(2) 0.043(2) 0.0002(19) 0.0168(19) 0.0057(19)
C7 0.044(2) 0.041(2) 0.041(2) 0.0040(18) 0.0184(18) 0.0089(18)
C8 0.052(3) 0.041(2) 0.048(2) 0.0008(19) 0.017(2) -0.0009(19)
C9 0.059(3) 0.048(3) 0.065(3) 0.011(2) 0.026(2) -0.003(2)
C10 0.067(3) 0.058(3) 0.041(2) 0.013(2) 0.022(2) 0.003(2)
C11 0.057(3) 0.057(3) 0.040(2) 0.001(2) 0.018(2) 0.000(2)
C12 0.065(4) 0.117(6) 0.074(4) -0.004(4) 0.013(3) 0.014(4)
O1 0.088(3) 0.0397(17) 0.0469(19) 0.0036(15) 0.0176(17) 0.0042(17)
O2 0.141(6) 0.186(7) 0.077(4) -0.039(4) -0.022(4) 0.082(5)
O3 0.299(13) 0.057(3) 0.151(7) 0.014(3) 0.080(8) 0.032(4)
O4 0.094(4) 0.160(7) 0.194(8) 0.072(5) 0.076(5) 0.023(4)
F1 0.086(4) 0.382(14) 0.239(8) 0.167(8) 0.096(5) 0.073(5)
F2 0.175(6) 0.122(5) 0.183(6) -0.034(4) -0.012(5) 0.086(5)
F3 0.135(5) 0.192(7) 0.098(4) -0.009(4) -0.028(4) 0.013(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 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) . ?