#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300790.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_4300790
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
Self-Assembly of Silver(I) Coordination Polymers and Macrocycle:
Influence of Stoichiometric Control and Noncovalent Interactions
on the Structure Formation
;
_chemical_formula_sum  'C38 H32 Ag2 F6 N4 O8 S4'
_chemical_formula_weight  1130.66
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  9.0500(6)
_cell_length_b  10.7333(7)
_cell_length_c  11.3373(7)
_cell_angle_alpha  91.4810(10)
_cell_angle_beta  94.7020(10)
_cell_angle_gamma  111.9030(10)
_cell_volume  1016.43(11)
_cell_formula_units_Z  1
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.847
_diffrn_ambient_temperature  153(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 0.60761(3) 0.84618(2) 0.79119(2) 0.02972(10) Uani 1 1 d . . .
S1 S 0.64265(12) 0.81397(11) 0.55179(9) 0.0443(2) Uani 1 1 d . . .
S2 S 0.92238(9) 0.22250(8) 0.73360(7) 0.02728(17) Uani 1 1 d . . .
F1 F 0.6967(3) 0.3164(3) 0.6861(2) 0.0580(7) Uani 1 1 d . . .
F2 F 0.8919(3) 0.3907(2) 0.5790(2) 0.0472(5) Uani 1 1 d . . .
F3 F 0.7211(3) 0.1885(3) 0.5456(2) 0.0571(7) Uani 1 1 d . . .
O1 O 0.3432(3) 0.6666(2) 0.9244(2) 0.0294(5) Uani 1 1 d . . .
O2 O 0.8054(4) 0.1037(3) 0.7747(2) 0.0443(6) Uani 1 1 d . . .
O3 O 0.9934(4) 0.3303(3) 0.8220(2) 0.0483(7) Uani 1 1 d . . .
O4 O 1.0292(3) 0.1965(3) 0.6584(2) 0.0441(6) Uani 1 1 d . . .
N1 N 0.7971(3) 0.7667(3) 0.7961(2) 0.0251(5) Uani 1 1 d . . .
N2 N 0.4162(3) 0.9161(3) 0.8207(2) 0.0254(5) Uani 1 1 d . . .
C1 C 0.5693(4) 0.6385(3) 0.5252(3) 0.0261(6) Uani 1 1 d . . .
C2 C 0.6456(4) 0.5750(3) 0.4573(3) 0.0297(6) Uani 1 1 d . . .
H2 H 0.7445 0.6258 0.4280 0.036 Uiso 1 1 calc R . .
C3 C 0.4243(4) 0.5627(3) 0.5669(3) 0.0279(6) Uani 1 1 d . . .
H3 H 0.3723 0.6063 0.6128 0.033 Uiso 1 1 calc R . .
C4 C 0.8432(5) 0.8477(4) 0.5979(3) 0.0373(8) Uani 1 1 d . . .
H4A H 0.8950 0.8301 0.5292 0.045 Uiso 1 1 calc R . .
H4B H 0.8962 0.9446 0.6225 0.045 Uiso 1 1 calc R . .
C5 C 0.8724(4) 0.7685(3) 0.6977(3) 0.0259(6) Uani 1 1 d . . .
C6 C 0.9745(4) 0.7004(3) 0.6891(3) 0.0343(7) Uani 1 1 d . . .
H6 H 1.0260 0.7029 0.6190 0.041 Uiso 1 1 calc R . .
C7 C 1.0017(4) 0.6286(4) 0.7827(4) 0.0400(8) Uani 1 1 d . . .
H7 H 1.0707 0.5807 0.7774 0.048 Uiso 1 1 calc R . .
C8 C 0.9266(4) 0.6282(3) 0.8834(4) 0.0384(8) Uani 1 1 d . . .
H8 H 0.9437 0.5808 0.9495 0.046 Uiso 1 1 calc R . .
C9 C 0.8262(4) 0.6979(3) 0.8868(3) 0.0309(7) Uani 1 1 d . . .
H9 H 0.7748 0.6973 0.9566 0.037 Uiso 1 1 calc R . .
C10 C 0.3856(4) 1.0001(3) 0.7447(3) 0.0297(6) Uani 1 1 d . . .
H10 H 0.4450 1.0228 0.6778 0.036 Uiso 1 1 calc R . .
C11 C 0.2727(4) 1.0544(3) 0.7597(3) 0.0321(7) Uani 1 1 d . . .
H11 H 0.2533 1.1123 0.7038 0.039 Uiso 1 1 calc R . .
C12 C 0.1875(4) 1.0230(3) 0.8581(3) 0.0319(7) Uani 1 1 d . . .
H12 H 0.1098 1.0604 0.8715 0.038 Uiso 1 1 calc R . .
C13 C 0.2171(4) 0.9364(3) 0.9367(3) 0.0267(6) Uani 1 1 d . . .
H13 H 0.1603 0.9139 1.0049 0.032 Uiso 1 1 calc R . .
C14 C 0.3305(3) 0.8832(3) 0.9146(3) 0.0235(5) Uani 1 1 d . . .
C15 C 0.3662(4) 0.7865(3) 0.9958(3) 0.0261(6) Uani 1 1 d . . .
H15A H 0.4778 0.8269 1.0331 0.031 Uiso 1 1 calc R . .
H15B H 0.2932 0.7649 1.0593 0.031 Uiso 1 1 calc R . .
C16 C 0.4223(3) 0.5859(3) 0.9668(3) 0.0216(5) Uani 1 1 d . . .
C17 C 0.4247(4) 0.4870(3) 0.8862(3) 0.0243(6) Uani 1 1 d . . .
H17 H 0.3728 0.4781 0.8083 0.029 Uiso 1 1 calc R . .
C18 C 0.5024(4) 0.4009(3) 0.9183(3) 0.0244(6) Uani 1 1 d . . .
H18 H 0.5043 0.3339 0.8627 0.029 Uiso 1 1 calc R . .
C19 C 0.8018(4) 0.2825(4) 0.6311(3) 0.0353(7) Uani 1 1 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 0.02569(14) 0.03110(14) 0.03600(15) 0.00255(10) 0.01083(10) 0.01324(10)
S1 0.0434(5) 0.0490(5) 0.0382(5) 0.0026(4) 0.0044(4) 0.0148(4)
S2 0.0303(4) 0.0256(4) 0.0287(4) 0.0069(3) 0.0098(3) 0.0120(3)
F1 0.0552(15) 0.0873(19) 0.0547(15) 0.0134(13) 0.0162(12) 0.0507(15)
F2 0.0666(15) 0.0414(12) 0.0397(12) 0.0171(10) 0.0125(11) 0.0249(11)
F3 0.0555(15) 0.0635(16) 0.0441(13) -0.0095(12) -0.0134(11) 0.0174(13)
O1 0.0329(11) 0.0199(10) 0.0385(12) 0.0031(9) 0.0021(9) 0.0138(9)
O2 0.0536(16) 0.0327(13) 0.0449(15) 0.0137(11) 0.0245(13) 0.0095(12)
O3 0.0611(18) 0.0409(14) 0.0382(14) -0.0024(11) -0.0104(13) 0.0174(13)
O4 0.0454(15) 0.0556(16) 0.0466(15) 0.0177(12) 0.0240(12) 0.0316(13)
N1 0.0214(11) 0.0238(12) 0.0299(13) 0.0058(10) 0.0084(10) 0.0067(9)
N2 0.0222(12) 0.0257(12) 0.0298(13) 0.0038(10) 0.0080(10) 0.0093(10)
C1 0.0310(15) 0.0254(14) 0.0196(13) 0.0019(11) 0.0006(11) 0.0081(12)
C2 0.0283(15) 0.0309(15) 0.0275(15) 0.0038(12) 0.0089(12) 0.0069(12)
C3 0.0294(15) 0.0311(15) 0.0237(14) 0.0018(11) 0.0051(12) 0.0116(12)
C4 0.048(2) 0.0362(18) 0.0306(16) 0.0066(14) 0.0183(15) 0.0158(16)
C5 0.0225(13) 0.0217(13) 0.0305(15) -0.0006(11) 0.0065(11) 0.0042(11)
C6 0.0282(15) 0.0331(16) 0.0406(18) -0.0101(14) 0.0057(13) 0.0109(13)
C7 0.0311(17) 0.0297(16) 0.061(2) -0.0106(16) -0.0060(16) 0.0162(14)
C8 0.0336(17) 0.0268(16) 0.051(2) 0.0070(14) -0.0086(15) 0.0091(13)
C9 0.0248(14) 0.0303(15) 0.0329(16) 0.0086(13) 0.0047(12) 0.0041(12)
C10 0.0284(15) 0.0309(15) 0.0292(15) 0.0069(12) 0.0059(12) 0.0096(12)
C11 0.0299(16) 0.0320(16) 0.0349(17) 0.0067(13) -0.0017(13) 0.0130(13)
C12 0.0280(15) 0.0317(16) 0.0392(18) 0.0014(13) 0.0017(13) 0.0152(13)
C13 0.0238(14) 0.0262(14) 0.0310(15) 0.0013(12) 0.0065(11) 0.0099(11)
C14 0.0219(13) 0.0227(13) 0.0258(14) 0.0021(11) 0.0044(11) 0.0079(11)
C15 0.0299(15) 0.0242(14) 0.0269(14) 0.0026(11) 0.0089(12) 0.0119(12)
C16 0.0205(12) 0.0192(12) 0.0270(14) 0.0071(10) 0.0050(10) 0.0087(10)
C17 0.0280(14) 0.0241(13) 0.0206(13) 0.0051(10) 0.0018(11) 0.0095(11)
C18 0.0292(14) 0.0211(13) 0.0243(14) 0.0027(11) 0.0074(11) 0.0102(11)
C19 0.0370(17) 0.0419(18) 0.0311(16) 0.0051(14) 0.0052(14) 0.0191(15)
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 2.174(3) . ?
Ag1 N1 2.180(3) . ?
Ag1 S1 2.7858(10) . ?
S1 C4 1.745(4) . ?
S1 C1 1.756(3) . ?
S2 O3 1.427(3) . ?
S2 O4 1.437(3) . ?
S2 O2 1.439(3) . ?
S2 C19 1.819(4) . ?
F1 C19 1.331(4) . ?
F2 C19 1.330(4) . ?
F3 C19 1.332(4) . ?
O1 C16 1.386(3) . ?
O1 C15 1.440(4) . ?
N1 C9 1.346(4) . ?
N1 C5 1.350(4) . ?
N2 C14 1.345(4) . ?
N2 C10 1.349(4) . ?
C1 C3 1.391(4) . ?
C1 C2 1.394(4) . ?
C2 C3 1.384(5) 2_666 ?
C2 H2 0.9500 . ?
C3 C2 1.384(5) 2_666 ?
C3 H3 0.9500 . ?
C4 C5 1.497(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.383(4) . ?
C6 C7 1.387(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.510(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.390(4) . ?
C16 C18 1.398(4) 2_667 ?
C17 C18 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C16 1.398(4) 2_667 ?
C18 H18 0.9500 . ?