#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300791.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_4300791
_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  'C21 H21 Ag F3 N2 O4.50 S2'
_chemical_formula_weight  602.39
_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  8.563(3)
_cell_length_b  9.015(3)
_cell_length_c  16.064(5)
_cell_angle_alpha  86.167(5)
_cell_angle_beta  83.847(5)
_cell_angle_gamma  71.745(4)
_cell_volume  1170.1(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.710
_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 0.73802(3) 0.74513(3) 0.689532(17) 0.03142(12) Uani 1 1 d . . .
S1 S 0.49066(10) 0.95611(9) 0.63540(5) 0.02176(18) Uani 1 1 d . . .
S2 S 0.80221(11) 1.11124(10) 0.77017(5) 0.02641(19) Uani 1 1 d . . .
F1 F 0.8620(3) 1.0259(3) 0.92593(15) 0.0508(7) Uani 1 1 d . . .
F2 F 0.6164(3) 1.0473(4) 0.89832(17) 0.0596(8) Uani 1 1 d . . .
F3 F 0.6878(4) 1.2518(3) 0.91127(16) 0.0630(8) Uani 1 1 d . . .
O1 O 0.0511(3) 0.6969(3) 0.47016(14) 0.0252(5) Uani 1 1 d . . .
O2 O 0.6561(4) 1.2117(4) 0.73526(18) 0.0448(7) Uani 1 1 d . . .
O3 O 0.9409(3) 1.1700(3) 0.76445(17) 0.0352(6) Uani 1 1 d . . .
O4 O 0.8451(4) 0.9489(4) 0.7511(2) 0.0470(7) Uani 1 1 d . . .
O5 O 1.0000 0.5000 0.0000 0.0557(12) Uani 1 2 d S . .
N1 N 0.5357(4) 0.7360(4) 0.79518(18) 0.0297(6) Uani 1 1 d . . .
C1 C 0.5408(5) 0.6107(5) 0.8461(2) 0.0367(9) Uani 1 1 d . . .
H1 H 0.6392 0.5287 0.8462 0.044 Uiso 1 1 calc R . .
C2 C 0.4065(6) 0.5981(5) 0.8984(2) 0.0384(9) Uani 1 1 d . . .
H2 H 0.4147 0.5102 0.9335 0.046 Uiso 1 1 calc R . .
C3 C 0.2610(5) 0.7172(5) 0.8978(2) 0.0387(9) Uani 1 1 d . . .
H3 H 0.1685 0.7108 0.9320 0.046 Uiso 1 1 calc R . .
C4 C 0.2530(4) 0.8470(5) 0.8457(2) 0.0313(8) Uani 1 1 d . . .
H4 H 0.1549 0.9290 0.8444 0.038 Uiso 1 1 calc R . .
C5 C 0.3933(4) 0.8540(4) 0.7954(2) 0.0249(7) Uani 1 1 d . . .
C6 C 0.3904(4) 0.9959(4) 0.7410(2) 0.0240(7) Uani 1 1 d . . .
H6A H 0.4438 1.0576 0.7680 0.029 Uiso 1 1 calc R . .
H6B H 0.2763 1.0586 0.7370 0.029 Uiso 1 1 calc R . .
C7 C 0.3604(4) 0.8685(4) 0.59110(19) 0.0211(6) Uani 1 1 d . . .
C8 C 0.4293(4) 0.7509(4) 0.5352(2) 0.0245(7) Uani 1 1 d . . .
H8 H 0.5436 0.7115 0.5260 0.029 Uiso 1 1 calc R . .
C9 C 0.3321(4) 0.6895(4) 0.4923(2) 0.0252(7) Uani 1 1 d . . .
H9 H 0.3805 0.6118 0.4538 0.030 Uiso 1 1 calc R . .
C10 C 0.1620(4) 0.7463(4) 0.5078(2) 0.0221(6) Uani 1 1 d . . .
C11 C 0.0894(4) 0.8641(4) 0.56495(19) 0.0221(6) Uani 1 1 d . . .
H11 H -0.0249 0.9013 0.5751 0.026 Uiso 1 1 calc R . .
C12 C 0.1874(4) 0.9256(4) 0.6065(2) 0.0233(6) Uani 1 1 d . . .
H12 H 0.1390 1.0042 0.6444 0.028 Uiso 1 1 calc R . .
C13 C 0.1172(4) 0.5786(4) 0.4103(2) 0.0221(6) Uani 1 1 d . . .
H13A H 0.1812 0.4826 0.4373 0.027 Uiso 1 1 calc R . .
H13B H 0.1893 0.6112 0.3671 0.027 Uiso 1 1 calc R . .
C14 C -0.0243(4) 0.5524(4) 0.37204(19) 0.0203(6) Uani 1 1 d . . .
N2 N 0.0162(3) 0.4236(3) 0.32631(17) 0.0216(5) Uani 1 1 d . . .
C18 C -0.1056(5) 0.3956(4) 0.2887(2) 0.0264(7) Uani 1 1 d . . .
H18 H -0.0790 0.3070 0.2570 0.032 Uiso 1 1 calc R . .
C17 C -0.2669(4) 0.4918(4) 0.2951(2) 0.0262(7) Uani 1 1 d . . .
H17 H -0.3470 0.4687 0.2683 0.031 Uiso 1 1 calc R . .
C16 C -0.3066(4) 0.6229(4) 0.3423(2) 0.0246(7) Uani 1 1 d . . .
H16 H -0.4143 0.6901 0.3477 0.030 Uiso 1 1 calc R . .
C15 C -0.1838(4) 0.6537(4) 0.3816(2) 0.0225(6) Uani 1 1 d . . .
H15 H -0.2085 0.7413 0.4139 0.027 Uiso 1 1 calc R . .
C19 C 0.7394(5) 1.1084(5) 0.8821(2) 0.0343(8) Uani 1 1 d . . .
C20A C 0.9847(16) 0.5709(13) 0.0817(6) 0.055(4) Uani 0.471(13) 1 d P A 1
C20B C 0.8483(12) 0.6510(13) -0.0080(6) 0.055(3) Uani 0.529(13) 1 d P A 2
C21 C 0.8324(9) 0.7206(8) 0.0759(4) 0.0756(18) 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 0.01916(16) 0.03019(17) 0.0435(2) -0.01394(12) -0.00178(11) -0.00333(11)
S1 0.0169(4) 0.0225(4) 0.0270(4) -0.0042(3) -0.0027(3) -0.0069(3)
S2 0.0229(4) 0.0298(4) 0.0277(4) -0.0077(3) -0.0036(3) -0.0080(3)
F1 0.0436(15) 0.0633(17) 0.0391(13) 0.0117(12) -0.0110(11) -0.0077(13)
F2 0.0442(16) 0.090(2) 0.0478(15) 0.0028(14) 0.0079(12) -0.0301(16)
F3 0.082(2) 0.0475(16) 0.0430(15) -0.0218(12) -0.0006(14) 0.0057(15)
O1 0.0205(12) 0.0271(12) 0.0282(12) -0.0121(9) -0.0033(9) -0.0051(9)
O2 0.0325(15) 0.0587(19) 0.0411(16) 0.0064(14) -0.0161(13) -0.0084(14)
O3 0.0285(14) 0.0421(15) 0.0402(15) -0.0005(12) -0.0060(11) -0.0174(12)
O4 0.0494(18) 0.0394(16) 0.0569(18) -0.0254(14) 0.0038(14) -0.0186(14)
O5 0.063(3) 0.057(3) 0.051(3) -0.023(2) 0.005(2) -0.023(3)
N1 0.0287(16) 0.0294(15) 0.0293(15) -0.0006(12) -0.0072(12) -0.0053(12)
C1 0.034(2) 0.039(2) 0.036(2) 0.0062(16) -0.0118(16) -0.0086(17)
C2 0.049(3) 0.045(2) 0.0268(18) 0.0070(16) -0.0109(17) -0.023(2)
C3 0.036(2) 0.058(3) 0.0268(18) -0.0039(17) 0.0021(16) -0.0220(19)
C4 0.0223(17) 0.042(2) 0.0305(18) -0.0106(16) -0.0008(14) -0.0099(15)
C5 0.0242(16) 0.0293(17) 0.0227(15) -0.0072(13) -0.0055(13) -0.0079(13)
C6 0.0187(15) 0.0251(16) 0.0271(16) -0.0095(13) -0.0024(13) -0.0035(12)
C7 0.0203(15) 0.0217(15) 0.0222(15) -0.0008(12) -0.0046(12) -0.0072(12)
C8 0.0188(15) 0.0233(16) 0.0299(17) -0.0037(13) -0.0034(13) -0.0033(12)
C9 0.0266(17) 0.0242(16) 0.0238(16) -0.0069(13) -0.0022(13) -0.0051(13)
C10 0.0224(16) 0.0217(15) 0.0239(15) -0.0002(12) -0.0058(13) -0.0083(13)
C11 0.0184(15) 0.0232(15) 0.0233(15) -0.0018(12) -0.0031(12) -0.0040(12)
C12 0.0239(16) 0.0203(15) 0.0246(16) -0.0047(12) -0.0003(13) -0.0048(13)
C13 0.0205(15) 0.0213(15) 0.0235(15) -0.0071(12) -0.0011(12) -0.0041(12)
C14 0.0234(16) 0.0183(14) 0.0201(14) -0.0018(11) -0.0033(12) -0.0071(12)
N2 0.0220(14) 0.0186(13) 0.0238(13) -0.0024(10) -0.0055(11) -0.0041(10)
C18 0.0330(18) 0.0213(16) 0.0257(16) -0.0061(13) -0.0076(14) -0.0071(14)
C17 0.0242(17) 0.0305(18) 0.0254(16) -0.0005(13) -0.0072(13) -0.0092(14)
C16 0.0187(15) 0.0242(16) 0.0287(17) 0.0010(13) -0.0031(13) -0.0035(12)
C15 0.0217(16) 0.0204(15) 0.0238(15) -0.0019(12) -0.0017(12) -0.0040(12)
C19 0.033(2) 0.036(2) 0.0300(18) -0.0045(15) -0.0031(15) -0.0042(16)
C20A 0.088(9) 0.055(6) 0.031(5) -0.015(4) 0.011(5) -0.037(6)
C20B 0.044(5) 0.071(7) 0.056(6) -0.004(5) 0.002(4) -0.027(5)
C21 0.076(4) 0.069(4) 0.086(4) -0.030(3) 0.016(3) -0.030(3)
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 2.177(3) 2_666 ?
Ag1 N1 2.308(3) . ?
Ag1 S1 2.5515(10) . ?
Ag1 O4 2.585(3) . ?
S1 C7 1.780(3) . ?
S1 C6 1.822(3) . ?
S2 O3 1.437(3) . ?
S2 O4 1.439(3) . ?
S2 O2 1.439(3) . ?
S2 C19 1.822(4) . ?
F1 C19 1.323(5) . ?
F2 C19 1.329(5) . ?
F3 C19 1.328(5) . ?
O1 C10 1.375(4) . ?
O1 C13 1.423(4) . ?
O5 C20A 1.473(9) . ?
O5 C20A 1.473(9) 2_765 ?
O5 C20B 1.569(11) . ?
O5 C20B 1.569(11) 2_765 ?
N1 C1 1.342(5) . ?
N1 C5 1.344(5) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.495(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.378(4) . ?
C7 C12 1.408(5) . ?
C8 C9 1.392(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(4) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.504(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.347(4) . ?
C14 C15 1.384(5) . ?
N2 C18 1.355(4) . ?
N2 Ag1 2.177(3) 2_666 ?
C18 C17 1.379(5) . ?
C18 H18 0.9300 . ?
C17 C16 1.378(5) . ?
C17 H17 0.9300 . ?
C16 C15 1.389(5) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C20A C21 1.561(14) . ?
C20B C21 1.500(11) . ?