data_4300859
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C19 H11 Ag F3 N3 O4 S'
_chemical_formula_weight  542.24
_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  8.629(3)
_cell_length_b  10.915(3)
_cell_length_c  11.178(3)
_cell_angle_alpha  100.978(4)
_cell_angle_beta  102.133(4)
_cell_angle_gamma  105.652(4)
_cell_volume  956.4(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.883
_diffrn_ambient_temperature  298(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 0.42509(6) 0.61395(4) 0.24244(4) 0.0660(2) Uani 1 1 d . . .
N1 N 0.6272(5) 1.1970(4) 0.7459(4) 0.0583(11) Uani 1 1 d . . .
N2 N 0.6568(5) 0.5707(3) 0.3611(3) 0.0396(9) Uani 1 1 d . . .
N3 N 0.6747(5) 0.4577(3) 0.3020(3) 0.0437(9) Uani 1 1 d . . .
H3A H 0.6403 0.4352 0.2205 0.052 Uiso 1 1 calc R . .
C1 C 0.7970(5) 0.4095(4) 0.4878(4) 0.0358(10) Uani 1 1 d . . .
C2 C 0.8743(6) 0.3554(4) 0.5754(4) 0.0453(11) Uani 1 1 d . . .
H2 H 0.8998 0.2775 0.5577 0.054 Uiso 1 1 calc R . .
C3 C 0.9070(6) 0.4390(5) 0.6949(4) 0.0514(12) Uani 1 1 d . . .
H3 H 0.9582 0.4252 0.7708 0.062 Uiso 1 1 calc R . .
C4 C 0.8517(6) 0.5467(4) 0.6842(4) 0.0423(11) Uani 1 1 d . . .
H4 H 0.8601 0.6161 0.7507 0.051 Uiso 1 1 calc R . .
C5 C 0.7820(5) 0.5311(4) 0.5562(4) 0.0359(10) Uani 1 1 d . . .
C6 C 0.7122(5) 0.6089(4) 0.4876(4) 0.0349(10) Uani 1 1 d . . .
C7 C 0.7008(5) 0.7368(4) 0.5455(4) 0.0369(10) Uani 1 1 d . . .
C8 C 0.6633(6) 0.7600(4) 0.6613(4) 0.0424(11) Uani 1 1 d . . .
H8 H 0.6478 0.6939 0.7034 0.051 Uiso 1 1 calc R . .
C9 C 0.6491(6) 0.8794(4) 0.7138(4) 0.0469(11) Uani 1 1 d . . .
H9 H 0.6247 0.8935 0.7915 0.056 Uiso 1 1 calc R . .
C10 C 0.6707(6) 0.9789(4) 0.6526(4) 0.0434(11) Uani 1 1 d . . .
C11 C 0.6477(6) 1.1002(5) 0.7049(4) 0.0479(12) Uani 1 1 d . . .
C12 C 0.7099(6) 0.9573(4) 0.5386(4) 0.0514(12) Uani 1 1 d . . .
H12 H 0.7258 1.0239 0.4970 0.062 Uiso 1 1 calc R . .
C13 C 0.7256(6) 0.8381(4) 0.4859(4) 0.0475(12) Uani 1 1 d . . .
H13 H 0.7532 0.8253 0.4094 0.057 Uiso 1 1 calc R . .
C14 C 0.7403(5) 0.3757(4) 0.3559(4) 0.0364(10) Uani 1 1 d . . .
C15 C 0.7431(6) 0.2620(4) 0.2684(4) 0.0446(11) Uani 1 1 d . . .
C16 C 0.7031(7) 0.2216(5) 0.1408(4) 0.0576(14) Uani 1 1 d . . .
H16 H 0.6675 0.2670 0.0840 0.069 Uiso 1 1 calc R . .
C17 C 0.7254(9) 0.0982(5) 0.1103(6) 0.0810(19) Uani 1 1 d . . .
H17 H 0.7106 0.0470 0.0295 0.097 Uiso 1 1 calc R . .
C18 C 0.7710(11) 0.0689(6) 0.2176(7) 0.104(3) Uani 1 1 d . . .
H18 H 0.7910 -0.0095 0.2243 0.125 Uiso 1 1 calc R . .
C19 C 0.0957(7) 0.2396(5) -0.0617(5) 0.0606(14) Uani 1 1 d . . .
F1 F -0.0057(4) 0.2971(4) -0.0183(3) 0.0873(10) Uani 1 1 d . . .
F2 F 0.0272(4) 0.1904(4) -0.1854(3) 0.0994(12) Uani 1 1 d . . .
F3 F 0.0983(5) 0.1424(4) -0.0111(4) 0.1111(14) Uani 1 1 d . . .
O1 O 0.7854(6) 0.1682(4) 0.3184(3) 0.0790(12) Uani 1 1 d . . .
O2 O 0.3642(4) 0.3878(3) 0.1056(3) 0.0548(9) Uani 1 1 d . . .
O3 O 0.3835(5) 0.2820(4) -0.0981(3) 0.0749(11) Uani 1 1 d . . .
O4 O 0.2735(5) 0.4630(4) -0.0764(3) 0.0671(10) Uani 1 1 d . . .
S1 S 0.30211(15) 0.35525(11) -0.03000(10) 0.0419(3) 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 0.0962(4) 0.0544(3) 0.0496(3) 0.00810(18) 0.0026(2) 0.0450(2)
N1 0.065(3) 0.044(3) 0.067(3) 0.011(2) 0.020(2) 0.020(2)
N2 0.056(2) 0.036(2) 0.0282(18) 0.0093(15) 0.0060(17) 0.0204(17)
N3 0.065(3) 0.044(2) 0.0234(17) 0.0089(15) 0.0064(17) 0.0240(19)
C1 0.041(3) 0.030(2) 0.037(2) 0.0131(18) 0.0102(19) 0.0110(19)
C2 0.053(3) 0.043(3) 0.045(3) 0.021(2) 0.012(2) 0.019(2)
C3 0.053(3) 0.055(3) 0.043(3) 0.026(2) 0.001(2) 0.014(2)
C4 0.049(3) 0.047(3) 0.030(2) 0.0126(19) 0.008(2) 0.015(2)
C5 0.040(3) 0.035(2) 0.033(2) 0.0130(18) 0.0074(19) 0.0111(19)
C6 0.041(3) 0.037(2) 0.028(2) 0.0101(17) 0.0090(18) 0.0133(19)
C7 0.040(3) 0.035(2) 0.030(2) 0.0064(18) 0.0054(19) 0.0097(19)
C8 0.053(3) 0.039(3) 0.039(2) 0.0162(19) 0.015(2) 0.015(2)
C9 0.053(3) 0.047(3) 0.040(2) 0.009(2) 0.016(2) 0.013(2)
C10 0.042(3) 0.042(3) 0.042(3) 0.007(2) 0.004(2) 0.014(2)
C11 0.049(3) 0.042(3) 0.050(3) 0.007(2) 0.009(2) 0.016(2)
C12 0.073(4) 0.036(3) 0.048(3) 0.017(2) 0.016(3) 0.017(2)
C13 0.071(3) 0.041(3) 0.035(2) 0.013(2) 0.018(2) 0.020(2)
C14 0.041(3) 0.034(2) 0.036(2) 0.0129(18) 0.0109(19) 0.0105(19)
C15 0.053(3) 0.036(2) 0.048(3) 0.015(2) 0.014(2) 0.016(2)
C16 0.082(4) 0.050(3) 0.041(3) 0.007(2) 0.014(3) 0.028(3)
C17 0.129(6) 0.059(4) 0.058(4) -0.002(3) 0.040(4) 0.035(4)
C18 0.201(9) 0.056(4) 0.085(5) 0.020(3) 0.064(5) 0.068(5)
C19 0.059(4) 0.051(3) 0.063(3) 0.012(3) 0.008(3) 0.012(3)
F1 0.058(2) 0.103(3) 0.099(3) 0.020(2) 0.0298(19) 0.021(2)
F2 0.075(2) 0.099(3) 0.074(2) -0.018(2) -0.0163(18) 0.003(2)
F3 0.095(3) 0.072(2) 0.158(4) 0.064(3) 0.019(3) 0.003(2)
O1 0.148(4) 0.059(2) 0.055(2) 0.0207(18) 0.034(2) 0.065(2)
O2 0.061(2) 0.063(2) 0.0338(17) 0.0148(15) 0.0068(15) 0.0124(17)
O3 0.073(3) 0.082(3) 0.066(2) -0.001(2) 0.026(2) 0.028(2)
O4 0.076(3) 0.067(2) 0.062(2) 0.0361(19) 0.0154(19) 0.018(2)
S1 0.0465(7) 0.0477(7) 0.0288(5) 0.0095(5) 0.0080(5) 0.0134(6)
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 2.215(4) 2_676 ?
Ag1 N2 2.369(4) . ?
Ag1 O2 2.497(3) . ?
N1 C11 1.143(6) . ?
N1 Ag1 2.215(4) 2_676 ?
N2 C6 1.336(5) . ?
N2 N3 1.349(5) . ?
N3 C14 1.349(5) . ?
N3 H3A 0.8600 . ?
C1 C2 1.382(6) . ?
C1 C14 1.393(5) . ?
C1 C5 1.453(6) . ?
C2 C3 1.391(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(5) . ?
C6 C7 1.461(6) . ?
C7 C13 1.388(6) . ?
C7 C8 1.392(6) . ?
C8 C9 1.372(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(6) . ?
C9 H9 0.9300 . ?
C10 C12 1.379(6) . ?
C10 C11 1.425(6) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.435(6) . ?
C15 C16 1.349(6) . ?
C15 O1 1.352(5) . ?
C16 C17 1.400(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.308(8) . ?
C17 H17 0.9300 . ?
C18 O1 1.365(7) . ?
C18 H18 0.9300 . ?
C19 F3 1.298(6) . ?
C19 F2 1.324(6) . ?
C19 F1 1.324(6) . ?
C19 S1 1.800(5) . ?
O2 S1 1.436(3) . ?
O3 S1 1.417(4) . ?
O4 S1 1.431(4) . ?