#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300614.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_4300614
_journal_name_full  'Inorganic Chemistry'
_journal_year      2006
_chemical_formula_sum   'C14 H16 Ag F3 N4 O2'
_chemical_formula_weight  437.18
_symmetry_cell_setting  Monoclinic
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'
_cell_length_a  12.4623(14)
_cell_length_b  18.273(2)
_cell_length_c  7.4106(8)
_cell_angle_alpha  90.00
_cell_angle_beta  92.986(4)
_cell_angle_gamma  90.00
_cell_volume  1685.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  273(2)
_exptl_crystal_density_diffrn  1.723
_diffrn_ambient_temperature  273(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 0.0000 0.32346(2) 0.5000 0.05206(16) Uani 1 2 d S . .
C8 C 0.3315(3) 0.5000 0.2768(5) 0.0308(9) Uani 0.62(3) 2 d SP . 1
F1 F 0.3850(4) 0.4431(3) 0.3271(9) 0.095(7) Uani 0.62(3) 1 d P . 1
F2 F 0.3332(4) 0.5000 0.0960(7) 0.075(5) Uani 0.62(3) 2 d SP . 1
C8A C 0.3315(3) 0.5000 0.2768(5) 0.0308(9) Uani 0.38(3) 2 d SP . 2
F1A F 0.4075(7) 0.5000 0.4092(14) 0.094(10) Uani 0.38(3) 2 d SP . 2
F2A F 0.3543(6) 0.4436(5) 0.1859(15) 0.093(12) Uani 0.38(3) 1 d P . 2
O1 O 0.2132(2) 0.5000 0.5113(4) 0.0604(10) Uani 1 2 d S . .
O2 O 0.1428(2) 0.5000 0.2281(4) 0.0365(7) Uani 1 2 d S . .
C1 C 0.2083(3) 0.28263(19) 0.2929(5) 0.0497(9) Uani 1 1 d . . .
H1 H 0.2177 0.3326 0.3118 0.060 Uiso 1 1 calc R . .
C2 C 0.2906(3) 0.2440(2) 0.2227(4) 0.0525(9) Uani 1 1 d . . .
H2 H 0.3537 0.2676 0.1949 0.063 Uiso 1 1 calc R . .
C3 C 0.2794(3) 0.1694(2) 0.1933(4) 0.0499(9) Uani 1 1 d . . .
C4 C 0.1830(2) 0.13793(18) 0.2366(4) 0.0438(8) Uani 1 1 d . . .
H4 H 0.1716 0.0881 0.2188 0.053 Uiso 1 1 calc R . .
C5 C 0.1043(2) 0.18062(17) 0.3059(4) 0.0403(7) Uani 1 1 d . . .
H5 H 0.0401 0.1583 0.3335 0.048 Uiso 1 1 calc R . .
C6 C 0.3693(3) 0.1247(3) 0.1254(6) 0.0780(14) Uani 1 1 d . . .
H6A H 0.3406 0.0850 0.0509 0.094 Uiso 1 1 calc R . .
H6B H 0.4140 0.1550 0.0522 0.094 Uiso 1 1 calc R . .
C7 C 0.2164(3) 0.5000 0.3454(5) 0.0266(8) Uani 1 2 d S . .
N1 N 0.11499(18) 0.25245(14) 0.3357(4) 0.0420(6) Uani 1 1 d . . .
N2 N 0.4341(2) 0.09507(16) 0.2810(5) 0.0674(10) Uani 1 1 d . . .
H2A H 0.4904 0.0711 0.2379 0.081 Uiso 1 1 calc R . .
H2B H 0.3938 0.0617 0.3357 0.081 Uiso 1 1 calc R . .
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 0.02490(18) 0.0438(2) 0.0866(3) 0.000 -0.00518(16) 0.000
C8 0.0257(19) 0.035(2) 0.032(2) 0.000 0.0013(17) 0.000
F1 0.047(4) 0.087(8) 0.154(13) 0.073(9) 0.051(6) 0.044(4)
F2 0.037(3) 0.155(15) 0.035(3) 0.000 0.013(2) 0.000
C8A 0.0257(19) 0.035(2) 0.032(2) 0.000 0.0013(17) 0.000
F1A 0.034(5) 0.19(3) 0.058(6) 0.000 -0.007(4) 0.000
F2A 0.053(5) 0.085(14) 0.15(2) -0.080(16) 0.056(9) -0.020(7)
O1 0.0360(17) 0.117(3) 0.0289(19) 0.000 0.0074(14) 0.000
O2 0.0250(14) 0.0501(17) 0.0346(17) 0.000 0.0021(12) 0.000
C1 0.0419(18) 0.051(2) 0.055(2) -0.0118(17) -0.0020(16) -0.0153(15)
C2 0.0417(18) 0.073(2) 0.044(2) -0.0208(18) 0.0098(15) -0.0250(17)
C3 0.0432(17) 0.073(2) 0.0341(18) -0.0238(17) 0.0094(14) -0.0118(17)
C4 0.0416(17) 0.0484(19) 0.042(2) -0.0137(15) 0.0041(15) -0.0081(14)
C5 0.0296(14) 0.0493(18) 0.0415(18) -0.0049(15) -0.0016(13) -0.0080(14)
C6 0.056(2) 0.098(3) 0.083(3) -0.057(3) 0.039(2) -0.024(2)
C7 0.0267(19) 0.0231(18) 0.030(2) 0.000 0.0047(17) 0.000
N1 0.0296(12) 0.0431(15) 0.0524(17) -0.0074(13) -0.0061(11) -0.0058(11)
N2 0.0399(16) 0.0463(17) 0.120(3) -0.0356(19) 0.0444(19) -0.0105(13)
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 2.321(3) 7_556 ?
Ag1 N2 2.321(3) 8_455 ?
Ag1 N1 2.324(3) 2_556 ?
Ag1 N1 2.324(3) . ?
C8 F1 1.280(5) . ?
C8 F1 1.280(5) 6_565 ?
C8 F2 1.341(6) . ?
C8 C7 1.547(5) . ?
O1 C7 1.232(5) . ?
O2 C7 1.230(5) . ?
C1 N1 1.340(4) . ?
C1 C2 1.370(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(4) . ?
C3 C6 1.495(5) . ?
C4 C5 1.373(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.337(4) . ?
C5 H5 0.9300 . ?
C6 N2 1.476(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N2 Ag1 2.321(3) 7_556 ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?