#------------------------------------------------------------------------------
#$Date: 2008-02-23 20:43:36 +0000 (Sat, 23 Feb 2008) $
#$Revision: 148 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051224.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_7051224
_journal_name_full  'New Journal of Chemistry'
_journal_year      2001
_chemical_formula_sum   'C13 H19 Ag N4 O4'
_chemical_formula_weight  403.19
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
_cell_length_a  11.620(6)
_cell_length_b  10.807(5)
_cell_length_c  23.145(12)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2906(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.843
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.11325(5) 0.16367(6) 0.20759(3) 0.0402(3) Uani 1 d . . .
N1 N 0.1008(5) 0.3764(5) 0.1922(3) 0.0282(16) Uani 1 d . . .
N2 N 0.2053(5) 0.5731(6) 0.1910(3) 0.0299(17) Uani 1 d . . .
N3 N 0.0560(6) 0.5327(6) 0.1201(3) 0.0387(18) Uani 1 d . . .
N4 N 0.0036(5) 0.5679(6) 0.2203(3) 0.0295(17) Uani 1 d . . .
O1W O -0.2559(6) 0.3077(6) 0.1703(3) 0.064(2) Uani 1 d . . .
H1WA H -0.2248 0.2449 0.1560 0.050 Uiso 1 d R . .
C1 C 0.0152(6) 0.4330(6) 0.2306(4) 0.030(2) Uani 1 d . . .
H1A H 0.0355 0.4187 0.2703 0.080 Uiso 1 d R . .
H1B H -0.0578 0.3942 0.2236 0.080 Uiso 1 d R . .
C2 C 0.0651(7) 0.4017(8) 0.1320(4) 0.037(2) Uani 1 d . . .
H2A H -0.0092 0.3651 0.1259 0.080 Uiso 1 d R . .
H2B H 0.1185 0.3640 0.1057 0.080 Uiso 1 d R . .
C3 C 0.2119(6) 0.4375(6) 0.2019(4) 0.0306(19) Uani 1 d . . .
H3A H 0.2671 0.4042 0.1753 0.080 Uiso 1 d R . .
H3B H 0.2395 0.4224 0.2403 0.080 Uiso 1 d R . .
C4 C 0.1674(7) 0.5900(8) 0.1306(4) 0.042(2) Uani 1 d . . .
H4A H 0.1607 0.6767 0.1222 0.080 Uiso 1 d R . .
H4B H 0.2245 0.5551 0.1054 0.080 Uiso 1 d R . .
C5 C -0.0290(6) 0.5863(7) 0.1599(4) 0.037(2) Uani 1 d . . .
H5A H -0.0328 0.6736 0.1526 0.080 Uiso 1 d R . .
H5B H -0.1036 0.5512 0.1528 0.080 Uiso 1 d R . .
C6 C 0.1173(6) 0.6238(7) 0.2301(4) 0.034(2) Uani 1 d . . .
H6A H 0.1399 0.6098 0.2695 0.080 Uiso 1 d R . .
H6B H 0.1110 0.7114 0.2241 0.080 Uiso 1 d R . .
C7 C -0.0417(9) 0.0583(9) 0.1128(4) 0.048(3) Uani 1 d . . .
C8 C -0.1018(7) -0.0239(8) 0.0724(3) 0.0338(19) Uani 1 d . . .
C9 C -0.0495(9) -0.1296(8) 0.0523(4) 0.048(3) Uani 1 d . . .
C10 C -0.1095(13) -0.2152(10) 0.0183(5) 0.078(4) Uani 1 d . . .
H10A H -0.0711 -0.2883 0.0048 0.080 Uiso 1 d R . .
C11 C -0.2195(15) -0.1895(12) 0.0043(5) 0.094(5) Uani 1 d . . .
H11A H -0.2615 -0.2492 -0.0180 0.080 Uiso 1 d R . .
C12 C -0.2726(9) -0.0829(12) 0.0214(5) 0.075(4) Uani 1 d . . .
H12A H -0.3493 -0.0653 0.0083 0.080 Uiso 1 d R . .
C13 C -0.2150(9) -0.0036(10) 0.0567(4) 0.056(3) Uani 1 d . . .
H13A H -0.2534 0.0680 0.0718 0.080 Uiso 1 d R . .
O1 O 0.0584(6) 0.0305(8) 0.1267(3) 0.079(2) Uani 1 d . . .
O2 O -0.0914(7) 0.1488(7) 0.1333(3) 0.079(2) Uani 1 d . . .
O3 O 0.0611(6) -0.1570(7) 0.0657(3) 0.079(2) Uani 1 d . . .
H3 H 0.0890 -0.1005 0.0924 0.050 Uiso 1 d R . .
H1WB H -0.3004 0.3842 0.1691 0.050 Uiso 1 d 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 0.0257(3) 0.0273(3) 0.0676(5) -0.0023(4) 0.0044(4) 0.0011(3)
N1 0.023(3) 0.023(3) 0.039(4) -0.002(3) -0.001(3) -0.002(3)
N2 0.022(3) 0.027(3) 0.041(5) 0.002(3) -0.002(3) 0.000(3)
N3 0.033(4) 0.048(4) 0.036(5) 0.003(4) -0.009(4) -0.010(3)
N4 0.017(3) 0.029(3) 0.043(5) -0.004(3) -0.001(3) -0.001(3)
O1W 0.065(4) 0.060(5) 0.067(5) -0.005(4) 0.000(4) 0.019(4)
C1 0.020(4) 0.021(4) 0.049(6) 0.003(4) 0.009(4) -0.002(3)
C2 0.038(5) 0.042(5) 0.032(5) -0.007(4) -0.007(4) -0.006(4)
C3 0.022(4) 0.026(4) 0.044(5) 0.006(4) -0.003(4) 0.003(3)
C4 0.032(5) 0.044(5) 0.050(6) 0.010(5) 0.000(5) 0.002(4)
C5 0.018(4) 0.030(5) 0.062(7) 0.010(4) -0.006(4) 0.003(4)
C6 0.024(4) 0.028(4) 0.051(6) -0.009(4) 0.009(4) -0.002(4)
C7 0.064(7) 0.039(5) 0.041(6) -0.001(5) -0.001(5) -0.008(5)
C8 0.033(5) 0.039(5) 0.029(5) 0.004(4) 0.003(4) -0.004(4)
C9 0.052(6) 0.042(6) 0.050(7) 0.011(5) 0.008(5) 0.001(5)
C10 0.138(13) 0.046(6) 0.049(7) -0.011(5) -0.001(8) 0.005(8)
C11 0.153(15) 0.074(9) 0.054(8) 0.012(7) -0.053(10) -0.052(9)
C12 0.042(7) 0.118(11) 0.065(8) 0.026(8) -0.029(6) -0.030(7)
C13 0.056(7) 0.068(7) 0.044(7) 0.011(6) -0.001(5) 0.000(6)
O1 0.044(4) 0.111(7) 0.081(6) 0.005(5) -0.027(4) -0.014(4)
O2 0.109(6) 0.061(5) 0.068(5) -0.024(4) -0.006(5) 0.002(5)
O3 0.068(5) 0.080(5) 0.089(6) -0.006(5) 0.003(4) 0.035(5)
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 2.331(6) . ?
Ag1 N2 2.356(6) 8_655 ?
Ag1 N4 2.388(6) 3_545 ?
Ag1 O1 2.447(8) . ?
N1 C3 1.467(9) . ?
N1 C1 1.468(9) . ?
N1 C2 1.480(10) . ?
N2 C6 1.471(9) . ?
N2 C4 1.478(10) . ?
N2 C3 1.488(8) . ?
N2 Ag1 2.356(6) 8_665 ?
N3 C2 1.446(10) . ?
N3 C4 1.455(10) . ?
N3 C5 1.469(10) . ?
N4 C5 1.463(10) . ?
N4 C6 1.470(9) . ?
N4 C1 1.483(8) . ?
N4 Ag1 2.388(6) 3 ?
C7 O2 1.231(11) . ?
C7 O1 1.243(11) . ?
C7 C8 1.466(12) . ?
C8 C9 1.375(12) . ?
C8 C13 1.383(12) . ?
C9 O3 1.354(11) . ?
C9 C10 1.401(15) . ?
C10 C11 1.347(17) . ?
C11 C12 1.366(17) . ?
C12 C13 1.360(14) . ?