#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051223.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_7051223
_journal_name_full  'New Journal of Chemistry'
_journal_year      2001
_chemical_formula_sum   'C13 H19 Ag N4 O3'
_chemical_formula_weight  387.19
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
_cell_length_a  11.717(4)
_cell_length_b  11.741(6)
_cell_length_c  10.478(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1441.5(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.784
_diffrn_ambient_temperature  293(2)
_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 0.10365(3) 0.10073(4) -0.00004(10) 0.04034(12) Uani 1 d . . .
O1 O -0.0617(7) 0.2339(6) 0.0359(8) 0.087(2) Uani 1 d . . .
O2 O 0.0659(7) 0.2480(8) 0.1876(11) 0.108(3) Uani 1 d . . .
N1 N 0.0975(4) 0.1277(5) -0.2251(5) 0.0368(13) Uani 1 d . . .
N3 N 0.0525(6) 0.2558(5) -0.3964(5) 0.0423(13) Uani 1 d . . .
N2 N 0.2090(4) 0.1210(4) -0.4207(5) 0.0320(11) Uani 1 d . . .
N4 N 0.0103(4) 0.0547(5) -0.4224(4) 0.0343(11) Uani 1 d . . .
C1 C 0.2089(6) 0.1063(5) -0.2810(5) 0.0329(13) Uani 1 d . . .
H1A H 0.2327 0.0303 -0.2605 0.080 Uiso 1 d R . .
H1B H 0.2631 0.1581 -0.2442 0.080 Uiso 1 d R . .
C2 C 0.0575(7) 0.2390(6) -0.2597(7) 0.0450(17) Uani 1 d . . .
H2A H 0.1076 0.2949 -0.2232 0.080 Uiso 1 d R . .
H2B H -0.0171 0.2503 -0.2239 0.080 Uiso 1 d R . .
C3 C 0.0176(5) 0.0423(6) -0.2806(5) 0.0354(13) Uani 1 d . . .
H3A H -0.0568 0.0530 -0.2441 0.080 Uiso 1 d R . .
H3B H 0.0428 -0.0333 -0.2599 0.080 Uiso 1 d R . .
C4 C 0.1265(5) 0.0373(5) -0.4733(5) 0.0343(15) Uani 1 d . . .
H4A H 0.1513 -0.0385 -0.4529 0.080 Uiso 1 d R . .
H4B H 0.1245 0.0441 -0.5646 0.080 Uiso 1 d R . .
C5 C -0.0248(5) 0.1706(6) -0.4508(7) 0.0445(16) Uani 1 d . . .
H5A H -0.0261 0.1803 -0.5418 0.080 Uiso 1 d R . .
H5B H -0.1008 0.1830 -0.4195 0.080 Uiso 1 d R . .
C6 C 0.1646(5) 0.2361(5) -0.4491(7) 0.0386(14) Uani 1 d . . .
H6A H 0.2164 0.2916 -0.4147 0.080 Uiso 1 d R . .
H6B H 0.1615 0.2468 -0.5398 0.080 Uiso 1 d R . .
C7 C -0.0268(7) 0.2746(6) 0.1357(10) 0.057(2) Uani 1 d . . .
C8 C -0.1022(6) 0.3581(7) 0.2053(8) 0.0460(18) Uani 1 d . . .
C9 C -0.0628(8) 0.4083(7) 0.3203(10) 0.057(2) Uani 1 d . . .
H9A H 0.0124 0.3931 0.3523 0.080 Uiso 1 d R . .
C10 C -0.1380(10) 0.4815(8) 0.3853(12) 0.075(3) Uani 1 d . . .
H10A H -0.1144 0.5143 0.4650 0.080 Uiso 1 d R . .
C11 C -0.2420(11) 0.5054(7) 0.3389(11) 0.074(3) Uani 1 d . . .
H11A H -0.2909 0.5565 0.3849 0.080 Uiso 1 d R . .
C12 C -0.2773(8) 0.4582(8) 0.2282(10) 0.071(3) Uani 1 d . . .
H12A H -0.3514 0.4774 0.1955 0.080 Uiso 1 d R . .
C13 C -0.2089(5) 0.3853(4) 0.1616(5) 0.056(2) Uani 1 d . . .
H13A H -0.2363 0.3510 0.0843 0.080 Uiso 1 d R . .
O1W O -0.2300(5) 0.1713(4) -0.1379(5) 0.076(2) Uani 1 d R . .
H1WA H -0.1704 0.1938 -0.0762 0.120 Uiso 1 d R . .
H1WB H -0.1934 0.1332 -0.2111 0.120 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 0.0349(2) 0.0601(3) 0.02604(19) -0.0022(3) 0.0010(3) -0.00308(16)
O1 0.102(4) 0.076(4) 0.084(6) -0.019(4) 0.018(4) 0.023(4)
O2 0.070(4) 0.113(5) 0.140(8) -0.018(6) 0.010(5) 0.045(4)
N1 0.047(3) 0.044(3) 0.019(2) 0.005(2) -0.002(2) 0.003(2)
N3 0.053(3) 0.040(3) 0.034(3) 0.001(2) -0.003(2) 0.006(2)
N2 0.029(2) 0.051(3) 0.0159(19) -0.0009(19) -0.0003(18) -0.0049(19)
N4 0.038(2) 0.045(3) 0.020(2) -0.002(2) 0.0002(19) -0.002(2)
C1 0.041(3) 0.042(3) 0.016(2) 0.000(2) 0.000(2) -0.002(2)
C2 0.054(4) 0.043(3) 0.039(3) -0.014(3) -0.001(3) 0.007(3)
C3 0.034(3) 0.048(3) 0.024(3) 0.000(2) 0.008(2) -0.003(3)
C4 0.031(2) 0.042(3) 0.030(4) -0.007(2) 0.002(2) -0.002(2)
C5 0.029(3) 0.067(4) 0.038(3) 0.010(3) -0.005(2) -0.004(3)
C6 0.042(3) 0.042(3) 0.032(2) 0.004(3) 0.002(3) -0.003(3)
C7 0.053(4) 0.043(4) 0.075(5) 0.005(4) 0.018(4) 0.004(3)
C8 0.054(4) 0.042(3) 0.042(4) 0.006(3) 0.006(3) 0.001(3)
C9 0.052(4) 0.064(5) 0.056(5) 0.012(4) 0.005(4) 0.001(4)
C10 0.104(7) 0.056(5) 0.064(6) -0.005(4) 0.007(6) -0.016(5)
C11 0.096(7) 0.047(4) 0.079(6) -0.004(5) 0.018(6) 0.015(5)
C12 0.063(5) 0.072(5) 0.078(7) 0.004(5) -0.002(5) 0.028(4)
C13 0.063(5) 0.058(4) 0.048(4) 0.000(3) 0.000(4) 0.017(3)
O1W 0.069(4) 0.075(4) 0.085(5) 0.014(4) 0.017(3) 0.026(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 2.359(5) 4 ?
Ag1 N1 2.381(6) . ?
Ag1 N4 2.402(5) 2 ?
Ag1 O1 2.519(7) . ?
O1 C7 1.220(12) . ?
O2 C7 1.254(12) . ?
N1 C2 1.435(9) . ?
N1 C1 1.453(8) . ?
N1 C3 1.490(8) . ?
N3 C6 1.444(9) . ?
N3 C2 1.447(9) . ?
N3 C5 1.465(9) . ?
N2 C1 1.473(7) . ?
N2 C6 1.479(8) . ?
N2 C4 1.484(7) . ?
N2 Ag1 2.359(5) 4_554 ?
N4 C5 1.452(9) . ?
N4 C4 1.477(7) . ?
N4 C3 1.495(7) . ?
N4 Ag1 2.402(5) 2_554 ?
C7 C8 1.508(11) . ?
C8 C13 1.369(9) . ?
C8 C9 1.419(13) . ?
C9 C10 1.407(14) . ?
C10 C11 1.341(17) . ?
C11 C12 1.350(15) . ?
C12 C13 1.365(11) . ?