#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051222.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_7051222
_journal_name_full  'New Journal of Chemistry'
_journal_year      2001
_chemical_formula_sum  'C9 H15 Ag N4 O4'
_chemical_formula_weight  351.12
_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  11.488(3)
_cell_length_b  10.395(3)
_cell_length_c  19.527(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2331.9(12)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.000
_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 0.59658(3) 0.21944(4) 0.31298(2) 0.03008(19) Uani 1 d . . .
O1 O 0.4247(4) 0.2540(4) 0.3896(2) 0.0380(10) Uani 1 d . . .
O2 O 0.5301(4) 0.4313(4) 0.3909(2) 0.0448(11) Uani 1 d . . .
O3 O 0.2245(4) 0.6125(4) 0.4475(2) 0.0436(10) Uani 1 d . . .
H3 H 0.1749 0.6471 0.4097 0.080 Uiso 1 d R . .
O4 O 0.2627(4) 0.5153(4) 0.3487(2) 0.0428(11) Uani 1 d . . .
N1 N 0.7866(4) 0.2977(4) 0.3265(2) 0.0216(9) Uani 1 d . . .
N2 N 0.9871(4) 0.2949(4) 0.2833(2) 0.0264(9) Uani 1 d . . .
N3 N 0.9035(3) 0.4924(4) 0.3308(2) 0.0236(9) Uani 1 d . . .
N4 N 0.9502(4) 0.3145(4) 0.4059(2) 0.0302(10) Uani 1 d . . .
C1 C 0.4430(5) 0.3692(5) 0.4080(3) 0.0288(11) Uani 1 d . . .
C2 C 0.3516(5) 0.4374(6) 0.4512(3) 0.0331(12) Uani 1 d . . .
H2A H 0.3899 0.4863 0.4863 0.080 Uiso 1 d R . .
H2B H 0.3032 0.3745 0.4731 0.080 Uiso 1 d R . .
C3 C 0.2759(4) 0.5254(5) 0.4097(3) 0.0288(11) Uani 1 d . . .
C4 C 0.8674(5) 0.2447(5) 0.2749(3) 0.0253(11) Uani 1 d . . .
H4A H 0.8393 0.2660 0.2300 0.080 Uiso 1 d R . .
H4B H 0.8688 0.1526 0.2787 0.080 Uiso 1 d R . .
C5 C 0.8326(5) 0.2633(5) 0.3958(3) 0.0282(11) Uani 1 d . . .
H5A H 0.8341 0.1714 0.4005 0.080 Uiso 1 d R . .
H5B H 0.7816 0.2973 0.4303 0.080 Uiso 1 d R . .
C6 C 0.7859(4) 0.4376(5) 0.3210(3) 0.0249(10) Uani 1 d . . .
H6A H 0.7341 0.4726 0.3548 0.080 Uiso 1 d R . .
H6B H 0.7572 0.4616 0.2766 0.080 Uiso 1 d R . .
C7 C 1.0269(5) 0.2608(5) 0.3539(3) 0.0307(12) Uani 1 d . . .
H7A H 1.1044 0.2927 0.3610 0.080 Uiso 1 d R . .
H7B H 1.0288 0.1688 0.3585 0.080 Uiso 1 d R . .
C8 C 0.9816(4) 0.4375(5) 0.2783(3) 0.0259(11) Uani 1 d . . .
H8A H 0.9542 0.4615 0.2337 0.080 Uiso 1 d R . .
H8B H 1.0584 0.4723 0.2841 0.080 Uiso 1 d R . .
C9 C 0.9459(5) 0.4547(5) 0.3998(3) 0.0302(12) Uani 1 d . . .
H9A H 0.8956 0.4898 0.4343 0.080 Uiso 1 d R . .
H9B H 1.0227 0.4888 0.4068 0.080 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 0.0213(3) 0.0208(3) 0.0481(3) 0.00038(17) -0.00312(17) 0.00061(15)
O1 0.041(2) 0.028(2) 0.045(3) -0.0038(18) 0.010(2) -0.0038(17)
O2 0.031(2) 0.041(2) 0.062(3) -0.004(2) 0.010(2) -0.0060(19)
O3 0.055(3) 0.038(2) 0.038(2) -0.0115(19) -0.004(2) 0.014(2)
O4 0.043(2) 0.053(3) 0.032(2) -0.0090(19) -0.0036(19) 0.013(2)
N1 0.0211(19) 0.0150(18) 0.029(2) -0.0017(15) 0.0032(17) -0.0036(16)
N2 0.019(2) 0.024(2) 0.037(2) 0.0019(19) 0.0017(18) -0.0005(16)
N3 0.019(2) 0.019(2) 0.032(2) 0.0007(17) -0.0005(17) -0.0009(16)
N4 0.038(3) 0.021(2) 0.031(2) 0.0037(18) -0.007(2) 0.0000(19)
C1 0.027(2) 0.028(3) 0.031(3) 0.002(2) 0.000(2) 0.005(2)
C2 0.034(3) 0.037(3) 0.028(3) -0.001(2) 0.004(2) 0.002(2)
C3 0.024(2) 0.027(3) 0.036(3) -0.004(2) 0.002(2) -0.005(2)
C4 0.024(2) 0.024(2) 0.028(3) -0.003(2) 0.001(2) -0.001(2)
C5 0.038(3) 0.019(2) 0.028(3) 0.003(2) 0.001(2) -0.007(2)
C6 0.017(2) 0.023(2) 0.035(3) 0.001(2) 0.002(2) 0.0005(19)
C7 0.024(2) 0.024(2) 0.044(3) 0.004(2) -0.006(2) 0.005(2)
C8 0.023(2) 0.019(2) 0.036(3) 0.001(2) 0.006(2) -0.0043(19)
C9 0.034(3) 0.023(3) 0.033(3) -0.002(2) -0.004(2) -0.005(2)
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 2.345(4) . ?
Ag1 N3 2.386(4) 8_755 ?
Ag1 N2 2.394(5) 6_556 ?
Ag1 O1 2.503(4) . ?
O1 C1 1.268(7) . ?
O2 C1 1.237(7) . ?
O3 C3 1.308(6) . ?
O4 C3 1.206(7) . ?
N1 C6 1.458(6) . ?
N1 C4 1.478(7) . ?
N1 C5 1.495(7) . ?
N2 C4 1.480(6) . ?
N2 C8 1.487(6) . ?
N2 C7 1.496(8) . ?
N2 Ag1 2.394(5) 6_656 ?
N3 C8 1.476(7) . ?
N3 C6 1.478(6) . ?
N3 C9 1.485(7) . ?
N3 Ag1 2.386(4) 8_765 ?
N4 C7 1.456(7) . ?
N4 C9 1.463(7) . ?
N4 C5 1.466(7) . ?
C1 C2 1.522(8) . ?
C2 C3 1.500(8) . ?