#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100401.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_7100401
loop_
_publ_author_name
'Jonathan Steed'
'Lucas Applegarth'
'Andres Goeta'
_publ_section_title
;
Influence of Hydrogen Bonding on Coordination Polymer Assembly
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b419216h
_journal_year                    2005
_chemical_formula_sum            'C18 H28 Ag N7 O8'
_chemical_formula_weight         578.34
_chemical_name_common            04srv384
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.4250(10)
_cell_angle_beta                 95.5680(10)
_cell_angle_gamma                102.5200(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4135(7)
_cell_length_b                   10.9132(9)
_cell_length_c                   12.3810(10)
_cell_measurement_temperature    120(2)
_cell_volume                     1142.69(16)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.681
_cod_database_code               7100401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.72786(3) -0.25098(2) 0.52544(3) 0.01893(12) Uani 0.91 1 d P A 1
O1 O -0.0883(2) -0.0765(3) 0.2917(2) 0.0224(5) Uani 1 1 d . A 1
N1 N -0.5094(3) -0.1767(3) 0.5019(3) 0.0151(5) Uani 0.91 1 d P A 1
C1 C -0.3969(4) -0.1350(3) 0.5933(3) 0.0221(6) Uani 1 1 d . A 1
H1 H -0.4152 -0.1514 0.6619 0.026 Uiso 1 1 calc R A 1
O2 O -1.4279(2) -0.4267(3) 0.6970(2) 0.0217(4) Uani 1 1 d . B 1
N2 N -0.3277(3) -0.0605(3) 0.2933(2) 0.0164(4) Uani 1 1 d . A 1
C2 C -0.2559(3) -0.0690(3) 0.5901(3) 0.0225(6) Uani 1 1 d . A 1
H2 H -0.1782 -0.0412 0.6557 0.027 Uiso 1 1 calc R A 1
O3 O -0.6425(3) -0.1378(4) 0.1526(2) 0.0421(7) Uani 1 1 d . . .
N3 N -0.2106(3) -0.0377(3) 0.1443(2) 0.0211(5) Uani 1 1 d . A 1
C3 C -0.2272(3) -0.0431(3) 0.4916(3) 0.0182(5) Uani 1 1 d . A 1
H3 H -0.1307 0.0039 0.4892 0.022 Uiso 1 1 calc R A 1
O4 O -0.5175(4) -0.1364(4) 0.0140(3) 0.0536(9) Uani 1 1 d . . .
N4 N -0.9603(4) -0.3169(3) 0.5205(3) 0.0152(6) Uani 0.91 1 d P A 1
C4 C -0.3432(3) -0.0875(3) 0.3954(2) 0.0133(5) Uani 1 1 d . A 1
O5 O -0.7492(4) -0.2400(3) -0.0309(3) 0.0517(9) Uani 1 1 d . . .
N5 N -1.1875(3) -0.4426(3) 0.6997(2) 0.0172(5) Uani 1 1 d . . .
C5 C -0.4833(3) -0.1551(3) 0.4041(3) 0.0164(5) Uani 1 1 d . A 1
H5 H -0.5625 -0.1867 0.3391 0.020 Uiso 1 1 calc R A 1
O6 O -0.6345(3) -0.2658(3) 0.7350(2) 0.0337(6) Uani 1 1 d . . .
N6 N -1.3044(3) -0.4621(3) 0.8469(2) 0.0195(5) Uani 1 1 d . . .
C6 C -0.2007(3) -0.0592(3) 0.2451(2) 0.0148(5) Uani 1 1 d . A 1
O7 O -0.9219(4) -0.2592(3) 0.2008(3) 0.0474(8) Uani 1 1 d . . .
N7 N -0.6365(4) -0.1711(3) 0.0456(3) 0.0303(6) Uani 1 1 d . . .
C7 C -0.0912(3) -0.0435(3) 0.0774(3) 0.0178(5) Uani 1 1 d . A 1
H7 H -0.0439 -0.1140 0.0862 0.021 Uiso 1 1 calc R A 1
O8 O -0.9962(3) -0.4638(3) 0.8778(3) 0.0401(7) Uani 1 1 d . . .
C8 C 0.0288(3) 0.0934(3) 0.1230(2) 0.0189(5) Uani 1 1 d . . 1
H8A H -0.0165 0.1652 0.1170 0.023 Uiso 1 1 calc R . 1
H8B H 0.0702 0.1182 0.2068 0.023 Uiso 1 1 calc R . 1
C9 C -0.1533(3) -0.0853(3) -0.0527(3) 0.0194(5) Uani 1 1 d . . 1
H9A H -0.2274 -0.1748 -0.0819 0.023 Uiso 1 1 calc R . 1
H9B H -0.2035 -0.0183 -0.0632 0.023 Uiso 1 1 calc R . 1
C10 C -1.0633(4) -0.3353(4) 0.4274(3) 0.0254(7) Uani 1 1 d . A 1
H10 H -1.0323 -0.3097 0.3658 0.030 Uiso 1 1 calc R A 1
C11 C -1.2126(4) -0.3908(4) 0.4205(3) 0.0256(6) Uani 1 1 d . A 1
H11 H -1.2821 -0.4030 0.3541 0.031 Uiso 1 1 calc R A 1
C12 C -1.2622(3) -0.4288(3) 0.5091(3) 0.0203(6) Uani 1 1 d . A 1
H12 H -1.3642 -0.4686 0.5041 0.024 Uiso 1 1 calc R A 1
C13 C -1.1559(3) -0.4059(3) 0.6059(2) 0.0142(5) Uani 1 1 d . A 1
C14 C -1.0067(3) -0.3501(3) 0.6071(3) 0.0165(5) Uani 1 1 d . A 1
H14 H -0.9351 -0.3354 0.6731 0.020 Uiso 1 1 calc R A 1
C15 C -1.3154(3) -0.4424(3) 0.7453(2) 0.0152(5) Uani 1 1 d . B 1
C16 C -1.4196(3) -0.4557(3) 0.9175(2) 0.0150(5) Uani 1 1 d . A 1
H16 H -1.4690 -0.3856 0.9108 0.018 Uiso 1 1 calc R A 1
C17 C -1.3475(3) -0.4136(3) 1.0456(3) 0.0182(5) Uani 1 1 d . . 1
H17A H -1.2933 -0.4796 1.0523 0.022 Uiso 1 1 calc R . 1
H17B H -1.2751 -0.3234 1.0724 0.022 Uiso 1 1 calc R . 1
C18 C -1.5366(3) -0.5926(3) 0.8767(2) 0.0163(5) Uani 1 1 d . . 1
H18A H -1.5855 -0.6175 0.7946 0.020 Uiso 1 1 calc R . 1
H18B H -1.4877 -0.6637 0.8788 0.020 Uiso 1 1 calc R . 1
H3N H -0.300(6) -0.043(5) 0.119(5) 0.041(14) Uiso 1 1 d . C 1
H2N H -0.408(5) -0.054(4) 0.246(4) 0.022(10) Uiso 1 1 d . D 1
Ag1A Ag -0.7731(4) -0.2512(3) 0.4740(4) 0.0257(6) Uani 0.09 1 d P E 2
H5N H -1.124(7) -0.454(6) 0.729(5) 0.046(16) Uiso 1 1 d . . .
H6N H -1.217(5) -0.471(5) 0.871(4) 0.026(11) Uiso 1 1 d . . .
N4A N -0.999(4) -0.317(3) 0.493(3) 0.012(7) Uiso 0.09 1 d P E 2
N1A N -0.547(7) -0.211(6) 0.454(6) 0.053(14) Uiso 0.09 1 d P E 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 2.128(3) . ?
Ag1 N4 2.138(3) . ?
O1 C6 1.237(4) . ?
N1 C1 1.345(4) . ?
N1 C5 1.347(4) . ?
C1 C2 1.378(4) . ?
O2 C15 1.239(3) . ?
N2 C6 1.386(4) . ?
N2 C4 1.408(3) . ?
C2 C3 1.383(4) . ?
O3 N7 1.257(4) . ?
N3 C6 1.347(4) . ?
N3 C7 1.459(4) . ?
C3 C4 1.400(4) . ?
O4 N7 1.247(5) . ?
N4 C14 1.328(4) . ?
N4 C10 1.359(5) . ?
C4 C5 1.399(4) . ?
O5 N7 1.245(4) . ?
N5 C15 1.378(4) . ?
N5 C13 1.393(3) . ?
N6 C15 1.347(3) . ?
N6 C16 1.456(4) . ?
C7 C9 1.527(4) . ?
C7 C8 1.544(4) . ?
C8 C9 1.526(4) 2 ?
C9 C8 1.526(4) 2 ?
C10 C11 1.386(5) . ?
C11 C12 1.388(4) . ?
C12 C13 1.397(4) . ?
C13 C14 1.401(4) . ?
C16 C17 1.527(4) . ?
C16 C18 1.533(4) . ?
C17 C18 1.521(4) 2_247 ?
C18 C17 1.521(4) 2_247 ?
Ag1A N1A 2.13(6) . ?
Ag1A N4A 2.15(3) . ?
