#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180106 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100400.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_7100400
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            'C22 H34 Ag N7 O7 S2'
_chemical_formula_weight         680.55
_chemical_name_common            04srv365
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9266(5)
_cell_length_b                   13.3289(5)
_cell_length_c                   16.5474(7)
_cell_measurement_temperature    120(2)
_cell_volume                     2749.30(19)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.644
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.249534(8) 0.366086(7) 0.238278(6) 0.02018(4) Uani 1 1 d . . .
S1 S 0.00071(3) 0.48659(3) 0.232018(19) 0.01996(7) Uani 1 1 d . . .
O1 O 0.18636(9) 0.01003(7) 0.09595(6) 0.0234(2) Uani 1 1 d . . .
N1 N 0.16518(9) 0.32040(8) 0.11016(7) 0.0168(2) Uani 1 1 d . . .
C1 C 0.11566(11) 0.39005(10) 0.05456(8) 0.0190(2) Uani 1 1 d . . .
H1 H 0.1142 0.4576 0.0724 0.023 Uiso 1 1 calc R . .
S2 S 0.52042(3) 0.42217(4) 0.26675(2) 0.03020(9) Uani 1 1 d . . .
O2 O 0.31201(9) -0.53074(7) -0.09784(6) 0.0235(2) Uani 1 1 d . . .
N2 N 0.12369(10) 0.09749(8) -0.02753(7) 0.0193(2) Uani 1 1 d . . .
C2 C 0.06660(12) 0.36588(9) -0.02814(9) 0.0207(3) Uani 1 1 d . . .
H2 H 0.0321 0.4163 -0.0664 0.025 Uiso 1 1 calc R . .
O3 O 0.25059(13) 0.54791(9) 0.19069(8) 0.0438(3) Uani 1 1 d . . .
N3 N 0.15970(10) -0.06945(8) -0.02996(7) 0.0197(2) Uani 1 1 d . . .
C3 C 0.06840(11) 0.26778(10) -0.05446(8) 0.0192(2) Uani 1 1 d . . .
H3 H 0.0343 0.2501 -0.1108 0.023 Uiso 1 1 calc R . .
O4 O 0.30545(15) 0.63096(11) 0.30435(10) 0.0560(4) Uani 1 1 d . . .
N4 N 0.34225(10) -0.45985(8) 0.03189(7) 0.0194(2) Uani 1 1 d . . .
C4 C 0.12071(10) 0.19466(9) 0.00231(8) 0.0157(2) Uani 1 1 d . . .
O5 O 0.15985(12) 0.67425(12) 0.21380(11) 0.0558(4) Uani 1 1 d . . .
N5 N 0.37676(11) -0.62644(8) 0.02058(7) 0.0200(2) Uani 1 1 d . . .
C5 C 0.16825(10) 0.22456(9) 0.08473(8) 0.0163(2) Uani 1 1 d . . .
H5 H 0.2039 0.1757 0.1242 0.020 Uiso 1 1 calc R . .
O6 O 0.09790(8) 0.46554(8) 0.30431(6) 0.0239(2) Uani 1 1 d . . .
N6 N 0.32423(9) -0.83835(8) -0.12861(7) 0.0178(2) Uani 1 1 d . . .
C6 C 0.15964(11) 0.01202(9) 0.01891(8) 0.0174(2) Uani 1 1 d . . .
O7 O 0.43012(9) 0.38641(11) 0.19402(7) 0.0353(3) Uani 1 1 d . . .
N7 N 0.23757(10) 0.61808(9) 0.23692(8) 0.0219(2) Uani 1 1 d . . .
C7 C 0.19728(11) -0.16721(9) 0.00568(8) 0.0167(2) Uani 1 1 d . . .
H7 H 0.1758 -0.1759 0.0590 0.020 Uiso 1 1 calc R . .
C8 C 0.14367(10) -0.24930(9) -0.05550(8) 0.0174(2) Uani 1 1 d . . .
H8A H 0.1615 -0.2400 -0.1096 0.021 Uiso 1 1 calc R . .
H8B H 0.0648 -0.2447 -0.0658 0.021 Uiso 1 1 calc R . .
C9 C 0.18216(11) -0.35251(9) -0.01947(8) 0.0177(2) Uani 1 1 d . . .
H9A H 0.1602 -0.3633 0.0328 0.021 Uiso 1 1 calc R . .
H9B H 0.1481 -0.4051 -0.0600 0.021 Uiso 1 1 calc R . .
C10 C 0.30387(11) -0.36127(9) -0.00091(8) 0.0167(2) Uani 1 1 d . . .
H10 H 0.3243 -0.3509 -0.0545 0.020 Uiso 1 1 calc R . .
C11 C 0.35787(10) -0.27958(9) 0.06050(8) 0.0182(2) Uani 1 1 d . . .
H11A H 0.4367 -0.2841 0.0705 0.022 Uiso 1 1 calc R . .
H11B H 0.3405 -0.2893 0.1148 0.022 Uiso 1 1 calc R . .
C12 C 0.31909(11) -0.17622(9) 0.02496(8) 0.0183(2) Uani 1 1 d . . .
H12A H 0.3528 -0.1239 0.0659 0.022 Uiso 1 1 calc R . .
H12B H 0.3416 -0.1648 -0.0270 0.022 Uiso 1 1 calc R . .
C13 C 0.34048(11) -0.53810(9) -0.02096(8) 0.0176(2) Uani 1 1 d . . .
C14 C 0.37311(10) -0.72186(9) -0.01382(8) 0.0164(2) Uani 1 1 d . . .
C15 C 0.32918(10) -0.74399(9) -0.09847(8) 0.0171(2) Uani 1 1 d . . .
H15 H 0.3018 -0.6907 -0.1362 0.021 Uiso 1 1 calc R . .
C16 C 0.36352(11) -0.91422(10) -0.07602(9) 0.0207(2) Uani 1 1 d . . .
H16 H 0.3596 -0.9807 -0.0974 0.025 Uiso 1 1 calc R . .
C17 C 0.40959(12) -0.89804(10) 0.00839(9) 0.0217(3) Uani 1 1 d . . .
H17 H 0.4374 -0.9528 0.0443 0.026 Uiso 1 1 calc R . .
C18 C 0.41500(11) -0.80149(10) 0.04023(8) 0.0198(2) Uani 1 1 d . . .
H18 H 0.4468 -0.7894 0.0981 0.024 Uiso 1 1 calc R . .
C19 C -0.10032(13) 0.40230(13) 0.24465(10) 0.0318(3) Uani 1 1 d . . .
H19A H -0.0788 0.3333 0.2366 0.048 Uiso 1 1 calc R . .
H19B H -0.1680 0.4176 0.2031 0.048 Uiso 1 1 calc R . .
H19C H -0.1099 0.4095 0.3012 0.048 Uiso 1 1 calc R . .
C20 C -0.05843(14) 0.59844(12) 0.25859(11) 0.0318(3) Uani 1 1 d . . .
H20A H -0.0731 0.5901 0.3134 0.048 Uiso 1 1 calc R . .
H20B H -0.1257 0.6119 0.2160 0.048 Uiso 1 1 calc R . .
H20C H -0.0090 0.6548 0.2610 0.048 Uiso 1 1 calc R . .
C21 C 0.63952(13) 0.37458(13) 0.24700(11) 0.0317(3) Uani 1 1 d . . .
H21A H 0.6361 0.3012 0.2444 0.048 Uiso 1 1 calc R . .
H21B H 0.7015 0.3953 0.2922 0.048 Uiso 1 1 calc R . .
H21C H 0.6467 0.4010 0.1935 0.048 Uiso 1 1 calc R . .
C22 C 0.54257(17) 0.55116(16) 0.24975(13) 0.0457(5) Uani 1 1 d . . .
H22A H 0.5525 0.5600 0.1935 0.069 Uiso 1 1 calc R . .
H22B H 0.6069 0.5742 0.2916 0.069 Uiso 1 1 calc R . .
H22C H 0.4805 0.5904 0.2548 0.069 Uiso 1 1 calc R . .
H3N H 0.1508(15) -0.0638(14) -0.0793(13) 0.024(5) Uiso 1 1 d . . .
H4N H 0.3463(16) -0.4725(15) 0.0805(14) 0.031(5) Uiso 1 1 d . . .
H2N H 0.1059(15) 0.0879(14) -0.0766(13) 0.023(4) Uiso 1 1 d . . .
H5N H 0.4005(17) -0.6220(15) 0.0701(15) 0.032(5) Uiso 1 1 d . . .
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 N6 2.1896(11) 4_556 ?
Ag1 N1 2.1977(11) . ?
Ag1 O3 2.5493(12) . ?
S1 O6 1.5140(10) . ?
S1 C19 1.7766(16) . ?
S1 C20 1.7827(16) . ?
O1 C6 1.2296(16) . ?
N1 C1 1.3440(16) . ?
N1 C5 1.3488(16) . ?
C1 C2 1.3854(19) . ?
S2 O7 1.5146(12) . ?
S2 C21 1.7738(17) . ?
S2 C22 1.778(2) . ?
O2 C13 1.2311(16) . ?
N2 C6 1.3840(16) . ?
N2 C4 1.3903(16) . ?
C2 C3 1.3802(18) . ?
O3 N7 1.2476(16) . ?
N3 C6 1.3540(16) . ?
N3 C7 1.4595(16) . ?
C3 C4 1.3976(17) . ?
O4 N7 1.2352(19) . ?
N4 C13 1.3574(16) . ?
N4 C10 1.4576(16) . ?
C4 C5 1.3973(17) . ?
O5 N7 1.2300(18) . ?
N5 C13 1.3814(16) . ?
N5 C14 1.3891(16) . ?
N6 C16 1.3431(17) . ?
N6 C15 1.3482(16) . ?
N6 Ag1 2.1896(11) 4 ?
C7 C12 1.5262(18) . ?
C7 C8 1.5267(17) . ?
C8 C9 1.5293(17) . ?
C9 C10 1.5255(18) . ?
C10 C11 1.5264(17) . ?
C11 C12 1.5294(17) . ?
C14 C15 1.3966(17) . ?
C14 C18 1.4011(17) . ?
C16 C17 1.3825(19) . ?
C17 C18 1.3854(19) . ?
