#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300787.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_4300787
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
Self-Assembly of Silver(I) Coordination Polymers and Macrocycle:
Influence of Stoichiometric Control and Noncovalent Interactions
on the Structure Formation
;
_chemical_formula_sum  'C37 H32 Ag F3 N4 O7 S'
_chemical_formula_weight  841.60
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'P 4/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-y+1/2, x, z'
 'y, -x+1/2, z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'y-1/2, -x, -z'
 '-y, x-1/2, -z'
_cell_length_a  14.5894(11)
_cell_length_b  14.5894(11)
_cell_length_c  8.5601(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1822.0(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.534
_diffrn_ambient_temperature  153(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 0.2500 0.7500 0.5000 0.04213(16) Uani 1 4 d S . .
O1 O 0.05659(12) 0.65341(12) 0.3367(2) 0.0494(5) Uani 1 1 d . . .
N1 N 0.16242(15) 0.81982(14) 0.3023(2) 0.0419(5) Uani 1 1 d . . .
C1 C 0.2082(2) 0.87438(19) 0.2036(3) 0.0526(7) Uani 1 1 d . . .
H1 H 0.2724 0.8812 0.2179 0.063 Uiso 1 1 calc R . .
C2 C 0.1671(2) 0.9213(2) 0.0821(3) 0.0662(9) Uani 1 1 d . . .
H2 H 0.2018 0.9603 0.0158 0.079 Uiso 1 1 calc R . .
C3 C 0.0756(3) 0.9100(2) 0.0603(4) 0.0721(10) Uani 1 1 d . . .
H3 H 0.0458 0.9401 -0.0239 0.087 Uiso 1 1 calc R . .
C4 C 0.0258(2) 0.8548(2) 0.1603(3) 0.0608(8) Uani 1 1 d . . .
H4 H -0.0385 0.8477 0.1480 0.073 Uiso 1 1 calc R . .
C5 C 0.07244(18) 0.80995(17) 0.2793(3) 0.0432(6) Uani 1 1 d . . .
C6 C 0.02427(18) 0.74276(17) 0.3842(3) 0.0469(6) Uani 1 1 d . . .
H6A H 0.0397 0.7546 0.4950 0.056 Uiso 1 1 calc R . .
H6B H -0.0430 0.7473 0.3711 0.056 Uiso 1 1 calc R . .
C7 C 0.02601(17) 0.57951(17) 0.4217(3) 0.0409(6) Uani 1 1 d . . .
C8 C 0.06400(16) 0.49484(17) 0.3824(3) 0.0413(6) Uani 1 1 d . . .
H8 H 0.1085 0.4915 0.3016 0.050 Uiso 1 1 calc R . .
C9 C -0.03806(18) 0.58381(19) 0.5411(3) 0.0421(6) Uani 1 1 d . . .
H9 H -0.0640 0.6411 0.5700 0.051 Uiso 1 1 calc 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 0.0492(2) 0.0492(2) 0.0281(2) 0.000 0.000 0.000
O1 0.0567(11) 0.0415(10) 0.0502(10) -0.0110(8) 0.0093(8) 0.0011(9)
N1 0.0514(12) 0.0456(12) 0.0288(10) -0.0013(8) 0.0008(9) 0.0027(10)
C1 0.0602(17) 0.0593(17) 0.0383(13) 0.0065(12) 0.0076(12) 0.0029(13)
C2 0.089(2) 0.070(2) 0.0393(16) 0.0131(14) 0.0150(16) 0.0242(18)
C3 0.107(3) 0.073(2) 0.0371(14) 0.0058(16) -0.0068(19) 0.040(2)
C4 0.0673(19) 0.0633(18) 0.0517(16) -0.0139(15) -0.0177(14) 0.0237(15)
C5 0.0487(15) 0.0427(14) 0.0382(13) -0.0095(10) -0.0039(11) 0.0082(11)
C6 0.0436(14) 0.0422(14) 0.0550(16) -0.0130(12) 0.0000(12) 0.0025(11)
C7 0.0378(13) 0.0403(13) 0.0447(15) -0.0113(11) -0.0028(11) -0.0026(11)
C8 0.0352(12) 0.0457(14) 0.0430(13) -0.0149(11) 0.0025(10) 0.0001(11)
C9 0.0400(14) 0.0405(14) 0.0458(14) -0.0165(10) -0.0011(10) 0.0025(11)
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 2.353(2) 7_566 ?
Ag1 N1 2.353(2) 8_666 ?
Ag1 N1 2.353(2) . ?
Ag1 N1 2.353(2) 2_565 ?
O1 C7 1.375(3) . ?
O1 C6 1.445(3) . ?
N1 C5 1.335(3) . ?
N1 C1 1.339(3) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.358(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.504(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.386(4) . ?
C7 C8 1.395(3) . ?
C8 C9 1.374(4) 5_566 ?
C8 H8 0.9500 . ?
C9 C8 1.374(4) 5_566 ?
C9 H9 0.9500 . ?