#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/7/7100239.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_7100239
_journal_name_full  'Chemical Communications'
_journal_year       2005
_publ_section_title
;
Direction of topological isomers of silver(I)
coordination polymers induced by solvent, and selective anion-exchange
of a class of PtS-type host frameworks
;
loop_
_publ_author_name
'Miao Du.'
'S. Batten'
'Jian-Hua Guo.'
'Xiao-Jun Zhao.'
_chemical_formula_sum  'C10.50 H7.25 Ag B0.50 F2 N6.25 O1.50'
_chemical_formula_weight   396.25
_symmetry_cell_setting   Orthorhombic
_symmetry_space_group_name_H-M   'I m m 2'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
_cell_length_a   13.856(7)
_cell_length_b   10.659(6)
_cell_length_c   11.177(6)
_cell_angle_alpha  90.00
_cell_angle_beta   90.00
_cell_angle_gamma  90.00
_cell_volume   1650.7(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.594
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.18822(6) 0.0000 0.5330(6) 0.0434(4) Uani 1 2 d S . .
N1 N 0.2435(7) 0.1691(12) 0.3657(8) 0.096(5) Uani 1 1 d GDU . .
C1 C 0.3367(6) 0.2077(15) 0.3379(11) 0.117(6) Uani 1 1 d GDU . .
H1A H 0.3891 0.1734 0.3783 0.140 Uiso 1 1 calc R . .
C2 C 0.3515(5) 0.2976(14) 0.2497(11) 0.107(6) Uani 1 1 d GDU . .
H2A H 0.4138 0.3235 0.2311 0.129 Uiso 1 1 calc R . .
N2 N 0.2731(6) 0.3489(11) 0.1894(9) 0.060(3) Uani 1 1 d GDU . .
C3 C 0.1800(5) 0.3103(9) 0.2172(8) 0.057(3) Uani 1 1 d GDU . .
H3A H 0.1276 0.3446 0.1768 0.069 Uiso 1 1 calc R . .
C4 C 0.1652(5) 0.2204(9) 0.3054(7) 0.055(3) Uani 1 1 d GDU . .
O1 O 0.0000 0.2331(9) 0.2762(11) 0.053(3) Uani 1 2 d SDU . .
N3 N 0.0509(7) 0.0994(8) 0.4118(8) 0.054(2) Uani 1 1 d DU . .
C5 C 0.0763(6) 0.1786(9) 0.3370(10) 0.051(2) Uani 1 1 d DU . .
B1 B 1.0000 0.5000 1.002(2) 0.14(3) Uani 1 4 d SD . .
F1 F 1.0000 0.3683(12) 1.029(2) 0.093(5) Uani 0.75 2 d SPD . .
F2 F 0.9015(9) 0.5000 1.034(3) 0.095(5) Uani 0.75 2 d SPD . .
F3 F 1.0000 0.5000 0.8764(14) 0.071(4) Uani 1 4 d SD . .
C7 C 0.0000 0.0000 0.049(4) 0.063(11) Uani 0.50 4 d SPDU . .
N4 N 0.0000 0.0000 0.156(4) 0.11(3) Uani 0.50 4 d SPD . .
C6 C 0.0000 0.0000 -0.080(4) 0.10(3) Uani 0.50 4 d SPDU . .
H6A H -0.0165 -0.0821 -0.1090 0.145 Uiso 0.125 1 d PR . .
H6B H 0.0630 0.0224 -0.1090 0.145 Uiso 0.125 1 d PR . .
H6C H -0.0465 0.0597 -0.1090 0.145 Uiso 0.125 1 d PR . .
O6 O 0.126(6) 0.5000 0.494(5) 0.20(3) Uani 0.50 2 d SPU . .
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 0.0426(5) 0.0370(5) 0.0508(6) 0.000 -0.0012(10) 0.000
N1 0.079(8) 0.129(12) 0.081(10) 0.048(9) -0.025(7) 0.024(9)
C1 0.097(10) 0.131(13) 0.122(12) 0.045(11) -0.060(10) 0.012(11)
C2 0.107(12) 0.108(12) 0.106(12) 0.017(11) -0.028(11) 0.013(11)
N2 0.040(5) 0.082(7) 0.058(7) 0.014(6) -0.004(4) 0.029(5)
C3 0.054(3) 0.060(4) 0.057(4) 0.002(2) 0.001(2) 0.002(2)
C4 0.034(5) 0.079(8) 0.051(7) 0.023(6) -0.003(4) 0.025(5)
O1 0.029(5) 0.048(6) 0.082(7) 0.023(6) 0.000 0.000
N3 0.052(5) 0.048(5) 0.063(6) 0.026(5) -0.004(4) 0.000(4)
C5 0.038(5) 0.043(5) 0.073(6) 0.014(5) 0.012(5) 0.003(4)
B1 0.11(4) 0.13(5) 0.19(11) 0.000 0.000 0.000
F1 0.090(9) 0.094(11) 0.095(11) -0.047(16) 0.000 0.000
F2 0.095(11) 0.086(9) 0.105(11) 0.000 -0.03(2) 0.000
F3 0.103(12) 0.057(9) 0.053(9) 0.000 0.000 0.000
C7 0.063(12) 0.062(12) 0.062(12) 0.000 0.000 0.000
N4 0.18(7) 0.12(5) 0.02(2) 0.000 0.000 0.000
C6 0.10(3) 0.10(3) 0.10(3) 0.000 0.000 0.000
O6 0.20(5) 0.28(7) 0.11(5) 0.000 -0.02(3) 0.000
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 2.436(14) 6 ?
Ag1 N2 2.436(11) 7_545 ?
Ag1 N3 2.565(9) 4 ?
Ag1 N3 2.565(9) . ?
N1 C1 1.3900 . ?
N1 C4 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1A 0.9300 . ?
C2 N2 1.3900 . ?
C2 H2A 0.9300 . ?
N2 C3 1.3900 . ?
N2 Ag1 2.436(9) 6_554 ?
C3 C4 1.3900 . ?
C3 H3A 0.9300 . ?
C4 C5 1.357(9) . ?
O1 C5 1.384(14) . ?
O1 C5 1.384(14) 3 ?
N3 C5 1.239(14) . ?
N3 N3 1.411(19) 3 ?
B1 F3 1.41(2) . ?
B1 F2 1.411(14) 2_765 ?
B1 F2 1.411(14) . ?
B1 F1 1.436(14) 2_765 ?
B1 F1 1.436(14) . ?
C7 N4 1.198(10) . ?
C7 C6 1.44(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?