#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100239.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
loop_
_publ_author_name
'Miao Du.'
'S. Batten'
'Jian-Hua Guo.'
'Xiao-Jun Zhao.'
_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
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508479b
_journal_year                    2005
_chemical_formula_sum            'C10.5 H7.25 Ag B0.5 F2 N6.25 O1.5'
_chemical_formula_weight         396.25
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.856(7)
_cell_length_b                   10.659(6)
_cell_length_c                   11.177(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1650.7(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.594
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C10.50 H7.25 Ag B0.50 F2 N6.25 O1.50'
_cod_database_code               7100239
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'
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_
_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 . ?
