#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:07:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180061 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/07/7050740.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_7050740
loop_
_publ_author_name
'Jia, Chunyang'
'Liu, Cai-Ming'
'Xu, Wei'
'Zhang, Deqing'
'Zhu, Daoben'
'Huaiming Hu'
_publ_section_title
;
Novel silver (I) complexes derived from tetrakis(methylthio)-
tetrathiafulvalene and bis(ethylenedithio)tetrathiafulvalene with 3D and 1D
structures
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2002
_chemical_formula_sum            'C5 H6 Ag N O3 S4'
_chemical_formula_weight         364.22
_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                 92.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.240(3)
_cell_length_b                   9.1260(18)
_cell_length_c                   8.1013(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1051.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.301
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050740
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 0.121427(15) 0.48161(3) 0.39034(3) 0.04974(9) Uani 1 1 d . . .
S1 S 0.30354(5) 0.48149(7) 0.47451(8) 0.04208(16) Uani 1 1 d . . .
S2 S 0.18732(4) 0.65216(7) 0.15354(8) 0.04149(16) Uani 1 1 d . . .
S3 S 0.46895(5) 0.48327(8) 0.26221(9) 0.04654(17) Uani 1 1 d . . .
S4 S 0.36662(5) 0.62098(9) -0.02151(9) 0.04932(18) Uani 1 1 d . . .
C1 C 0.3348(2) 0.2908(3) 0.4968(4) 0.0598(8) Uani 1 1 d . . .
H1A H 0.4006 0.2827 0.5278 0.090 Uiso 1 1 calc R . .
H1B H 0.3218 0.2411 0.3937 0.090 Uiso 1 1 calc R . .
H1C H 0.2987 0.2471 0.5807 0.090 Uiso 1 1 calc R . .
C2 C 0.1338(2) 0.5658(4) -0.0289(4) 0.0549(7) Uani 1 1 d . . .
H2A H 0.1521 0.6172 -0.1255 0.082 Uiso 1 1 calc R . .
H2B H 0.0666 0.5687 -0.0239 0.082 Uiso 1 1 calc R . .
H2C H 0.1543 0.4658 -0.0340 0.082 Uiso 1 1 calc R . .
C3 C 0.30230(16) 0.5858(3) 0.1534(3) 0.0349(5) Uani 1 1 d . . .
C4 C 0.34940(17) 0.5210(3) 0.2835(3) 0.0358(5) Uani 1 1 d . . .
C5 C 0.46624(18) 0.5214(3) 0.0488(3) 0.0391(6) Uani 1 1 d . . .
N1 N 0.07084(16) 0.1924(2) 0.2102(3) 0.0419(5) Uani 1 1 d . . .
O1 O 0.14946(16) 0.2396(3) 0.1840(3) 0.0720(7) Uani 1 1 d . . .
O2 O 0.02102(15) 0.2570(2) 0.3067(3) 0.0620(6) Uani 1 1 d . . .
O3 O 0.04211(13) 0.0772(2) 0.1405(2) 0.0504(5) Uani 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 O3 2.4305(19) 4_566 ?
Ag1 O3 2.4875(19) 2 ?
Ag1 O2 2.570(2) . ?
Ag1 S1 2.6476(10) . ?
Ag1 S2 2.6772(9) . ?
S1 C4 1.748(3) . ?
S1 C1 1.803(3) . ?
S2 C3 1.746(2) . ?
S2 C2 1.808(3) . ?
S3 C4 1.754(3) . ?
S3 C5 1.762(3) . ?
S4 C5 1.755(3) . ?
S4 C3 1.756(2) . ?
C3 C4 1.355(4) . ?
C5 C5 1.334(5) 3_665 ?
N1 O1 1.228(3) . ?
N1 O2 1.232(3) . ?
N1 O3 1.252(3) . ?
O3 Ag1 2.4305(19) 4_565 ?
O3 Ag1 2.4875(19) 2_545 ?
