#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101115.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_1101115
loop_
_publ_author_name
'Juan M. Salas'
'M. Angustias Romero'
'Abderrahman Rahmani'
'Miguel Quirós'
_publ_section_title
;
 Dimeric complexes generated by the reaction of
 5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine and
 silver sulphate: X-ray evidence of the coexistence of
 two different dimers in the same crystal
;
_journal_name_full               'Anales de Quimica, International Edition'
_journal_page_first              249
_journal_page_last               254
_journal_volume                  92
_journal_year                    1996
_chemical_formula_sum            'C7 H13 Ag N4 O6 S'
_chemical_formula_weight         389.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.05(2)
_cell_angle_beta                 101.83(3)
_cell_angle_gamma                91.75(2)
_cell_formula_units_Z            2
_cell_length_a                   8.128(3)
_cell_length_b                   8.824(3)
_cell_length_c                   9.993(3)
_cell_measurement_temperature    293
_cell_volume                     630.0(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    2.05
_exptl_crystal_density_meas      2.05
_refine_ls_R_factor_obs          0.045
_refine_ls_wR_factor_obs         0.047
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        'C7 H13 Ag N4 O6 S '
_cod_database_code               1101115
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Ag 0.11546(5) 0.05913(4) 0.15454(4) 0.0362(1) Uani
S 0.5866(1) 0.2273(1) 0.2589(1) 0.0334(4) Uani
O1S 0.4174(5) 0.2263(6) 0.2846(5) 0.067(2) Uani
O2S 0.6161(5) 0.3617(5) 0.2118(4) 0.056(2) Uani
O3S 0.7142(5) 0.2536(6) 0.3934(4) 0.064(2) Uani
O4S 0.6048(7) 0.0641(5) 0.1339(5) 0.082(2) Uani
N1 -0.0197(5) 0.5673(4) 0.2697(4) 0.032(1) Uani
C2 0.0578(6) 0.4474(5) 0.2902(5) 0.034(2) Uani
H2 0.1349(6) 0.4685(5) 0.3848(5) 0.078(8) Uiso
N3 0.0223(4) 0.2914(4) 0.1692(4) 0.028(1) Uani
C3A -0.0865(5) 0.3161(5) 0.0638(4) 0.023(1) Uani
N4 -0.1637(4) 0.2033(4) -0.0794(4) 0.025(1) Uani
C5 -0.2702(5) 0.2620(5) -0.1626(5) 0.028(2) Uani
C51 -0.3502(6) 0.1419(6) -0.3242(5) 0.038(2) Uani
H511 -0.4425(6) 0.1849(6) -0.3679(5) 0.078(8) Uiso
H512 -0.3865(6) 0.0290(6) -0.3422(5) 0.078(8) Uiso
H513 -0.2572(6) 0.1414(6) -0.3702(5) 0.078(8) Uiso
C6 -0.3033(5) 0.4308(5) -0.1015(5) 0.029(2) Uani
H6 -0.3817(5) 0.4671(5) -0.1643(5) 0.078(8) Uiso
C7 -0.2276(5) 0.5439(5) 0.0436(5) 0.029(2) Uani
C71 -0.2544(6) 0.7223(5) 0.1202(6) 0.039(2) Uani
H711 -0.3299(6) 0.7563(5) 0.0536(6) 0.078(8) Uiso
H712 -0.1493(6) 0.7966(5) 0.1631(6) 0.078(8) Uiso
H713 -0.3052(6) 0.7273(5) 0.2004(6) 0.078(8) Uiso
N8 -0.1138(4) 0.4811(4) 0.1223(4) 0.025(1) Uani
O1W 0.0100(5) 0.0968(5) 0.4159(4) 0.052(2) Uani
O2W 0.3094(5) 0.3221(5) 0.5499(5) 0.059(2) Uani
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
Ag Ag 2.988(1) 2555 yes
Ag N4 2.187(3) 2555 yes
Ag O1S 2.595(4) . yes
S O1S 1.450(4) . yes
S O2S 1.479(5) . yes
S O3S 1.444(4) . yes
S O4S 1.491(4) . yes
N1 C2 1.315(7) . no
C2 H2 0.96000 . no
Ag N3 2.164(4) . yes
C2 N3 1.365(4) . no
C2 C3A 2.108(5) . no
N3 C3A 1.328(6) . no
C3A N4 1.350(4) . no
N4 C5 1.344(6) . no
C5 C51 1.494(5) . no
C51 H511 0.96000 . no
C51 H512 0.96000 . no
C51 H513 0.96000 . no
C5 C6 1.408(6) . no
C6 H6 0.96000 . no
C6 C7 1.360(5) . no
C7 C71 1.476(6) . no
C71 H711 0.96000 . no
C71 H712 0.96000 . no
C71 H713 0.96000 . no
N1 N8 1.373(4) . no
C3A N8 1.365(5) . no
C7 N8 1.373(6) . no
Ag O1W 2.805(4) . yes
