#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051398.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_7051398
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              345
_journal_page_last               346
_journal_paper_doi               10.1039/a808494g
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C13.5 H20 Au2 Cl3 N O2 S3'
_chemical_formula_weight         824.77
_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                107.37(1)
_cell_angle_beta                 95.23(1)
_cell_angle_gamma                90.33(1)
_cell_formula_units_Z            2
_cell_length_a                   7.977(1)
_cell_length_b                   11.053(1)
_cell_length_c                   12.455(1)
_cell_measurement_temperature    203(2)
_cell_volume                     1043.1(2)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    2.626
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C13.50 H20 Au2 Cl3 N O2 S3'
_cod_database_code               7051398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.87109(3) -0.262282(18) -0.181563(17) 0.02858(9) Uani 1 d . . .
Au2 Au 0.66245(2) -0.14707(2) 0.022356(16) 0.02751(9) Uani 1 d . . .
Cl2 Cl 0.40482(18) -0.19200(16) -0.07814(13) 0.0390(3) Uani 1 d . . .
Cl1 Cl 0.9728(2) -0.40548(15) -0.09675(14) 0.0418(3) Uani 1 d . . .
S1 S 0.78119(17) -0.14042(13) -0.29061(11) 0.0281(3) Uani 1 d . . .
C2 C 0.9713(7) -0.0826(6) -0.3335(5) 0.0294(11) Uani 1 d . . .
H2A H 1.0096 -0.1515 -0.3952 0.035 Uiso 1 calc R . .
H2B H 0.9393 -0.0137 -0.3649 0.035 Uiso 1 calc R . .
C3 C 1.1205(7) -0.0348(6) -0.2465(5) 0.0327(11) Uani 1 d . . .
H3A H 1.2116 -0.0097 -0.2839 0.039 Uiso 1 calc R . .
H3B H 1.1600 -0.1052 -0.2193 0.039 Uiso 1 calc R . .
S4 S 1.08238(16) 0.09842(13) -0.12450(11) 0.0271(3) Uani 1 d . . .
C5 C 1.0377(7) 0.2297(5) -0.1818(5) 0.0296(11) Uani 1 d . . .
H5A H 1.0956 0.3069 -0.1312 0.036 Uiso 1 calc R . .
H5B H 1.0828 0.2116 -0.2554 0.036 Uiso 1 calc R . .
C6 C 0.8495(7) 0.2534(5) -0.1964(4) 0.0267(10) Uani 1 d . . .
H6A H 0.7999 0.2543 -0.1270 0.032 Uiso 1 calc R . .
H6B H 0.8355 0.3373 -0.2069 0.032 Uiso 1 calc R . .
N7 N 0.7560(5) 0.1570(4) -0.2936(4) 0.0229(8) Uani 1 d . . .
C8 C 0.6151(6) 0.0864(5) -0.2689(5) 0.0280(10) Uani 1 d . . .
H8A H 0.5512 0.0383 -0.3400 0.034 Uiso 1 calc R . .
H8B H 0.5393 0.1464 -0.2243 0.034 Uiso 1 calc R . .
C9 C 0.6754(7) -0.0033(5) -0.2049(5) 0.0261(10) Uani 1 d . . .
H9A H 0.5788 -0.0336 -0.1756 0.031 Uiso 1 calc R . .
H9B H 0.7536 0.0429 -0.1400 0.031 Uiso 1 calc R . .
S S 0.73637(14) 0.19336(12) -0.41325(9) 0.0226(2) Uani 1 d . . .
O1 O 0.6770(5) 0.0796(4) -0.4997(3) 0.0329(8) Uani 1 d . . .
O2 O 0.8952(5) 0.2506(4) -0.4203(3) 0.0308(8) Uani 1 d . . .
C1P C 0.5811(6) 0.3076(4) -0.4017(3) 0.0240(9) Uani 1 d D . .
C2P C 0.4126(6) 0.2679(5) -0.4246(3) 0.0277(10) Uani 1 d D . .
H2P H 0.3813 0.1811 -0.4486 0.033 Uiso 1 calc R . .
C3P C 0.2920(6) 0.3594(5) -0.4112(4) 0.0325(12) Uani 1 d D . .
H3P H 0.1775 0.3337 -0.4261 0.039 Uiso 1 calc R . .
C4P C 0.3353(6) 0.4883(5) -0.3763(4) 0.0304(11) Uani 1 d D . .
C5P C 0.5053(7) 0.5238(5) -0.3538(4) 0.0316(11) Uani 1 d D . .
H5P H 0.5371 0.6104 -0.3296 0.038 Uiso 1 calc R . .
C6P C 0.6289(6) 0.4350(5) -0.3659(4) 0.0294(11) Uani 1 d D . .
H6P H 0.7433 0.4607 -0.3502 0.035 Uiso 1 calc R . .
C4M C 0.2028(9) 0.5884(7) -0.3612(5) 0.0440(16) Uani 1 d D . .
H4M1 H 0.2501 0.6648 -0.3715 0.066 Uiso 1 calc R . .
H4M2 H 0.1667 0.6075 -0.2858 0.066 Uiso 1 calc R . .
H4M3 H 0.1069 0.5569 -0.4167 0.066 Uiso 1 calc R . .
Cl1S Cl 0.5565(4) -0.4159(3) 0.1146(2) 0.0747(6) Uani 1 d . A -1
C1S C 0.594(2) -0.5117(17) -0.0083(15) 0.056(4) Uiso 0.50 d PG A -1
H1S1 H 0.6739 -0.5043 -0.0592 0.068 Uiso 0.50 d PG A -1
H1S2 H 0.6086 -0.5933 0.0030 0.068 Uiso 0.50 d PG A -1
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
Au1 Au2 3.1155(5) . yes
Au1 S1 2.2581(14) . yes
Au2 S4 2.2711(13) 2_755 yes
Au1 Cl1 2.2664(15) . yes
Au2 Cl1 2.2770(14) . yes
S1 C2 1.826(6) . ?
S1 C9 1.833(5) . ?
C2 C3 1.511(8) . ?
C3 S4 1.823(6) . ?
S4 C5 1.822(6) . ?
C5 C6 1.529(7) . ?
C6 N7 1.488(6) . ?
N7 C8 1.471(6) . ?
N7 S 1.650(4) . ?
C8 C9 1.502(7) . ?
S O1 1.434(4) . ?
S O2 1.435(4) . ?
S C1P 1.759(5) . ?
C1P C6P 1.384(6) . ?
C1P C2P 1.389(6) . ?
C2P C3P 1.385(6) . ?
C3P C4P 1.391(6) . ?
C4P C5P 1.390(6) . ?
C4P C4M 1.517(8) . ?
C5P C6P 1.380(6) . ?
Cl1S C1S 1.634(18) . ?
