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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100289.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_8100289
loop_
_publ_author_name
'Ho, S. Y.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of chloro[tris(2-thienyl)phosphine]gold(I), C₁₂H₉AuClPS₃
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              73
_journal_page_last               74
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C12 H9 AuClPS3'
_chemical_formula_sum            'C12 H9 Au Cl P S3'
_chemical_formula_weight         512.76
_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                112.926(1)
_cell_angle_beta                 102.513(1)
_cell_angle_gamma                98.132(1)
_cell_formula_units_Z            2
_cell_length_a                   9.0698(5)
_cell_length_b                   9.1073(5)
_cell_length_c                   10.4612(6)
_cell_measurement_temperature    203(2)
_cell_volume                     752.04(7)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    2.264
_cod_original_formula_sum        'C12 H9 Au1 Cl1 P1 S3'
_cod_database_code               8100289
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.222898(18) 0.241119(17) 0.002471(15) 0.02121(6) Uani 1 2 d . . .
Cl Cl 0.31293(16) 0.17429(15) -0.19555(13) 0.0351(3) Uani 1 2 d . . .
S1 S 0.12253(19) 0.1891(2) 0.43525(16) 0.0455(4) Uani 1 2 d . . .
S2 S -0.10979(17) 0.48157(19) 0.1362(2) 0.0532(4) Uani 1 2 d . . .
S3a S 0.2175(5) 0.6061(5) 0.4964(4) 0.0521(10) Uani 0.55(1) 2 d P A 1
C12a C 0.393(2) 0.595(2) 0.335(2) 0.051(5) Uiso 0.55(1) 2 d P A 1
H12a H 0.4380 0.5594 0.2584 0.062 Uiso 0.55(1) 2 calc PR A 1
C12b C 0.224(3) 0.612(3) 0.461(2) 0.040(5) Uiso 0.45(1) 2 d P A 2
H12b H 0.1308 0.5922 0.4846 0.048 Uiso 0.45(1) 2 calc PR A 2
S3b S 0.4254(5) 0.5918(5) 0.3208(7) 0.0507(14) Uani 0.45(1) 2 d P A 2
P1 P 0.14373(13) 0.31052(13) 0.20051(12) 0.01896(19) Uani 1 2 d . A .
C1 C 0.1530(5) 0.1611(5) 0.2717(4) 0.0222(8) Uani 1 2 d . . .
C2 C 0.1473(6) 0.0013(7) 0.4125(6) 0.0392(12) Uani 1 2 d . . .
H2 H 0.1399 -0.0413 0.4802 0.047 Uiso 1 2 calc R . .
C3 C 0.1785(7) -0.0811(6) 0.2876(6) 0.0386(12) Uani 1 2 d . . .
H3 H 0.1947 -0.1874 0.2604 0.046 Uiso 1 2 calc R . .
C4 C 0.1854(6) 0.0054(5) 0.1985(5) 0.0296(10) Uani 1 2 d . . .
H4 H 0.2071 -0.0332 0.1089 0.036 Uiso 1 2 calc R . .
C5 C -0.0538(5) 0.3260(5) 0.1741(4) 0.0213(8) Uani 1 2 d . . .
C6 C -0.3021(6) 0.3952(7) 0.1039(7) 0.0431(13) Uani 1 2 d . . .
H6 H -0.3841 0.4393 0.0756 0.052 Uiso 1 2 calc R . .
C7 C -0.3224(6) 0.2581(6) 0.1233(6) 0.0361(11) Uani 1 2 d . . .
H7 H -0.4204 0.1951 0.1107 0.043 Uiso 1 2 calc R . .
C8 C -0.1799(5) 0.2182(5) 0.1650(5) 0.0271(9) Uani 1 2 d . . .
H8 H -0.1733 0.1264 0.1843 0.032 Uiso 1 2 calc R . .
C9 C 0.2592(5) 0.5075(5) 0.3387(5) 0.0239(8) Uani 1 2 d . . .
C10 C 0.3615(8) 0.7643(7) 0.5506(7) 0.0487(15) Uani 1 2 d . . .
H10 H 0.3762 0.8597 0.6361 0.058 Uiso 1 2 calc R A 1
C11 C 0.4586(7) 0.7557(7) 0.4706(7) 0.0502(15) Uani 1 2 d . A .
H11 H 0.5508 0.8350 0.4942 0.060 Uiso 1 2 calc R B 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
Au P1 2.2271(11) . ?
Au Cl 2.2847(12) . ?
S1 C2 1.688(5) . ?
S1 C1 1.719(4) . ?
S2 C6 1.710(6) . ?
S2 C5 1.726(4) . ?
S3A C10 1.617(8) . ?
S3A C9 1.698(6) . ?
C12A C9 1.373(19) . ?
C12A C11 1.51(2) . ?
C12B C10 1.53(2) . ?
C12B C9 1.403(19) . ?
S3B C9 1.675(7) . ?
S3B C11 1.619(8) . ?
P1 C1 1.791(4) . ?
P1 C5 1.787(4) . ?
P1 C9 1.788(4) . ?
C1 C4 1.433(6) . ?
C2 C3 1.344(8) . ?
C3 C4 1.441(6) . ?
C5 C8 1.357(6) . ?
C6 C7 1.335(7) . ?
C7 C8 1.416(6) . ?
C10 C11 1.330(10) . ?
