#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051784.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_7051784
loop_
_publ_author_name
'Strasser, Christoph E.'
'Gabrielli, William F.'
'Esterhuysen, Catharine'
'Schuster, Oliver B.'
'Nogai, Stefan D.'
'Cronje, Stephanie'
'Raubenheimer, Helgard G.'
_publ_section_title
;
 Preparation of tris(azolyl)phosphine gold(i) complexes: digold(i)
 coordination and variation in solid state intermolecular interactions
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              138
_journal_paper_doi               10.1039/b709896k
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C9 H6 Au Cl N3 P S3'
_chemical_formula_sum            'C9 H6 Au Cl N3 P S3'
_chemical_formula_weight         515.73
_chemical_name_common            'tris(thiazol-2-yl)phosphanegold(I) chloride'
_chemical_name_systematic        chlorido[tris(thiazol-2-yl)phosphane]gold(I)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.821(3)
_cell_angle_beta                 97.446(3)
_cell_angle_gamma                106.515(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6111(15)
_cell_length_b                   8.7006(15)
_cell_length_c                   9.5117(17)
_cell_measurement_reflns_used    5845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.277
_cell_measurement_theta_min      2.163
_cell_volume                     676.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7937
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.634
_exptl_absorpt_correction_T_max  0.196
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.293
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0145P)²+0.5242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                3073
_reflns_number_total             3162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709896k.txt
_cod_data_source_block           Compound2b(iii)
_cod_database_code               7051784
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
Au1 Au 0.441517(13) 1.019446(13) 0.193160(11) 0.01345(5) Uani 1 1 d . . .
P1 P 0.26880(10) 0.82241(10) 0.28682(9) 0.01298(16) Uani 1 1 d . . .
Cl1 Cl 0.60757(10) 1.22345(10) 0.08459(9) 0.02200(17) Uani 1 1 d . . .
S21 S -0.06256(10) 0.56491(10) 0.16481(9) 0.02102(17) Uani 1 1 d . . .
S11 S 0.51483(10) 0.62893(10) 0.27161(9) 0.02017(17) Uani 1 1 d . . .
S31 S 0.11503(12) 0.72257(10) 0.56219(9) 0.02567(19) Uani 1 1 d . . .
C31 C 0.2152(4) 0.8669(4) 0.4575(3) 0.0138(6) Uani 1 1 d . . .
N11 N 0.2373(3) 0.5102(3) 0.3554(3) 0.0203(6) Uani 1 1 d . . .
C11 C 0.3299(4) 0.6413(4) 0.3102(3) 0.0146(6) Uani 1 1 d . . .
C13 C 0.3164(4) 0.3933(4) 0.3612(4) 0.0218(7) Uani 1 1 d . . .
H13 H 0.2682 0.2890 0.3914 0.026 Uiso 1 1 calc R . .
N31 N 0.2355(3) 1.0156(3) 0.5024(3) 0.0204(6) Uani 1 1 d . . .
C22 C -0.1944(4) 0.6299(4) 0.0470(3) 0.0190(7) Uani 1 1 d . . .
H22 H -0.2986 0.5651 0.0039 0.023 Uiso 1 1 calc R . .
C21 C 0.0734(4) 0.7544(4) 0.1743(3) 0.0149(6) Uani 1 1 d . . .
N21 N 0.0222(3) 0.8578(3) 0.0966(3) 0.0213(6) Uani 1 1 d . . .
C23 C -0.1297(4) 0.7863(4) 0.0240(4) 0.0217(7) Uani 1 1 d . . .
H23 H -0.1860 0.8430 -0.0386 0.026 Uiso 1 1 calc R . .
C32 C 0.0997(4) 0.8717(5) 0.6729(4) 0.0241(7) Uani 1 1 d . . .
H32 H 0.0497 0.8548 0.7569 0.029 Uiso 1 1 calc R . .
C12 C 0.4662(4) 0.4358(4) 0.3214(4) 0.0217(7) Uani 1 1 d . . .
H12 H 0.5352 0.3679 0.3212 0.026 Uiso 1 1 calc R . .
C33 C 0.1681(4) 1.0163(4) 0.6251(4) 0.0207(7) Uani 1 1 d . . .
H33 H 0.1697 1.1132 0.6733 0.025 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 176.36(3) . . ?
P1 Au1 Cl1 87.61(3) . 2_675 ?
Cl1 Au1 Cl1 90.66(3) . 2_675 ?
C11 P1 C21 103.38(15) . . ?
C11 P1 C31 104.52(14) . . ?
C21 P1 C31 103.64(14) . . ?
C11 P1 Au1 115.46(11) . . ?
C21 P1 Au1 111.45(11) . . ?
C31 P1 Au1 116.89(11) . . ?
Au1 Cl1 S21 140.83(4) . 1_665 ?
C22 S21 C21 88.94(16) . . ?
C12 S11 C11 89.27(16) . . ?
C32 S31 C31 88.81(17) . . ?
N31 C31 S31 115.1(2) . . ?
N31 C31 P1 120.9(2) . . ?
S31 C31 P1 123.62(18) . . ?
C11 N11 C13 109.8(3) . . ?
N11 C11 S11 114.9(2) . . ?
N11 C11 P1 123.3(2) . . ?
S11 C11 P1 121.75(18) . . ?
C12 C13 N11 115.7(3) . . ?
C12 C13 H13 122.1 . . ?
N11 C13 H13 122.1 . . ?
C31 N31 C33 109.6(3) . . ?
C23 C22 S21 110.4(2) . . ?
C23 C22 H22 124.8 . . ?
S21 C22 H22 124.8 . . ?
N21 C21 S21 114.7(2) . . ?
N21 C21 P1 118.8(2) . . ?
S21 C21 P1 126.36(19) . . ?
C21 N21 C23 110.4(3) . . ?
C22 C23 N21 115.6(3) . . ?
C22 C23 H23 122.2 . . ?
N21 C23 H23 122.2 . . ?
C33 C32 S31 110.7(3) . . ?
C33 C32 H32 124.7 . . ?
S31 C32 H32 124.7 . . ?
C13 C12 S11 110.3(3) . . ?
C13 C12 H12 124.9 . . ?
S11 C12 H12 124.9 . . ?
C32 C33 N31 115.9(3) . . ?
C32 C33 H33 122.0 . . ?
N31 C33 H33 122.0 . . ?
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 P1 2.2096(8) . ?
Au1 Cl1 2.2921(8) . ?
Au1 Cl1 3.2660(9) 2_675 ?
P1 C11 1.805(3) . ?
P1 C21 1.810(3) . ?
P1 C31 1.810(3) . ?
Cl1 S21 3.4717(12) 1_665 ?
S21 C22 1.708(3) . ?
S21 C21 1.723(3) . ?
S11 C12 1.702(4) . ?
S11 C11 1.712(3) . ?
S31 C32 1.704(4) . ?
S31 C31 1.719(3) . ?
C31 N31 1.312(4) . ?
N11 C11 1.307(4) . ?
N11 C13 1.374(4) . ?
C13 C12 1.343(5) . ?
C13 H13 0.9500 . ?
N31 C33 1.369(4) . ?
C22 C23 1.349(5) . ?
C22 H22 0.9500 . ?
C21 N21 1.308(4) . ?
N21 C23 1.366(4) . ?
C23 H23 0.9500 . ?
C32 C33 1.342(5) . ?
C32 H32 0.9500 . ?
C12 H12 0.9500 . ?
C33 H33 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Au1 Cl1 S21 -149.67(7) 2_675 . . 1_665 ?
C32 S31 C31 N31 0.0(3) . . . . ?
C32 S31 C31 P1 -172.9(2) . . . . ?
C11 P1 C31 N31 149.2(3) . . . . ?
C21 P1 C31 N31 -102.9(3) . . . . ?
Au1 P1 C31 N31 20.2(3) . . . . ?
C11 P1 C31 S31 -38.3(2) . . . . ?
C21 P1 C31 S31 69.7(2) . . . . ?
Au1 P1 C31 S31 -167.32(14) . . . . ?
C13 N11 C11 S11 0.4(4) . . . . ?
C13 N11 C11 P1 179.6(2) . . . . ?
C12 S11 C11 N11 -0.7(3) . . . . ?
C12 S11 C11 P1 -179.9(2) . . . . ?
C21 P1 C11 N11 -53.5(3) . . . . ?
C31 P1 C11 N11 54.7(3) . . . . ?
Au1 P1 C11 N11 -175.4(2) . . . . ?
C21 P1 C11 S11 125.6(2) . . . . ?
C31 P1 C11 S11 -126.2(2) . . . . ?
Au1 P1 C11 S11 3.7(2) . . . . ?
C11 N11 C13 C12 0.2(4) . . . . ?
S31 C31 N31 C33 -0.4(3) . . . . ?
P1 C31 N31 C33 172.8(2) . . . . ?
C21 S21 C22 C23 -0.5(3) . . . . ?
C22 S21 C21 N21 0.8(3) . . . . ?
C22 S21 C21 P1 177.0(2) . . . . ?
C11 P1 C21 N21 -156.1(3) . . . . ?
C31 P1 C21 N21 95.1(3) . . . . ?
Au1 P1 C21 N21 -31.4(3) . . . . ?
C11 P1 C21 S21 27.9(3) . . . . ?
C31 P1 C21 S21 -80.9(2) . . . . ?
Au1 P1 C21 S21 152.52(17) . . . . ?
S21 C21 N21 C23 -0.9(4) . . . . ?
P1 C21 N21 C23 -177.4(2) . . . . ?
S21 C22 C23 N21 0.1(4) . . . . ?
C21 N21 C23 C22 0.6(4) . . . . ?
C31 S31 C32 C33 0.3(3) . . . . ?
N11 C13 C12 S11 -0.8(4) . . . . ?
C11 S11 C12 C13 0.8(3) . . . . ?
S31 C32 C33 N31 -0.6(4) . . . . ?
C31 N31 C33 C32 0.6(4) . . . . ?
