#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201854.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_7201854
loop_
_publ_author_name
'Kuan, Fong Sheen'
'Yei Ho, Soo'
'Tadbuppa, Primjira P.'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Electronic and steric control over Au⋯Au, C--H⋯O and
 C--H⋯π interactions in the crystal structures of mononuclear
 triarylphosphinegold(i) carbonimidothioates: R3PAu[SC(OMe)=NR′]
 for R = Ph, o-tol, m-tol or p-tol, and
 R′ = Ph, o-tol, m-tol, p-tol or C6H4NO2-4
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              548
_journal_paper_doi               10.1039/b717198f
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C30 H31 Au N O P S'
_chemical_formula_sum            'C30 H31 Au N O P S'
_chemical_formula_weight         681.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                111.187(2)
_cell_angle_beta                 103.553(2)
_cell_angle_gamma                97.693(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7125(8)
_cell_length_b                   11.0257(9)
_cell_length_c                   14.7644(12)
_cell_measurement_reflns_used    4742
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.3
_cell_volume                     1390.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11586
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.444
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000 & Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.07
_refine_diff_density_min         -0.96
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.106
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                6756
_reflns_number_total             7941
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b717198f.txt
_cod_data_source_block           (o-tol)3PAu(SC(OMe)=NC6H4Me-4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201854
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 0.149262(18) 0.308144(15) 0.301887(12) 0.04039(7) Uani 1 1 d . . .
S1 S 0.21909(15) 0.44080(12) 0.22296(10) 0.0471(3) Uani 1 1 d . . .
P1 P 0.08119(12) 0.18023(10) 0.38179(8) 0.0330(2) Uani 1 1 d . . .
O1 O 0.3349(5) 0.2390(4) 0.1616(3) 0.0630(10) Uani 1 1 d . . .
N1 N 0.3449(6) 0.3680(5) 0.0729(4) 0.0590(12) Uani 1 1 d . . .
C1 C 0.3061(6) 0.3449(5) 0.1424(4) 0.0485(11) Uani 1 1 d . . .
C2 C 0.3077(6) 0.4731(5) 0.0455(4) 0.0499(12) Uani 1 1 d . . .
C3 C 0.4090(6) 0.5894(6) 0.0746(4) 0.0528(12) Uani 1 1 d . . .
H3 H 0.5022 0.6040 0.1191 0.063 Uiso 1 1 calc R . .
C4 C 0.3769(6) 0.6867(5) 0.0395(4) 0.0541(12) Uani 1 1 d . . .
H4 H 0.4485 0.7659 0.0604 0.065 Uiso 1 1 calc R . .
C5 C 0.2410(6) 0.6683(5) -0.0258(4) 0.0486(11) Uani 1 1 d . . .
C5' C 0.2057(9) 0.7721(8) -0.0651(6) 0.0719(17) Uani 1 1 d . . .
H5'1 H 0.2629 0.8601 -0.0152 0.108 Uiso 1 1 calc R . .
H5'2 H 0.1026 0.7698 -0.0771 0.108 Uiso 1 1 calc R . .
H5'3 H 0.2288 0.7533 -0.1286 0.108 Uiso 1 1 calc R . .
C6 C 0.1389(6) 0.5514(6) -0.0538(4) 0.0544(13) Uani 1 1 d . . .
H6 H 0.0448 0.5375 -0.0971 0.065 Uiso 1 1 calc R . .
C7 C 0.1716(6) 0.4536(6) -0.0196(4) 0.0530(12) Uani 1 1 d . . .
H7 H 0.1006 0.3738 -0.0410 0.064 Uiso 1 1 calc R . .
C8 C 0.4051(11) 0.1558(9) 0.0964(7) 0.093(3) Uani 1 1 d . . .
H8A H 0.4205 0.0823 0.1157 0.140 Uiso 1 1 calc R . .
H8B H 0.4984 0.2087 0.1036 0.140 Uiso 1 1 calc R . .
H8C H 0.3438 0.1204 0.0261 0.140 Uiso 1 1 calc R . .
C9 C 0.1478(5) 0.0277(4) 0.3479(4) 0.0415(10) Uani 1 1 d . . .
C10 C 0.1243(6) -0.0562(5) 0.2448(4) 0.0538(13) Uani 1 1 d . . .
C11 C 0.1828(7) -0.1688(5) 0.2253(5) 0.0628(17) Uani 1 1 d . . .
H11 H 0.1660 -0.2282 0.1572 0.075 Uiso 1 1 calc R . .
C12 C 0.2635(7) -0.1952(5) 0.3016(6) 0.0666(18) Uani 1 1 d . . .
H12 H 0.3039 -0.2702 0.2855 0.080 Uiso 1 1 calc R . .
C13 C 0.2864(7) -0.1125(5) 0.4029(5) 0.0600(15) Uani 1 1 d . . .
H13 H 0.3409 -0.1315 0.4556 0.072 Uiso 1 1 calc R . .
C14 C 0.2275(6) -0.0013(5) 0.4250(4) 0.0458(10) Uani 1 1 d . . .
H14 H 0.2419 0.0552 0.4934 0.055 Uiso 1 1 calc R . .
C15 C -0.1161(5) 0.1242(4) 0.3538(3) 0.0379(9) Uani 1 1 d . . .
C16 C -0.2061(5) 0.2146(5) 0.3587(4) 0.0450(10) Uani 1 1 d . . .
C17 C -0.3558(6) 0.1655(6) 0.3322(5) 0.0586(13) Uani 1 1 d . . .
H17 H -0.4176 0.2246 0.3349 0.070 Uiso 1 1 calc R . .
C18 C -0.4146(7) 0.0306(7) 0.3018(5) 0.0647(16) Uani 1 1 d . . .
H18 H -0.5162 -0.0010 0.2837 0.078 Uiso 1 1 calc R . .
C19 C -0.3280(7) -0.0569(6) 0.2976(5) 0.0604(14) Uani 1 1 d . . .
H19 H -0.3695 -0.1483 0.2771 0.072 Uiso 1 1 calc R . .
C20 C -0.1785(6) -0.0112(5) 0.3235(4) 0.0483(11) Uani 1 1 d . . .
H20 H -0.1185 -0.0718 0.3208 0.058 Uiso 1 1 calc R . .
C21 C 0.1549(5) 0.2677(4) 0.5196(3) 0.0331(8) Uani 1 1 d . . .
C22 C 0.3039(5) 0.3337(4) 0.5683(3) 0.0376(8) Uani 1 1 d . . .
C23 C 0.3513(6) 0.4035(5) 0.6737(4) 0.0456(10) Uani 1 1 d . . .
H23 H 0.4506 0.4463 0.7069 0.055 Uiso 1 1 calc R . .
C24 C 0.2558(6) 0.4117(5) 0.7309(4) 0.0487(11) Uani 1 1 d . . .
H24 H 0.2901 0.4612 0.8020 0.058 Uiso 1 1 calc R . .
C25 C 0.1110(6) 0.3475(5) 0.6837(4) 0.0478(11) Uani 1 1 d . . .
H25 H 0.0458 0.3532 0.7223 0.057 Uiso 1 1 calc R . .
C26 C 0.0611(5) 0.2743(4) 0.5790(3) 0.0388(9) Uani 1 1 d . . .
H26 H -0.0376 0.2283 0.5474 0.047 Uiso 1 1 calc R . .
C27 C 0.0357(9) -0.0334(7) 0.1573(5) 0.0725(18) Uani 1 1 d . . .
H27A H -0.0608 -0.0286 0.1638 0.109 Uiso 1 1 calc R . .
H27B H 0.0270 -0.1069 0.0937 0.109 Uiso 1 1 calc R . .
H27C H 0.0834 0.0500 0.1578 0.109 Uiso 1 1 calc R . .
C28 C -0.1464(7) 0.3630(5) 0.3948(6) 0.0639(16) Uani 1 1 d . . .
H28A H -0.0878 0.4001 0.4659 0.096 Uiso 1 1 calc R . .
H28B H -0.2265 0.4062 0.3875 0.096 Uiso 1 1 calc R . .
H28C H -0.0863 0.3784 0.3541 0.096 Uiso 1 1 calc R . .
C29 C 0.4161(5) 0.3291(6) 0.5114(4) 0.0497(11) Uani 1 1 d . . .
H29A H 0.5103 0.3841 0.5591 0.075 Uiso 1 1 calc R . .
H29B H 0.3864 0.3630 0.4596 0.075 Uiso 1 1 calc R . .
H29C H 0.4233 0.2373 0.4793 0.075 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'
Au Au -2.0133 8.8022 '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'
O O 0.0106 0.0060 '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'
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 Au S1 179.15(4) . . ?
C1 S1 Au 103.61(18) . . ?
C21 P1 C9 106.0(2) . . ?
C21 P1 C15 106.1(2) . . ?
C9 P1 C15 105.6(2) . . ?
C21 P1 Au 111.83(13) . . ?
C9 P1 Au 111.74(15) . . ?
C15 P1 Au 114.98(15) . . ?
C1 O1 C8 115.6(5) . . ?
C1 N1 C2 121.6(5) . . ?
N1 C1 O1 119.9(5) . . ?
N1 C1 S1 126.6(4) . . ?
O1 C1 S1 113.4(4) . . ?
C3 C2 C7 118.6(5) . . ?
C3 C2 N1 121.1(5) . . ?
C7 C2 N1 120.0(5) . . ?
C2 C3 C4 121.2(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 117.7(5) . . ?
C4 C5 C5' 121.1(6) . . ?
C6 C5 C5' 121.1(6) . . ?
C5 C5' H5'1 109.5 . . ?
C5 C5' H5'2 109.5 . . ?
H5'1 C5' H5'2 109.5 . . ?
C5 C5' H5'3 109.5 . . ?
H5'1 C5' H5'3 109.5 . . ?
H5'2 C5' H5'3 109.5 . . ?
C7 C6 C5 121.5(5) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 120.2(5) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 120.4(5) . . ?
C14 C9 P1 118.9(3) . . ?
C10 C9 P1 120.6(4) . . ?
C9 C10 C11 117.1(6) . . ?
C9 C10 C27 123.4(5) . . ?
C11 C10 C27 119.5(5) . . ?
C12 C11 C10 122.1(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 118.7(6) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C9 C14 C13 121.0(5) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C20 C15 C16 119.5(4) . . ?
C20 C15 P1 119.4(4) . . ?
C16 C15 P1 121.0(3) . . ?
C15 C16 C17 118.6(5) . . ?
C15 C16 C28 122.6(5) . . ?
C17 C16 C28 118.8(5) . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.4(5) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C26 C21 C22 118.9(4) . . ?
C26 C21 P1 119.3(3) . . ?
C22 C21 P1 121.8(3) . . ?
C23 C22 C21 118.5(4) . . ?
C23 C22 C29 118.2(4) . . ?
C21 C22 C29 123.2(4) . . ?
C22 C23 C24 121.7(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C10 C27 H27A 109.5 . . ?
C10 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C10 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C28 H28A 109.5 . . ?
C16 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C16 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 2.2663(10) . ?
Au S1 2.3008(12) . ?
S1 C1 1.746(5) . ?
P1 C21 1.815(4) . ?
P1 C9 1.826(4) . ?
P1 C15 1.831(5) . ?
O1 C1 1.345(6) . ?
O1 C8 1.439(8) . ?
N1 C1 1.267(7) . ?
N1 C2 1.422(7) . ?
C2 C3 1.365(8) . ?
C2 C7 1.377(8) . ?
C3 C4 1.390(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.379(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.377(8) . ?
C5 C5' 1.502(8) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C5' H5'3 0.9700 . ?
C6 C7 1.389(8) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C14 1.383(7) . ?
C9 C10 1.409(7) . ?
C10 C11 1.399(8) . ?
C10 C27 1.498(10) . ?
C11 C12 1.361(10) . ?
C11 H11 0.9400 . ?
C12 C13 1.386(10) . ?
C12 H12 0.9400 . ?
C13 C14 1.387(7) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C20 1.394(6) . ?
C15 C16 1.405(7) . ?
C16 C17 1.389(7) . ?
C16 C28 1.507(7) . ?
C17 C18 1.382(9) . ?
C17 H17 0.9400 . ?
C18 C19 1.357(9) . ?
C18 H18 0.9400 . ?
C19 C20 1.383(8) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C26 1.397(6) . ?
C21 C22 1.412(6) . ?
C22 C23 1.388(7) . ?
C22 C29 1.519(6) . ?
C23 C24 1.385(7) . ?
C23 H23 0.9400 . ?
C24 C25 1.372(8) . ?
C24 H24 0.9400 . ?
C25 C26 1.385(7) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
